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Lyplal1-in-1

CAT: 0926-RDD12974Size: 50 mgDry Ice: NoHazardous: No
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CAT#:0926-RDD12974Size:50 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
1966129-74-7
Smiles
C1CC (C (N (C1) C (=O) N2C=NC (=N2) C3=CC=C (C=C3) C4=CN=C (N=C4) N5CCOCC5) C6=CC=CC=C6) C (=O) O
Molecular Formula
C29H29N7O4
Molecular Weight
539.6 g/mol
Controlled
No

Chemical Information

Lyplal1-IN-1
CAS Number1966129-74-7
PubChem CID122172795
IUPAC Name(2R,3R)-1-[3-[4-(2-morpholin-4-ylpyrimidin-5-yl)phenyl]-1,2,4-triazole-1-carbonyl]-2-phenylpiperidine-3-carboxylic acid
Molecular FormulaC29H29N7O4
Molecular Weight539.6
XLogP3.1
Topological Polar Surface Area127
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count9
Rotatable Bond Count5
Heavy Atom Count40
Formal Charge0
Complexity851
SMILES
C1C[C@H]([C@@H](N(C1)C(=O)N2C=NC(=N2)C3=CC=C(C=C3)C4=CN=C(N=C4)N5CCOCC5)C6=CC=CC=C6)C(=O)O
InChI
InChI=1S/C29H29N7O4/c37-27(38)24-7-4-12-35(25(24)21-5-2-1-3-6-21)29(39)36-19-32-26(33-36)22-10-8-20(9-11-22)23-17-30-28(31-18-23)34-13-15-40-16-14-34/h1-3,5-6,8-11,17-19,24-25H,4,7,12-16H2,(H,37,38)/t24-,25+/m1/s1
InChIKey
OWBNMAVVNDAXQY-RPBOFIJWSA-N
Chemical Structure
2D Structure
2D structure of Lyplal1-IN-1
CAS: 1966129-74-7
CID: 122172795
Formula: C29H29N7O4
MW: 539.6
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight539.6
XLogP33.1
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count9
Rotatable Bond Count5
Exact Mass539.22810243
Monoisotopic Mass539.22810243
Topological Polar Surface Area127 Ų
Heavy Atom Count40
Formal Charge0
Complexity851
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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