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

C32H27ClN3O3+ — CID 4749690

IUPAC4-[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
SMILESC=C1NC2=C(C(=O)CC(c3ccccc3)C2)C(c2ccc(-c3cccc(Cl)c3)o2)C1C(=O)Nc1cccc[nH+]1
InChIInChI=1S/C32H26ClN3O3/c1-19-29(32(38)36-28-12-5-6-15-34-28)31(27-14-13-26(39-27)21-10-7-11-23(33)16-21)30-24(35-19)17-22(18-25(30)37)20-8-3-2-4-9-20/h2-16,22,29,31,35H,1,17-18H2,(H,34,36,38)/p+1
InChIKeyKATNXJBRAPZSLN-UHFFFAOYSA-O
MW537.04 g/mol
LogP6.27
Rot. Bonds5

About 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

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 (PubChem CID 4749690) has the molecular formula C32H27ClN3O3+ and a molecular weight of 537.04 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4-[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
PubChem CID4749690
Molecular FormulaC32H27ClN3O3+
Molecular Weight537.04 g/mol
Exact Mass536.17
IUPAC Name4-[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
SMILESC=C1NC2=C(C(=O)CC(c3ccccc3)C2)C(c2ccc(-c3cccc(Cl)c3)o2)C1C(=O)Nc1cccc[nH+]1
InChIInChI=1S/C32H26ClN3O3/c1-19-29(32(38)36-28-12-5-6-15-34-28)31(27-14-13-26(39-27)21-10-7-11-23(33)16-21)30-24(35-19)17-22(18-25(30)37)20-8-3-2-4-9-20/h2-16,22,29,31,35H,1,17-18H2,(H,34,36,38)/p+1
InChIKeyKATNXJBRAPZSLN-UHFFFAOYSA-O
XLogP6.27
TPSA85.48 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500537.04
LogP ≤ 56.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 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 with MolForge

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Related Compounds

(4R,7R)-4-[5-(3-chlorophenyl)furan-2-yl]-2-methyl-5-oxo-7-phenyl-N-pyridin-2-yl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxamide
CID 1022999
ethyl 4-(5-methylfuran-2-yl)-2-methylidene-5-oxo-7-phenyl-1,3,4,6,7,8-hexahydroquinoline-3-carboxylate
CID 5103099
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
propan-2-yl 2-methylidene-5-oxo-4,7-diphenyl-1,3,4,6,7,8-hexahydroquinoline-3-carboxylate
CID 4992029
(3R,4R)-N-[(E)-[5-(3-chlorophenyl)furan-2-yl]methylideneamino]-2-oxo-4-phenylpyrrolidine-3-carboxamide
CID 7332702
2-methylidene-4-(1-methylpyrazol-4-yl)-N-(4-methylpyridin-1-ium-2-yl)-5-oxo-1,3,4,6,7,8-hexahydroquinoline-3-carboxamide
CID 4751757
ethyl 4-(3-methoxyphenyl)-2-methylidene-5-oxo-7-phenyl-1,3,4,6,7,8-hexahydroquinoline-3-carboxylate
CID 4653530
2-methylidene-4-(3-nitrophenyl)-5-oxo-7-phenyl-1,3,4,6,7,8-hexahydroquinoline-3-carbonitrile
CID 3553005
methyl 4-(2,4-dichlorophenyl)-2-methyl-5-oxo-7-phenyl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 44576540
methyl 4-[5-(3-chlorophenyl)furan-2-yl]-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate
CID 3693751
benzyl (4R,7S)-4-(2,4-dichlorophenyl)-2-methyl-5-oxo-7-phenyl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 38989695
ethyl 4-(4-methoxyphenyl)-2-methylidene-5-oxo-7-phenyl-1,3,4,6,7,8-hexahydroquinoline-3-carboxylate
CID 5103097

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C=C1NC2=C(C(=O)CC(c3ccccc3)C2)C(c2ccc(-c3cccc(Cl)c3)o2)C1C(=O)Nc1cccc[nH+]1.
What is the InChIKey of 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?
The InChIKey is KATNXJBRAPZSLN-UHFFFAOYSA-O. The full InChI is InChI=1S/C32H26ClN3O3/c1-19-29(32(38)36-28-12-5-6-15-34-28)31(27-14-13-26(39-27)21-10-7-11-23(33)16-21)30-24(35-19)17-22(18-25(30)37)20-8-3-2-4-9-20/h2-16,22,29,31,35H,1,17-18H2,(H,34,36,38)/p+1.
What are the key properties of 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?
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 has a molecular weight of 537.04 g/mol, XLogP of 6.27, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 4749690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).