(1S,6S)-N-(5-methyl-6-oxo-1H-pyridin-3-yl)-6-phenyl-7-azabicyclo[4.2.0]octane-7-carboxamide

C20H23N3O2 — CID 97331908

IUPAC(1S,6S)-N-(5-methyl-6-oxo-1H-pyridin-3-yl)-6-phenyl-7-azabicyclo[4.2.0]octane-7-carboxamide
SMILESCc1cc(NC(=O)N2C[C@@H]3CCCC[C@@]32c2ccccc2)c[nH]c1=O
InChIInChI=1S/C20H23N3O2/c1-14-11-17(12-21-18(14)24)22-19(25)23-13-16-9-5-6-10-20(16,23)15-7-3-2-4-8-15/h2-4,7-8,11-12,16H,5-6,9-10,13H2,1H3,(H,21,24)(H,22,25)/t16-,20+/m0/s1
InChIKeyGMDONVSREAUEQO-OXJNMPFZSA-N
MW337.42 g/mol
LogP3.62
Rot. Bonds2

About (1S,6S)-N-(5-methyl-6-oxo-1H-pyridin-3-yl)-6-phenyl-7-azabicyclo[4.2.0]octane-7-carboxamide

(1S,6S)-N-(5-methyl-6-oxo-1H-pyridin-3-yl)-6-phenyl-7-azabicyclo[4.2.0]octane-7-carboxamide (PubChem CID 97331908) has the molecular formula C20H23N3O2 and a molecular weight of 337.42 g/mol. Its IUPAC name is (1S,6S)-N-(5-methyl-6-oxo-1H-pyridin-3-yl)-6-phenyl-7-azabicyclo[4.2.0]octane-7-carboxamide.

Molecular Properties

Compound Name(1S,6S)-N-(5-methyl-6-oxo-1H-pyridin-3-yl)-6-phenyl-7-azabicyclo[4.2.0]octane-7-carboxamide
PubChem CID97331908
Molecular FormulaC20H23N3O2
Molecular Weight337.42 g/mol
Exact Mass337.18
IUPAC Name(1S,6S)-N-(5-methyl-6-oxo-1H-pyridin-3-yl)-6-phenyl-7-azabicyclo[4.2.0]octane-7-carboxamide
SMILESCc1cc(NC(=O)N2C[C@@H]3CCCC[C@@]32c2ccccc2)c[nH]c1=O
InChIInChI=1S/C20H23N3O2/c1-14-11-17(12-21-18(14)24)22-19(25)23-13-16-9-5-6-10-20(16,23)15-7-3-2-4-8-15/h2-4,7-8,11-12,16H,5-6,9-10,13H2,1H3,(H,21,24)(H,22,25)/t16-,20+/m0/s1
InChIKeyGMDONVSREAUEQO-OXJNMPFZSA-N
XLogP3.62
TPSA65.20 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.42
LogP ≤ 53.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (1S,6S)-N-(5-methyl-6-oxo-1H-pyridin-3-yl)-6-phenyl-7-azabicyclo[4.2.0]octane-7-carboxamide?
The IUPAC name of (1S,6S)-N-(5-methyl-6-oxo-1H-pyridin-3-yl)-6-phenyl-7-azabicyclo[4.2.0]octane-7-carboxamide (CID 97331908) is (1S,6S)-N-(5-methyl-6-oxo-1H-pyridin-3-yl)-6-phenyl-7-azabicyclo[4.2.0]octane-7-carboxamide.
What is the SMILES notation for (1S,6S)-N-(5-methyl-6-oxo-1H-pyridin-3-yl)-6-phenyl-7-azabicyclo[4.2.0]octane-7-carboxamide?
The canonical SMILES for (1S,6S)-N-(5-methyl-6-oxo-1H-pyridin-3-yl)-6-phenyl-7-azabicyclo[4.2.0]octane-7-carboxamide is Cc1cc(NC(=O)N2C[C@@H]3CCCC[C@@]32c2ccccc2)c[nH]c1=O.
What is the InChIKey of (1S,6S)-N-(5-methyl-6-oxo-1H-pyridin-3-yl)-6-phenyl-7-azabicyclo[4.2.0]octane-7-carboxamide?
The InChIKey is GMDONVSREAUEQO-OXJNMPFZSA-N. The full InChI is InChI=1S/C20H23N3O2/c1-14-11-17(12-21-18(14)24)22-19(25)23-13-16-9-5-6-10-20(16,23)15-7-3-2-4-8-15/h2-4,7-8,11-12,16H,5-6,9-10,13H2,1H3,(H,21,24)(H,22,25)/t16-,20+/m0/s1.
What are the key properties of (1S,6S)-N-(5-methyl-6-oxo-1H-pyridin-3-yl)-6-phenyl-7-azabicyclo[4.2.0]octane-7-carboxamide?
(1S,6S)-N-(5-methyl-6-oxo-1H-pyridin-3-yl)-6-phenyl-7-azabicyclo[4.2.0]octane-7-carboxamide has a molecular weight of 337.42 g/mol, XLogP of 3.62, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,6S)-N-(5-methyl-6-oxo-1H-pyridin-3-yl)-6-phenyl-7-azabicyclo[4.2.0]octane-7-carboxamide is sourced from PubChem (CID 97331908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).