(4aS,8aR)-N-(3-chlorophenyl)-4-oxo-2,3,4a,5,6,7,8,8a-octahydroquinoline-1-carboxamide

C16H19ClN2O2 — CID 162489958

IUPAC(4aS,8aR)-N-(3-chlorophenyl)-4-oxo-2,3,4a,5,6,7,8,8a-octahydroquinoline-1-carboxamide
SMILESO=C1CCN(C(=O)Nc2cccc(Cl)c2)[C@@H]2CCCC[C@H]12
InChIInChI=1S/C16H19ClN2O2/c17-11-4-3-5-12(10-11)18-16(21)19-9-8-15(20)13-6-1-2-7-14(13)19/h3-5,10,13-14H,1-2,6-9H2,(H,18,21)/t13-,14+/m0/s1
InChIKeyAXKGMNWDAHRSFT-UONOGXRCSA-N
MW306.79 g/mol
LogP3.71
Rot. Bonds1

About (4aS,8aR)-N-(3-chlorophenyl)-4-oxo-2,3,4a,5,6,7,8,8a-octahydroquinoline-1-carboxamide

(4aS,8aR)-N-(3-chlorophenyl)-4-oxo-2,3,4a,5,6,7,8,8a-octahydroquinoline-1-carboxamide (PubChem CID 162489958) has the molecular formula C16H19ClN2O2 and a molecular weight of 306.79 g/mol. Its IUPAC name is (4aS,8aR)-N-(3-chlorophenyl)-4-oxo-2,3,4a,5,6,7,8,8a-octahydroquinoline-1-carboxamide.

Molecular Properties

Compound Name(4aS,8aR)-N-(3-chlorophenyl)-4-oxo-2,3,4a,5,6,7,8,8a-octahydroquinoline-1-carboxamide
PubChem CID162489958
Molecular FormulaC16H19ClN2O2
Molecular Weight306.79 g/mol
Exact Mass306.11
IUPAC Name(4aS,8aR)-N-(3-chlorophenyl)-4-oxo-2,3,4a,5,6,7,8,8a-octahydroquinoline-1-carboxamide
SMILESO=C1CCN(C(=O)Nc2cccc(Cl)c2)[C@@H]2CCCC[C@H]12
InChIInChI=1S/C16H19ClN2O2/c17-11-4-3-5-12(10-11)18-16(21)19-9-8-15(20)13-6-1-2-7-14(13)19/h3-5,10,13-14H,1-2,6-9H2,(H,18,21)/t13-,14+/m0/s1
InChIKeyAXKGMNWDAHRSFT-UONOGXRCSA-N
XLogP3.71
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.79
LogP ≤ 53.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (4aS,8aR)-N-(3-chlorophenyl)-4-oxo-2,3,4a,5,6,7,8,8a-octahydroquinoline-1-carboxamide?
The IUPAC name of (4aS,8aR)-N-(3-chlorophenyl)-4-oxo-2,3,4a,5,6,7,8,8a-octahydroquinoline-1-carboxamide (CID 162489958) is (4aS,8aR)-N-(3-chlorophenyl)-4-oxo-2,3,4a,5,6,7,8,8a-octahydroquinoline-1-carboxamide.
What is the SMILES notation for (4aS,8aR)-N-(3-chlorophenyl)-4-oxo-2,3,4a,5,6,7,8,8a-octahydroquinoline-1-carboxamide?
The canonical SMILES for (4aS,8aR)-N-(3-chlorophenyl)-4-oxo-2,3,4a,5,6,7,8,8a-octahydroquinoline-1-carboxamide is O=C1CCN(C(=O)Nc2cccc(Cl)c2)[C@@H]2CCCC[C@H]12.
What is the InChIKey of (4aS,8aR)-N-(3-chlorophenyl)-4-oxo-2,3,4a,5,6,7,8,8a-octahydroquinoline-1-carboxamide?
The InChIKey is AXKGMNWDAHRSFT-UONOGXRCSA-N. The full InChI is InChI=1S/C16H19ClN2O2/c17-11-4-3-5-12(10-11)18-16(21)19-9-8-15(20)13-6-1-2-7-14(13)19/h3-5,10,13-14H,1-2,6-9H2,(H,18,21)/t13-,14+/m0/s1.
What are the key properties of (4aS,8aR)-N-(3-chlorophenyl)-4-oxo-2,3,4a,5,6,7,8,8a-octahydroquinoline-1-carboxamide?
(4aS,8aR)-N-(3-chlorophenyl)-4-oxo-2,3,4a,5,6,7,8,8a-octahydroquinoline-1-carboxamide has a molecular weight of 306.79 g/mol, XLogP of 3.71, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,8aR)-N-(3-chlorophenyl)-4-oxo-2,3,4a,5,6,7,8,8a-octahydroquinoline-1-carboxamide is sourced from PubChem (CID 162489958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).