2-phenylethyl 7-(4-methoxyphenyl)-2-methylidene-5-oxo-4-pyridin-4-yl-1,3,4,6,7,8-hexahydroquinoline-3-carboxylate

C31H30N2O4 — CID 4090581

IUPAC2-phenylethyl 7-(4-methoxyphenyl)-2-methylidene-5-oxo-4-pyridin-4-yl-1,3,4,6,7,8-hexahydroquinoline-3-carboxylate
SMILESC=C1NC2=C(C(=O)CC(c3ccc(OC)cc3)C2)C(c2ccncc2)C1C(=O)OCCc1ccccc1
InChIInChI=1S/C31H30N2O4/c1-20-28(31(35)37-17-14-21-6-4-3-5-7-21)29(23-12-15-32-16-13-23)30-26(33-20)18-24(19-27(30)34)22-8-10-25(36-2)11-9-22/h3-13,15-16,24,28-29,33H,1,14,17-19H2,2H3
InChIKeyYDXZAVNZNOYZTN-UHFFFAOYSA-N
MW494.59 g/mol
LogP5.09
Rot. Bonds7

About 2-phenylethyl 7-(4-methoxyphenyl)-2-methylidene-5-oxo-4-pyridin-4-yl-1,3,4,6,7,8-hexahydroquinoline-3-carboxylate

2-phenylethyl 7-(4-methoxyphenyl)-2-methylidene-5-oxo-4-pyridin-4-yl-1,3,4,6,7,8-hexahydroquinoline-3-carboxylate (PubChem CID 4090581) has the molecular formula C31H30N2O4 and a molecular weight of 494.59 g/mol. Its IUPAC name is 2-phenylethyl 7-(4-methoxyphenyl)-2-methylidene-5-oxo-4-pyridin-4-yl-1,3,4,6,7,8-hexahydroquinoline-3-carboxylate.

Molecular Properties

Compound Name2-phenylethyl 7-(4-methoxyphenyl)-2-methylidene-5-oxo-4-pyridin-4-yl-1,3,4,6,7,8-hexahydroquinoline-3-carboxylate
PubChem CID4090581
Molecular FormulaC31H30N2O4
Molecular Weight494.59 g/mol
Exact Mass494.22
IUPAC Name2-phenylethyl 7-(4-methoxyphenyl)-2-methylidene-5-oxo-4-pyridin-4-yl-1,3,4,6,7,8-hexahydroquinoline-3-carboxylate
SMILESC=C1NC2=C(C(=O)CC(c3ccc(OC)cc3)C2)C(c2ccncc2)C1C(=O)OCCc1ccccc1
InChIInChI=1S/C31H30N2O4/c1-20-28(31(35)37-17-14-21-6-4-3-5-7-21)29(23-12-15-32-16-13-23)30-26(33-20)18-24(19-27(30)34)22-8-10-25(36-2)11-9-22/h3-13,15-16,24,28-29,33H,1,14,17-19H2,2H3
InChIKeyYDXZAVNZNOYZTN-UHFFFAOYSA-N
XLogP5.09
TPSA77.52 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.59
LogP ≤ 55.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-phenylethyl 7-(4-methoxyphenyl)-2-methylidene-5-oxo-4-pyridin-4-yl-1,3,4,6,7,8-hexahydroquinoline-3-carboxylate with MolForge

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Related Compounds

ethyl 4-(4-methoxyphenyl)-2-methylidene-5-oxo-7-phenyl-1,3,4,6,7,8-hexahydroquinoline-3-carboxylate
CID 5103097
2-phenylethyl (4R,7S)-7-(4-methoxyphenyl)-2-methyl-5-oxo-4-pyridin-4-yl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 1123375
2-phenylethyl 2-methylidene-5-oxo-4,7-dithiophen-2-yl-1,3,4,6,7,8-hexahydroquinoline-3-carboxylate
CID 3587726
2-phenylethyl (4S,7R)-2-methyl-5-oxo-7-phenyl-4-pyridin-4-yl-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate
CID 7084424
ethyl 4-(3-methoxyphenyl)-2-methylidene-5-oxo-7-phenyl-1,3,4,6,7,8-hexahydroquinoline-3-carboxylate
CID 4653530
propan-2-yl 2-methylidene-5-oxo-4,7-diphenyl-1,3,4,6,7,8-hexahydroquinoline-3-carboxylate
CID 4992029
2-phenylethyl (4R,7S)-4-(2-methoxyphenyl)-7-(4-methoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 1084604
2-phenoxyethyl 2-methylidene-5-oxo-7-thiophen-2-yl-4-(3,4,5-trimethoxyphenyl)-1,3,4,6,7,8-hexahydroquinoline-3-carboxylate
CID 3372359
ethyl 4-(5-methylfuran-2-yl)-2-methylidene-5-oxo-7-phenyl-1,3,4,6,7,8-hexahydroquinoline-3-carboxylate
CID 5103099
methyl (4R,7S)-7-(4-methoxyphenyl)-2-methyl-5-oxo-4-pyridin-4-yl-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate
CID 7313048
2-phenylethyl (4R)-4-(4-methoxyphenyl)-2,7,7-trimethyl-5-oxo-3,4,6,8-tetrahydroquinoline-3-carboxylate
CID 6967744
ethyl 7-(4-chlorophenyl)-4-(2,4-dimethoxyphenyl)-2-methylidene-5-oxo-1,3,4,6,7,8-hexahydroquinoline-3-carboxylate
CID 4068123

Frequently Asked Questions

What is the IUPAC name of 2-phenylethyl 7-(4-methoxyphenyl)-2-methylidene-5-oxo-4-pyridin-4-yl-1,3,4,6,7,8-hexahydroquinoline-3-carboxylate?
The IUPAC name of 2-phenylethyl 7-(4-methoxyphenyl)-2-methylidene-5-oxo-4-pyridin-4-yl-1,3,4,6,7,8-hexahydroquinoline-3-carboxylate (CID 4090581) is 2-phenylethyl 7-(4-methoxyphenyl)-2-methylidene-5-oxo-4-pyridin-4-yl-1,3,4,6,7,8-hexahydroquinoline-3-carboxylate.
What is the SMILES notation for 2-phenylethyl 7-(4-methoxyphenyl)-2-methylidene-5-oxo-4-pyridin-4-yl-1,3,4,6,7,8-hexahydroquinoline-3-carboxylate?
The canonical SMILES for 2-phenylethyl 7-(4-methoxyphenyl)-2-methylidene-5-oxo-4-pyridin-4-yl-1,3,4,6,7,8-hexahydroquinoline-3-carboxylate is C=C1NC2=C(C(=O)CC(c3ccc(OC)cc3)C2)C(c2ccncc2)C1C(=O)OCCc1ccccc1.
What is the InChIKey of 2-phenylethyl 7-(4-methoxyphenyl)-2-methylidene-5-oxo-4-pyridin-4-yl-1,3,4,6,7,8-hexahydroquinoline-3-carboxylate?
The InChIKey is YDXZAVNZNOYZTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H30N2O4/c1-20-28(31(35)37-17-14-21-6-4-3-5-7-21)29(23-12-15-32-16-13-23)30-26(33-20)18-24(19-27(30)34)22-8-10-25(36-2)11-9-22/h3-13,15-16,24,28-29,33H,1,14,17-19H2,2H3.
What are the key properties of 2-phenylethyl 7-(4-methoxyphenyl)-2-methylidene-5-oxo-4-pyridin-4-yl-1,3,4,6,7,8-hexahydroquinoline-3-carboxylate?
2-phenylethyl 7-(4-methoxyphenyl)-2-methylidene-5-oxo-4-pyridin-4-yl-1,3,4,6,7,8-hexahydroquinoline-3-carboxylate has a molecular weight of 494.59 g/mol, XLogP of 5.09, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenylethyl 7-(4-methoxyphenyl)-2-methylidene-5-oxo-4-pyridin-4-yl-1,3,4,6,7,8-hexahydroquinoline-3-carboxylate is sourced from PubChem (CID 4090581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).