3-[(4S,4aS,8aS)-4-methyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonyl]-6-methyl-1H-pyridin-2-one

C17H24N2O2 — CID 95976652

IUPAC3-[(4S,4aS,8aS)-4-methyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonyl]-6-methyl-1H-pyridin-2-one
SMILESCc1ccc(C(=O)N2CC[C@H](C)[C@@H]3CCCC[C@@H]32)c(=O)[nH]1
InChIInChI=1S/C17H24N2O2/c1-11-9-10-19(15-6-4-3-5-13(11)15)17(21)14-8-7-12(2)18-16(14)20/h7-8,11,13,15H,3-6,9-10H2,1-2H3,(H,18,20)/t11-,13-,15-/m0/s1
InChIKeyNKMRZJKYWZUZCB-WHOFXGATSA-N
MW288.39 g/mol
LogP2.72
Rot. Bonds1

About 3-[(4S,4aS,8aS)-4-methyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonyl]-6-methyl-1H-pyridin-2-one

3-[(4S,4aS,8aS)-4-methyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonyl]-6-methyl-1H-pyridin-2-one (PubChem CID 95976652) has the molecular formula C17H24N2O2 and a molecular weight of 288.39 g/mol. Its IUPAC name is 3-[(4S,4aS,8aS)-4-methyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonyl]-6-methyl-1H-pyridin-2-one.

Molecular Properties

Compound Name3-[(4S,4aS,8aS)-4-methyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonyl]-6-methyl-1H-pyridin-2-one
PubChem CID95976652
Molecular FormulaC17H24N2O2
Molecular Weight288.39 g/mol
Exact Mass288.18
IUPAC Name3-[(4S,4aS,8aS)-4-methyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonyl]-6-methyl-1H-pyridin-2-one
SMILESCc1ccc(C(=O)N2CC[C@H](C)[C@@H]3CCCC[C@@H]32)c(=O)[nH]1
InChIInChI=1S/C17H24N2O2/c1-11-9-10-19(15-6-4-3-5-13(11)15)17(21)14-8-7-12(2)18-16(14)20/h7-8,11,13,15H,3-6,9-10H2,1-2H3,(H,18,20)/t11-,13-,15-/m0/s1
InChIKeyNKMRZJKYWZUZCB-WHOFXGATSA-N
XLogP2.72
TPSA53.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.39
LogP ≤ 52.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 3-[(4S,4aS,8aS)-4-methyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonyl]-6-methyl-1H-pyridin-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[(4S,4aS,8aS)-4-methyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonyl]-6-methyl-1H-pyridin-2-one?
The IUPAC name of 3-[(4S,4aS,8aS)-4-methyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonyl]-6-methyl-1H-pyridin-2-one (CID 95976652) is 3-[(4S,4aS,8aS)-4-methyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonyl]-6-methyl-1H-pyridin-2-one.
What is the SMILES notation for 3-[(4S,4aS,8aS)-4-methyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonyl]-6-methyl-1H-pyridin-2-one?
The canonical SMILES for 3-[(4S,4aS,8aS)-4-methyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonyl]-6-methyl-1H-pyridin-2-one is Cc1ccc(C(=O)N2CC[C@H](C)[C@@H]3CCCC[C@@H]32)c(=O)[nH]1.
What is the InChIKey of 3-[(4S,4aS,8aS)-4-methyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonyl]-6-methyl-1H-pyridin-2-one?
The InChIKey is NKMRZJKYWZUZCB-WHOFXGATSA-N. The full InChI is InChI=1S/C17H24N2O2/c1-11-9-10-19(15-6-4-3-5-13(11)15)17(21)14-8-7-12(2)18-16(14)20/h7-8,11,13,15H,3-6,9-10H2,1-2H3,(H,18,20)/t11-,13-,15-/m0/s1.
What are the key properties of 3-[(4S,4aS,8aS)-4-methyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonyl]-6-methyl-1H-pyridin-2-one?
3-[(4S,4aS,8aS)-4-methyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonyl]-6-methyl-1H-pyridin-2-one has a molecular weight of 288.39 g/mol, XLogP of 2.72, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4S,4aS,8aS)-4-methyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonyl]-6-methyl-1H-pyridin-2-one is sourced from PubChem (CID 95976652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).