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cis-Ned-19 Methyl Ester

CAT: 0572-TRC-N388765-25MGSize: 25 mgDry Ice: NoHazardous: No
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CAT#:0572-TRC-N388765-25MGSize:25 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
1137264-04-0
Synonyms
(1R,3R)-1-[3-[[4-(2-Fluorophenyl)-1-piperazinyl]methyl]-4-methoxyphenyl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylic Acid
Hazard Statement
No Data Available
Smiles
COC([C@@H]1CC2=C(NC3=CC=CC=C32)[C@H](C4=CC(CN5CCN(C6=C(C=CC=C6)F)CC5)=C(C=C4)OC)N1)=O
Molecular Formula
C31H33FN4O3
Molecular Weight
528.62
InChI
InChI=1S/C31H33FN4O3/c1-38-28-12-11-20(17-21(28)19-35-13-15-36(16-14-35)27-10-6-4-8-24(27)32)29-30-23(18-26(34-29)31(37)39-2)22-7-3-5-9-25(22)33-30/h3-12,17,26,29,33-34H,13-16,18-19H2,1-2H3/t26-,29-/m0/s1
Additionnal Information
IUPAC name: methyl (1S,3S)-1-(3-((4-(2-fluorophenyl)piperazin-1-yl)methyl)-4-methoxyphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylate
Shipping Conditions
Room Temperature

Chemical Information

cis-Ned-19 Methyl Ester
CAS Number1137264-04-0
PubChem CID68638159
IUPAC Namemethyl (1S,3S)-1-[3-[[4-(2-fluorophenyl)piperazin-1-yl]methyl]-4-methoxyphenyl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylate
Molecular FormulaC31H33FN4O3
Molecular Weight528.6
XLogP4.6
Topological Polar Surface Area69.8
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count7
Rotatable Bond Count7
Heavy Atom Count39
Formal Charge0
Complexity826
SMILES
COC1=C(C=C(C=C1)[C@H]2C3=C(C[C@H](N2)C(=O)OC)C4=CC=CC=C4N3)CN5CCN(CC5)C6=CC=CC=C6F
InChI
InChI=1S/C31H33FN4O3/c1-38-28-12-11-20(17-21(28)19-35-13-15-36(16-14-35)27-10-6-4-8-24(27)32)29-30-23(18-26(34-29)31(37)39-2)22-7-3-5-9-25(22)33-30/h3-12,17,26,29,33-34H,13-16,18-19H2,1-2H3/t26-,29-/m0/s1
InChIKey
NBQAXYMLTXNBOS-WNJJXGMVSA-N
Chemical Structure
2D Structure
2D structure of cis-Ned-19 Methyl Ester
CAS: 1137264-04-0
CID: 68638159
Formula: C31H33FN4O3
MW: 528.6
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight528.6
XLogP34.6
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count7
Rotatable Bond Count7
Exact Mass528.25366909
Monoisotopic Mass528.25366909
Topological Polar Surface Area69.8 Ų
Heavy Atom Count39
Formal Charge0
Complexity826
Isotope Atom Count0
Defined Atom Stereocenter Count2
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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