(4aR,8aR)-1-methyl-N-[(2-methylphenyl)methyl]-2-oxo-4,5,6,7,8,8a-hexahydro-3H-quinoline-4a-carboxamide

C19H26N2O2 — CID 91925284

IUPAC(4aR,8aR)-1-methyl-N-[(2-methylphenyl)methyl]-2-oxo-4,5,6,7,8,8a-hexahydro-3H-quinoline-4a-carboxamide
SMILESCc1ccccc1CNC(=O)[C@@]12CCCC[C@H]1N(C)C(=O)CC2
InChIInChI=1S/C19H26N2O2/c1-14-7-3-4-8-15(14)13-20-18(23)19-11-6-5-9-16(19)21(2)17(22)10-12-19/h3-4,7-8,16H,5-6,9-13H2,1-2H3,(H,20,23)/t16-,19-/m1/s1
InChIKeyWCQUJOMVXVFJJH-VQIMIIECSA-N
MW314.43 g/mol
LogP2.79
Rot. Bonds3

About (4aR,8aR)-1-methyl-N-[(2-methylphenyl)methyl]-2-oxo-4,5,6,7,8,8a-hexahydro-3H-quinoline-4a-carboxamide

(4aR,8aR)-1-methyl-N-[(2-methylphenyl)methyl]-2-oxo-4,5,6,7,8,8a-hexahydro-3H-quinoline-4a-carboxamide (PubChem CID 91925284) has the molecular formula C19H26N2O2 and a molecular weight of 314.43 g/mol. Its IUPAC name is (4aR,8aR)-1-methyl-N-[(2-methylphenyl)methyl]-2-oxo-4,5,6,7,8,8a-hexahydro-3H-quinoline-4a-carboxamide.

Molecular Properties

Compound Name(4aR,8aR)-1-methyl-N-[(2-methylphenyl)methyl]-2-oxo-4,5,6,7,8,8a-hexahydro-3H-quinoline-4a-carboxamide
PubChem CID91925284
Molecular FormulaC19H26N2O2
Molecular Weight314.43 g/mol
Exact Mass314.20
IUPAC Name(4aR,8aR)-1-methyl-N-[(2-methylphenyl)methyl]-2-oxo-4,5,6,7,8,8a-hexahydro-3H-quinoline-4a-carboxamide
SMILESCc1ccccc1CNC(=O)[C@@]12CCCC[C@H]1N(C)C(=O)CC2
InChIInChI=1S/C19H26N2O2/c1-14-7-3-4-8-15(14)13-20-18(23)19-11-6-5-9-16(19)21(2)17(22)10-12-19/h3-4,7-8,16H,5-6,9-13H2,1-2H3,(H,20,23)/t16-,19-/m1/s1
InChIKeyWCQUJOMVXVFJJH-VQIMIIECSA-N
XLogP2.79
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.43
LogP ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (4aR,8aR)-1-methyl-N-[(2-methylphenyl)methyl]-2-oxo-4,5,6,7,8,8a-hexahydro-3H-quinoline-4a-carboxamide?
The IUPAC name of (4aR,8aR)-1-methyl-N-[(2-methylphenyl)methyl]-2-oxo-4,5,6,7,8,8a-hexahydro-3H-quinoline-4a-carboxamide (CID 91925284) is (4aR,8aR)-1-methyl-N-[(2-methylphenyl)methyl]-2-oxo-4,5,6,7,8,8a-hexahydro-3H-quinoline-4a-carboxamide.
What is the SMILES notation for (4aR,8aR)-1-methyl-N-[(2-methylphenyl)methyl]-2-oxo-4,5,6,7,8,8a-hexahydro-3H-quinoline-4a-carboxamide?
The canonical SMILES for (4aR,8aR)-1-methyl-N-[(2-methylphenyl)methyl]-2-oxo-4,5,6,7,8,8a-hexahydro-3H-quinoline-4a-carboxamide is Cc1ccccc1CNC(=O)[C@@]12CCCC[C@H]1N(C)C(=O)CC2.
What is the InChIKey of (4aR,8aR)-1-methyl-N-[(2-methylphenyl)methyl]-2-oxo-4,5,6,7,8,8a-hexahydro-3H-quinoline-4a-carboxamide?
The InChIKey is WCQUJOMVXVFJJH-VQIMIIECSA-N. The full InChI is InChI=1S/C19H26N2O2/c1-14-7-3-4-8-15(14)13-20-18(23)19-11-6-5-9-16(19)21(2)17(22)10-12-19/h3-4,7-8,16H,5-6,9-13H2,1-2H3,(H,20,23)/t16-,19-/m1/s1.
What are the key properties of (4aR,8aR)-1-methyl-N-[(2-methylphenyl)methyl]-2-oxo-4,5,6,7,8,8a-hexahydro-3H-quinoline-4a-carboxamide?
(4aR,8aR)-1-methyl-N-[(2-methylphenyl)methyl]-2-oxo-4,5,6,7,8,8a-hexahydro-3H-quinoline-4a-carboxamide has a molecular weight of 314.43 g/mol, XLogP of 2.79, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,8aR)-1-methyl-N-[(2-methylphenyl)methyl]-2-oxo-4,5,6,7,8,8a-hexahydro-3H-quinoline-4a-carboxamide is sourced from PubChem (CID 91925284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).