(4S)-2,7,7-trimethyl-N,4-bis(2-methylphenyl)-5-oxo-4,4a,6,8-tetrahydroquinoline-3-carboxamide

C27H30N2O2 — CID 6970655

IUPAC(4S)-2,7,7-trimethyl-N,4-bis(2-methylphenyl)-5-oxo-4,4a,6,8-tetrahydroquinoline-3-carboxamide
SMILESCC1=C(C(=O)Nc2ccccc2C)[C@H](c2ccccc2C)C2C(=O)CC(C)(C)CC2=N1
InChIInChI=1S/C27H30N2O2/c1-16-10-6-8-12-19(16)24-23(26(31)29-20-13-9-7-11-17(20)2)18(3)28-21-14-27(4,5)15-22(30)25(21)24/h6-13,24-25H,14-15H2,1-5H3,(H,29,31)/t24-,25?/m0/s1
InChIKeyQDJBWYACYXUAPB-SKCDSABHSA-N
MW414.55 g/mol
LogP5.76
Rot. Bonds3

About (4S)-2,7,7-trimethyl-N,4-bis(2-methylphenyl)-5-oxo-4,4a,6,8-tetrahydroquinoline-3-carboxamide

(4S)-2,7,7-trimethyl-N,4-bis(2-methylphenyl)-5-oxo-4,4a,6,8-tetrahydroquinoline-3-carboxamide (PubChem CID 6970655) has the molecular formula C27H30N2O2 and a molecular weight of 414.55 g/mol. Its IUPAC name is (4S)-2,7,7-trimethyl-N,4-bis(2-methylphenyl)-5-oxo-4,4a,6,8-tetrahydroquinoline-3-carboxamide.

Molecular Properties

Compound Name(4S)-2,7,7-trimethyl-N,4-bis(2-methylphenyl)-5-oxo-4,4a,6,8-tetrahydroquinoline-3-carboxamide
PubChem CID6970655
Molecular FormulaC27H30N2O2
Molecular Weight414.55 g/mol
Exact Mass414.23
IUPAC Name(4S)-2,7,7-trimethyl-N,4-bis(2-methylphenyl)-5-oxo-4,4a,6,8-tetrahydroquinoline-3-carboxamide
SMILESCC1=C(C(=O)Nc2ccccc2C)[C@H](c2ccccc2C)C2C(=O)CC(C)(C)CC2=N1
InChIInChI=1S/C27H30N2O2/c1-16-10-6-8-12-19(16)24-23(26(31)29-20-13-9-7-11-17(20)2)18(3)28-21-14-27(4,5)15-22(30)25(21)24/h6-13,24-25H,14-15H2,1-5H3,(H,29,31)/t24-,25?/m0/s1
InChIKeyQDJBWYACYXUAPB-SKCDSABHSA-N
XLogP5.76
TPSA58.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.55
LogP ≤ 55.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (4S)-2,7,7-trimethyl-N,4-bis(2-methylphenyl)-5-oxo-4,4a,6,8-tetrahydroquinoline-3-carboxamide with MolForge

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Related Compounds

(4S)-4-(3-ethoxy-4-hydroxyphenyl)-2,7,7-trimethyl-N-(2-methylphenyl)-5-oxo-4,4a,6,8-tetrahydroquinoline-3-carboxamide
CID 7909984
4-(2-chlorophenyl)-2,7,7-trimethyl-5-oxo-N-pyridin-2-yl-4,4a,6,8-tetrahydroquinoline-3-carboxamide
CID 91097255
3,7,7-trimethyl-4-(2-methylphenyl)-4,4a,6,8-tetrahydro-2H-pyrazolo[3,4-b]quinolin-5-one
CID 123607285
methyl 4-(2,3-dichlorophenyl)-2,7,7-trimethyl-5-oxo-4,4a,6,8-tetrahydroquinoline-3-carboxylate
CID 90744280
(4R)-4-(4-ethoxy-3-methoxyphenyl)-N-(2-methoxyphenyl)-2,7,7-trimethyl-5-oxo-4,4a,6,8-tetrahydroquinoline-3-carboxamide
CID 7910097
(4S,7R)-2,7-dimethyl-4-(2-methylphenyl)-5-oxo-N-pyridin-2-yl-4a,6,7,8-tetrahydro-4H-quinoline-3-carboxamide
CID 7425701
(4R,7S)-2,7-dimethyl-4-(2-methylphenyl)-5-oxo-N-pyridin-2-yl-4a,6,7,8-tetrahydro-4H-quinoline-3-carboxamide
CID 7425700
cyclopentyl (4R,4aS)-4-(2-chlorophenyl)-2,7,7-trimethyl-5-oxo-4,4a,6,8-tetrahydroquinoline-3-carboxylate
CID 6962759
ethyl (4R)-4-(2-butoxyphenyl)-2,7,7-trimethyl-5-oxo-4,4a,6,8-tetrahydroquinoline-3-carboxylate
CID 7168510
methyl 2,7,7-trimethyl-5-oxo-4-pyridin-3-yl-4,4a,6,8-tetrahydroquinoline-3-carboxylate
CID 91320725
2-phenoxyethyl (4S)-4-(2-butoxyphenyl)-2,7,7-trimethyl-5-oxo-4,4a,6,8-tetrahydroquinoline-3-carboxylate
CID 7089784
4-(2-hydroxyphenyl)-6-methyl-N-(2-methylphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 2851771

Frequently Asked Questions

What is the IUPAC name of (4S)-2,7,7-trimethyl-N,4-bis(2-methylphenyl)-5-oxo-4,4a,6,8-tetrahydroquinoline-3-carboxamide?
The IUPAC name of (4S)-2,7,7-trimethyl-N,4-bis(2-methylphenyl)-5-oxo-4,4a,6,8-tetrahydroquinoline-3-carboxamide (CID 6970655) is (4S)-2,7,7-trimethyl-N,4-bis(2-methylphenyl)-5-oxo-4,4a,6,8-tetrahydroquinoline-3-carboxamide.
What is the SMILES notation for (4S)-2,7,7-trimethyl-N,4-bis(2-methylphenyl)-5-oxo-4,4a,6,8-tetrahydroquinoline-3-carboxamide?
The canonical SMILES for (4S)-2,7,7-trimethyl-N,4-bis(2-methylphenyl)-5-oxo-4,4a,6,8-tetrahydroquinoline-3-carboxamide is CC1=C(C(=O)Nc2ccccc2C)[C@H](c2ccccc2C)C2C(=O)CC(C)(C)CC2=N1.
What is the InChIKey of (4S)-2,7,7-trimethyl-N,4-bis(2-methylphenyl)-5-oxo-4,4a,6,8-tetrahydroquinoline-3-carboxamide?
The InChIKey is QDJBWYACYXUAPB-SKCDSABHSA-N. The full InChI is InChI=1S/C27H30N2O2/c1-16-10-6-8-12-19(16)24-23(26(31)29-20-13-9-7-11-17(20)2)18(3)28-21-14-27(4,5)15-22(30)25(21)24/h6-13,24-25H,14-15H2,1-5H3,(H,29,31)/t24-,25?/m0/s1.
What are the key properties of (4S)-2,7,7-trimethyl-N,4-bis(2-methylphenyl)-5-oxo-4,4a,6,8-tetrahydroquinoline-3-carboxamide?
(4S)-2,7,7-trimethyl-N,4-bis(2-methylphenyl)-5-oxo-4,4a,6,8-tetrahydroquinoline-3-carboxamide has a molecular weight of 414.55 g/mol, XLogP of 5.76, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-2,7,7-trimethyl-N,4-bis(2-methylphenyl)-5-oxo-4,4a,6,8-tetrahydroquinoline-3-carboxamide is sourced from PubChem (CID 6970655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).