2-methylidene-N-(3-methylpyridin-1-ium-2-yl)-4-(4-methylsulfanylphenyl)-5-oxo-7-phenyl-1,3,4,6,7,8-hexahydroquinoline-3-carboxamide

C30H30N3O2S+ — CID 4748880

IUPAC2-methylidene-N-(3-methylpyridin-1-ium-2-yl)-4-(4-methylsulfanylphenyl)-5-oxo-7-phenyl-1,3,4,6,7,8-hexahydroquinoline-3-carboxamide
SMILESC=C1NC2=C(C(=O)CC(c3ccccc3)C2)C(c2ccc(SC)cc2)C1C(=O)Nc1[nH+]cccc1C
InChIInChI=1S/C30H29N3O2S/c1-18-8-7-15-31-29(18)33-30(35)26-19(2)32-24-16-22(20-9-5-4-6-10-20)17-25(34)28(24)27(26)21-11-13-23(36-3)14-12-21/h4-15,22,26-27,32H,2,16-17H2,1,3H3,(H,31,33,35)/p+1
InChIKeyLPKRVQGKRXOOFL-UHFFFAOYSA-O
MW496.66 g/mol
LogP5.39
Rot. Bonds5

About 2-methylidene-N-(3-methylpyridin-1-ium-2-yl)-4-(4-methylsulfanylphenyl)-5-oxo-7-phenyl-1,3,4,6,7,8-hexahydroquinoline-3-carboxamide

2-methylidene-N-(3-methylpyridin-1-ium-2-yl)-4-(4-methylsulfanylphenyl)-5-oxo-7-phenyl-1,3,4,6,7,8-hexahydroquinoline-3-carboxamide (PubChem CID 4748880) has the molecular formula C30H30N3O2S+ and a molecular weight of 496.66 g/mol. Its IUPAC name is 2-methylidene-N-(3-methylpyridin-1-ium-2-yl)-4-(4-methylsulfanylphenyl)-5-oxo-7-phenyl-1,3,4,6,7,8-hexahydroquinoline-3-carboxamide.

Molecular Properties

Compound Name2-methylidene-N-(3-methylpyridin-1-ium-2-yl)-4-(4-methylsulfanylphenyl)-5-oxo-7-phenyl-1,3,4,6,7,8-hexahydroquinoline-3-carboxamide
PubChem CID4748880
Molecular FormulaC30H30N3O2S+
Molecular Weight496.66 g/mol
Exact Mass496.21
IUPAC Name2-methylidene-N-(3-methylpyridin-1-ium-2-yl)-4-(4-methylsulfanylphenyl)-5-oxo-7-phenyl-1,3,4,6,7,8-hexahydroquinoline-3-carboxamide
SMILESC=C1NC2=C(C(=O)CC(c3ccccc3)C2)C(c2ccc(SC)cc2)C1C(=O)Nc1[nH+]cccc1C
InChIInChI=1S/C30H29N3O2S/c1-18-8-7-15-31-29(18)33-30(35)26-19(2)32-24-16-22(20-9-5-4-6-10-20)17-25(34)28(24)27(26)21-11-13-23(36-3)14-12-21/h4-15,22,26-27,32H,2,16-17H2,1,3H3,(H,31,33,35)/p+1
InChIKeyLPKRVQGKRXOOFL-UHFFFAOYSA-O
XLogP5.39
TPSA72.34 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.66
LogP ≤ 55.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 2-methylidene-N-(3-methylpyridin-1-ium-2-yl)-4-(4-methylsulfanylphenyl)-5-oxo-7-phenyl-1,3,4,6,7,8-hexahydroquinoline-3-carboxamide with MolForge

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Launch Full Analysis

Related Compounds

propan-2-yl 2-methylidene-5-oxo-4,7-diphenyl-1,3,4,6,7,8-hexahydroquinoline-3-carboxylate
CID 4992029
ethyl 4-(4-methoxyphenyl)-2-methylidene-5-oxo-7-phenyl-1,3,4,6,7,8-hexahydroquinoline-3-carboxylate
CID 5103097
(4S,7S)-N-(4-fluorophenyl)-2-methyl-4-(4-methylsulfanylphenyl)-5-oxo-7-phenyl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxamide
CID 92848723
4-[5-(3-chlorophenyl)furan-2-yl]-2-methylidene-5-oxo-7-phenyl-N-pyridin-1-ium-2-yl-1,3,4,6,7,8-hexahydroquinoline-3-carboxamide
CID 4749690
(4R,7S)-N-(2-fluorophenyl)-2-methyl-4-(4-methylsulfanylphenyl)-5-oxo-7-phenyl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxamide
CID 92848721
ethyl 4-(3-methoxyphenyl)-2-methylidene-5-oxo-7-phenyl-1,3,4,6,7,8-hexahydroquinoline-3-carboxylate
CID 4653530
(6S,9S)-6-(4-methylsulfanylphenyl)-9-phenyl-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
CID 1038060
(4R,7R)-2-methyl-N-(6-methyl-2-pyridinyl)-4-(4-methylsulfanylphenyl)-5-oxo-7-phenyl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxamide
CID 92844679
(4R,7S)-2-methyl-4-(4-methylsulfanylphenyl)-5-oxo-7-phenyl-N-[3-(trifluoromethyl)phenyl]-4,6,7,8-tetrahydro-1H-quinoline-3-carboxamide
CID 98127736
(4S,7R)-3-methyl-4-(4-methylsulfanylphenyl)-7-phenyl-6,7,8,9-tetrahydro-4H-[1,2]oxazolo[5,4-b]quinolin-5-one
CID 135883573
ethyl 4-(5-methylfuran-2-yl)-2-methylidene-5-oxo-7-phenyl-1,3,4,6,7,8-hexahydroquinoline-3-carboxylate
CID 5103099
2-phenylethyl 7-(4-methoxyphenyl)-2-methylidene-5-oxo-4-pyridin-4-yl-1,3,4,6,7,8-hexahydroquinoline-3-carboxylate
CID 4090581

Frequently Asked Questions

What is the IUPAC name of 2-methylidene-N-(3-methylpyridin-1-ium-2-yl)-4-(4-methylsulfanylphenyl)-5-oxo-7-phenyl-1,3,4,6,7,8-hexahydroquinoline-3-carboxamide?
The IUPAC name of 2-methylidene-N-(3-methylpyridin-1-ium-2-yl)-4-(4-methylsulfanylphenyl)-5-oxo-7-phenyl-1,3,4,6,7,8-hexahydroquinoline-3-carboxamide (CID 4748880) is 2-methylidene-N-(3-methylpyridin-1-ium-2-yl)-4-(4-methylsulfanylphenyl)-5-oxo-7-phenyl-1,3,4,6,7,8-hexahydroquinoline-3-carboxamide.
What is the SMILES notation for 2-methylidene-N-(3-methylpyridin-1-ium-2-yl)-4-(4-methylsulfanylphenyl)-5-oxo-7-phenyl-1,3,4,6,7,8-hexahydroquinoline-3-carboxamide?
The canonical SMILES for 2-methylidene-N-(3-methylpyridin-1-ium-2-yl)-4-(4-methylsulfanylphenyl)-5-oxo-7-phenyl-1,3,4,6,7,8-hexahydroquinoline-3-carboxamide is C=C1NC2=C(C(=O)CC(c3ccccc3)C2)C(c2ccc(SC)cc2)C1C(=O)Nc1[nH+]cccc1C.
What is the InChIKey of 2-methylidene-N-(3-methylpyridin-1-ium-2-yl)-4-(4-methylsulfanylphenyl)-5-oxo-7-phenyl-1,3,4,6,7,8-hexahydroquinoline-3-carboxamide?
The InChIKey is LPKRVQGKRXOOFL-UHFFFAOYSA-O. The full InChI is InChI=1S/C30H29N3O2S/c1-18-8-7-15-31-29(18)33-30(35)26-19(2)32-24-16-22(20-9-5-4-6-10-20)17-25(34)28(24)27(26)21-11-13-23(36-3)14-12-21/h4-15,22,26-27,32H,2,16-17H2,1,3H3,(H,31,33,35)/p+1.
What are the key properties of 2-methylidene-N-(3-methylpyridin-1-ium-2-yl)-4-(4-methylsulfanylphenyl)-5-oxo-7-phenyl-1,3,4,6,7,8-hexahydroquinoline-3-carboxamide?
2-methylidene-N-(3-methylpyridin-1-ium-2-yl)-4-(4-methylsulfanylphenyl)-5-oxo-7-phenyl-1,3,4,6,7,8-hexahydroquinoline-3-carboxamide has a molecular weight of 496.66 g/mol, XLogP of 5.39, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylidene-N-(3-methylpyridin-1-ium-2-yl)-4-(4-methylsulfanylphenyl)-5-oxo-7-phenyl-1,3,4,6,7,8-hexahydroquinoline-3-carboxamide is sourced from PubChem (CID 4748880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).