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VU0661013

CAT: 0127-BUP09336-05Size: 50 mgDry Ice: NoHazardous: No
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CAT#:0127-BUP09336-05Size:50 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
2131184-57-9
Synonyms
VU661013
Purity
=98%
Smiles
C[C@@H]1CN(c2cn(C)c3ccc(cc23)C(O)=O)C(=O)c2c(CCCOc3cc(C)c(Cl)c(C)c3)c3ccc(Cl)c(-c4c(C)nn(C)c4C)c3n12

Chemical Information

3-((4R)-7-chloro-10-(3-(4-chloro-3,5-dimethylphenoxy)propyl)-4-methyl-1-oxo-6-(1,3,5-trimethyl-1H-pyrazol-4-yl)-3,4-dihydropyrazino(1,2-a)indol-2(1H)-yl)-1-methyl-1H-indole-5-carboxylic acid
CAS Number2131184-57-9
PubChem CID134828256
IUPAC Name3-[(4R)-7-chloro-10-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-4-methyl-1-oxo-6-(1,3,5-trimethylpyrazol-4-yl)-3,4-dihydropyrazino[1,2-a]indol-2-yl]-1-methylindole-5-carboxylic acid
Molecular FormulaC39H39Cl2N5O4
Molecular Weight712.7
XLogP8.1
Topological Polar Surface Area94.5
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count5
Rotatable Bond Count8
Heavy Atom Count50
Formal Charge0
Complexity1230
SMILES
C[C@@H]1CN(C(=O)C2=C(C3=C(N12)C(=C(C=C3)Cl)C4=C(N(N=C4C)C)C)CCCOC5=CC(=C(C(=C5)C)Cl)C)C6=CN(C7=C6C=C(C=C7)C(=O)O)C
InChI
InChI=1S/C39H39Cl2N5O4/c1-20-15-26(16-21(2)35(20)41)50-14-8-9-27-28-11-12-30(40)34(33-23(4)42-44(7)24(33)5)36(28)46-22(3)18-45(38(47)37(27)46)32-19-43(6)31-13-10-25(39(48)49)17-29(31)32/h10-13,15-17,19,22H,8-9,14,18H2,1-7H3,(H,48,49)/t22-/m1/s1
InChIKey
BSAYHBZFNXDOIJ-JOCHJYFZSA-N
Chemical Structure
2D Structure
2D structure of 3-((4R)-7-chloro-10-(3-(4-chloro-3,5-dimethylphenoxy)propyl)-4-methyl-1-oxo-6-(1,3,5-trimethyl-1H-pyrazol-4-yl)-3,4-dihydropyrazino(1,2-a)indol-2(1H)-yl)-1-methyl-1H-indole-5-carboxylic acid
CAS: 2131184-57-9
CID: 134828256
Formula: C39H39Cl2N5O4
MW: 712.7
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight712.7
XLogP38.1
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count5
Rotatable Bond Count8
Exact Mass711.2379101
Monoisotopic Mass711.2379101
Topological Polar Surface Area94.5 Ų
Heavy Atom Count50
Formal Charge0
Complexity1230
Isotope Atom Count0
Defined Atom Stereocenter Count1
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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CatalogName
MBS133171VU0661013

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