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

C27H30N2O2S — CID 78587090

IUPAC2,7,7-trimethyl-N-(2-methylphenyl)-4-(4-methylsulfanylphenyl)-5-oxo-3,4,6,8-tetrahydroquinoline-3-carboxamide
SMILESCSc1ccc(C2C3=C(CC(C)(C)CC3=O)N=C(C)C2C(=O)Nc2ccccc2C)cc1
InChIInChI=1S/C27H30N2O2S/c1-16-8-6-7-9-20(16)29-26(31)23-17(2)28-21-14-27(3,4)15-22(30)25(21)24(23)18-10-12-19(32-5)13-11-18/h6-13,23-24H,14-15H2,1-5H3,(H,29,31)
InChIKeyAYLLHGLPPNRGBU-UHFFFAOYSA-N
MW446.62 g/mol
LogP6.17
Rot. Bonds4

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

2,7,7-trimethyl-N-(2-methylphenyl)-4-(4-methylsulfanylphenyl)-5-oxo-3,4,6,8-tetrahydroquinoline-3-carboxamide (PubChem CID 78587090) has the molecular formula C27H30N2O2S and a molecular weight of 446.62 g/mol. Its IUPAC name is 2,7,7-trimethyl-N-(2-methylphenyl)-4-(4-methylsulfanylphenyl)-5-oxo-3,4,6,8-tetrahydroquinoline-3-carboxamide.

Molecular Properties

Compound Name2,7,7-trimethyl-N-(2-methylphenyl)-4-(4-methylsulfanylphenyl)-5-oxo-3,4,6,8-tetrahydroquinoline-3-carboxamide
PubChem CID78587090
Molecular FormulaC27H30N2O2S
Molecular Weight446.62 g/mol
Exact Mass446.20
IUPAC Name2,7,7-trimethyl-N-(2-methylphenyl)-4-(4-methylsulfanylphenyl)-5-oxo-3,4,6,8-tetrahydroquinoline-3-carboxamide
SMILESCSc1ccc(C2C3=C(CC(C)(C)CC3=O)N=C(C)C2C(=O)Nc2ccccc2C)cc1
InChIInChI=1S/C27H30N2O2S/c1-16-8-6-7-9-20(16)29-26(31)23-17(2)28-21-14-27(3,4)15-22(30)25(21)24(23)18-10-12-19(32-5)13-11-18/h6-13,23-24H,14-15H2,1-5H3,(H,29,31)
InChIKeyAYLLHGLPPNRGBU-UHFFFAOYSA-N
XLogP6.17
TPSA58.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.62
LogP ≤ 56.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

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Related Compounds

(4R)-4-(4-fluorophenyl)-2-methyl-N-(2-methylphenyl)-5-oxo-4,6,7,8-tetrahydro-3H-quinoline-3-carboxamide
CID 6970012
(4S)-4-(4-fluorophenyl)-2-methyl-N-(2-methylphenyl)-5-oxo-4,6,7,8-tetrahydro-3H-quinoline-3-carboxamide
CID 6970013
(4R)-4-(4-hydroxyphenyl)-2-methyl-N-(2-methylphenyl)-5-oxo-4,6,7,8-tetrahydro-3H-quinoline-3-carboxamide
CID 7447416
(4S)-2,7,7-trimethyl-4-(2-methylphenyl)-N-(4-methyl-2-pyridinyl)-5-oxo-3,4,6,8-tetrahydroquinoline-3-carboxamide
CID 7309170
methyl (4S)-2,7,7-trimethyl-5-oxo-4-pyridin-4-yl-3,4,6,8-tetrahydroquinoline-3-carboxylate
CID 6936348
ethyl (3S,4S)-4-(4-ethylphenyl)-2,7,7-trimethyl-5-oxo-3,4,6,8-tetrahydroquinoline-3-carboxylate
CID 7313765
ethyl (4S)-4-(4-bromophenyl)-2,7,7-trimethyl-5-oxo-3,4,6,8-tetrahydroquinoline-3-carboxylate
CID 6966842
[(2R)-oxolan-2-yl]methyl (4R)-2,7,7-trimethyl-5-oxo-4-phenyl-3,4,6,8-tetrahydroquinoline-3-carboxylate
CID 7409497
2-phenylethyl (4S)-4-(4-chlorophenyl)-2,7,7-trimethyl-5-oxo-3,4,6,8-tetrahydroquinoline-3-carboxylate
CID 6967766
ethyl (4R)-2,7,7-trimethyl-5-oxo-4-(4-propan-2-ylphenyl)-3,4,6,8-tetrahydroquinoline-3-carboxylate
CID 6960393
2-phenylethyl (4R)-4-(4-methoxyphenyl)-2,7,7-trimethyl-5-oxo-3,4,6,8-tetrahydroquinoline-3-carboxylate
CID 6967744
(4S,7S)-4-(4-chlorophenyl)-N-(2,6-difluorophenyl)-2-methyl-5-oxo-7-phenyl-4,6,7,8-tetrahydro-3H-quinoline-3-carboxamide
CID 7307738

Frequently Asked Questions

What is the IUPAC name of 2,7,7-trimethyl-N-(2-methylphenyl)-4-(4-methylsulfanylphenyl)-5-oxo-3,4,6,8-tetrahydroquinoline-3-carboxamide?
The IUPAC name of 2,7,7-trimethyl-N-(2-methylphenyl)-4-(4-methylsulfanylphenyl)-5-oxo-3,4,6,8-tetrahydroquinoline-3-carboxamide (CID 78587090) is 2,7,7-trimethyl-N-(2-methylphenyl)-4-(4-methylsulfanylphenyl)-5-oxo-3,4,6,8-tetrahydroquinoline-3-carboxamide.
What is the SMILES notation for 2,7,7-trimethyl-N-(2-methylphenyl)-4-(4-methylsulfanylphenyl)-5-oxo-3,4,6,8-tetrahydroquinoline-3-carboxamide?
The canonical SMILES for 2,7,7-trimethyl-N-(2-methylphenyl)-4-(4-methylsulfanylphenyl)-5-oxo-3,4,6,8-tetrahydroquinoline-3-carboxamide is CSc1ccc(C2C3=C(CC(C)(C)CC3=O)N=C(C)C2C(=O)Nc2ccccc2C)cc1.
What is the InChIKey of 2,7,7-trimethyl-N-(2-methylphenyl)-4-(4-methylsulfanylphenyl)-5-oxo-3,4,6,8-tetrahydroquinoline-3-carboxamide?
The InChIKey is AYLLHGLPPNRGBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30N2O2S/c1-16-8-6-7-9-20(16)29-26(31)23-17(2)28-21-14-27(3,4)15-22(30)25(21)24(23)18-10-12-19(32-5)13-11-18/h6-13,23-24H,14-15H2,1-5H3,(H,29,31).
What are the key properties of 2,7,7-trimethyl-N-(2-methylphenyl)-4-(4-methylsulfanylphenyl)-5-oxo-3,4,6,8-tetrahydroquinoline-3-carboxamide?
2,7,7-trimethyl-N-(2-methylphenyl)-4-(4-methylsulfanylphenyl)-5-oxo-3,4,6,8-tetrahydroquinoline-3-carboxamide has a molecular weight of 446.62 g/mol, XLogP of 6.17, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,7,7-trimethyl-N-(2-methylphenyl)-4-(4-methylsulfanylphenyl)-5-oxo-3,4,6,8-tetrahydroquinoline-3-carboxamide is sourced from PubChem (CID 78587090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).