ethyl 1-[[4-[2-(3,4-dimethoxyphenyl)ethyl-methylcarbamoyl]phenyl]methyl]-6-methyl-4-(4-methylphenyl)-2-oxo-3,4-dihydropyridine-5-carboxylate

C35H40N2O6 — CID 4001648

IUPACethyl 1-[[4-[2-(3,4-dimethoxyphenyl)ethyl-methylcarbamoyl]phenyl]methyl]-6-methyl-4-(4-methylphenyl)-2-oxo-3,4-dihydropyridine-5-carboxylate
SMILESCCOC(=O)C1=C(C)N(Cc2ccc(C(=O)N(C)CCc3ccc(OC)c(OC)c3)cc2)C(=O)CC1c1ccc(C)cc1
InChIInChI=1S/C35H40N2O6/c1-7-43-35(40)33-24(3)37(32(38)21-29(33)27-13-8-23(2)9-14-27)22-26-10-15-28(16-11-26)34(39)36(4)19-18-25-12-17-30(41-5)31(20-25)42-6/h8-17,20,29H,7,18-19,21-22H2,1-6H3
InChIKeyPCAQZCSBCPIVEX-UHFFFAOYSA-N
MW584.71 g/mol
LogP5.68
Rot. Bonds11

About ethyl 1-[[4-[2-(3,4-dimethoxyphenyl)ethyl-methylcarbamoyl]phenyl]methyl]-6-methyl-4-(4-methylphenyl)-2-oxo-3,4-dihydropyridine-5-carboxylate

ethyl 1-[[4-[2-(3,4-dimethoxyphenyl)ethyl-methylcarbamoyl]phenyl]methyl]-6-methyl-4-(4-methylphenyl)-2-oxo-3,4-dihydropyridine-5-carboxylate (PubChem CID 4001648) has the molecular formula C35H40N2O6 and a molecular weight of 584.71 g/mol. Its IUPAC name is ethyl 1-[[4-[2-(3,4-dimethoxyphenyl)ethyl-methylcarbamoyl]phenyl]methyl]-6-methyl-4-(4-methylphenyl)-2-oxo-3,4-dihydropyridine-5-carboxylate.

Molecular Properties

Compound Nameethyl 1-[[4-[2-(3,4-dimethoxyphenyl)ethyl-methylcarbamoyl]phenyl]methyl]-6-methyl-4-(4-methylphenyl)-2-oxo-3,4-dihydropyridine-5-carboxylate
PubChem CID4001648
Molecular FormulaC35H40N2O6
Molecular Weight584.71 g/mol
Exact Mass584.29
IUPAC Nameethyl 1-[[4-[2-(3,4-dimethoxyphenyl)ethyl-methylcarbamoyl]phenyl]methyl]-6-methyl-4-(4-methylphenyl)-2-oxo-3,4-dihydropyridine-5-carboxylate
SMILESCCOC(=O)C1=C(C)N(Cc2ccc(C(=O)N(C)CCc3ccc(OC)c(OC)c3)cc2)C(=O)CC1c1ccc(C)cc1
InChIInChI=1S/C35H40N2O6/c1-7-43-35(40)33-24(3)37(32(38)21-29(33)27-13-8-23(2)9-14-27)22-26-10-15-28(16-11-26)34(39)36(4)19-18-25-12-17-30(41-5)31(20-25)42-6/h8-17,20,29H,7,18-19,21-22H2,1-6H3
InChIKeyPCAQZCSBCPIVEX-UHFFFAOYSA-N
XLogP5.68
TPSA85.38 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500584.71
LogP ≤ 55.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl 1-[2-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]-2-oxoethyl]-4-(4-fluorophenyl)-6-methyl-2-oxo-3,4-dihydropyridine-5-carboxylate
CID 42761315
ethyl 4-(2-chlorophenyl)-1-[[3-[2-(3,4-dimethoxyphenyl)ethyl-methylcarbamoyl]phenyl]methyl]-6-methyl-2-oxo-3,4-dihydropyridine-5-carboxylate
CID 4535044
ethyl 4-(4-chlorophenyl)-1-[2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-oxoethyl]-6-methyl-2-oxo-3,4-dihydropyridine-5-carboxylate
CID 42761245
ethyl (4R)-1-[[4-[(4-fluorophenyl)methylcarbamoyl]phenyl]methyl]-6-methyl-4-(4-methylphenyl)-2-oxo-3,4-dihydropyridine-5-carboxylate
CID 92517492
ethyl 1-[[5-[2-(3,4-dimethoxyphenyl)ethylcarbamoyl]furan-2-yl]methyl]-6-methyl-2-oxo-4-phenyl-3,4-dihydropyridine-5-carboxylate
CID 5189071
4-[[4-(4-chlorophenyl)-5-ethoxycarbonyl-6-methyl-2-oxo-3,4-dihydropyridin-1-yl]methyl]benzoic acid
CID 42759741
ethyl 1-[[4-[(4-fluorophenyl)carbamoyl]phenyl]methyl]-6-methyl-4-(4-methylphenyl)-2-oxo-3,4-dihydropyridine-5-carboxylate
CID 5253239
prop-2-enyl 4-(2,5-dimethoxyphenyl)-6-methyl-1-[(4-methylphenyl)methyl]-2-oxo-3,4-dihydropyridine-5-carboxylate
CID 42854710
ethyl 1-[[4-[4-(2-methoxyphenyl)piperazine-1-carbonyl]phenyl]methyl]-6-methyl-2-oxo-4-phenyl-3,4-dihydropyridine-5-carboxylate
CID 3271380
ethyl 6-methyl-2-oxo-1-[[4-(2-phenylethylcarbamoyl)phenyl]methyl]-4-[4-(trifluoromethyl)phenyl]-3,4-dihydropyridine-5-carboxylate
CID 42662669
ethyl 4-(3,4-dichlorophenyl)-6-methyl-2-oxo-1-[[4-(propylcarbamoyl)phenyl]methyl]-3,4-dihydropyridine-5-carboxylate
CID 3945642
ethyl 4-(3-fluorophenyl)-6-methyl-1-[[4-[(4-methylphenyl)carbamoyl]phenyl]methyl]-2-oxo-3,4-dihydropyridine-5-carboxylate
CID 4637466

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[[4-[2-(3,4-dimethoxyphenyl)ethyl-methylcarbamoyl]phenyl]methyl]-6-methyl-4-(4-methylphenyl)-2-oxo-3,4-dihydropyridine-5-carboxylate?
The IUPAC name of ethyl 1-[[4-[2-(3,4-dimethoxyphenyl)ethyl-methylcarbamoyl]phenyl]methyl]-6-methyl-4-(4-methylphenyl)-2-oxo-3,4-dihydropyridine-5-carboxylate (CID 4001648) is ethyl 1-[[4-[2-(3,4-dimethoxyphenyl)ethyl-methylcarbamoyl]phenyl]methyl]-6-methyl-4-(4-methylphenyl)-2-oxo-3,4-dihydropyridine-5-carboxylate.
What is the SMILES notation for ethyl 1-[[4-[2-(3,4-dimethoxyphenyl)ethyl-methylcarbamoyl]phenyl]methyl]-6-methyl-4-(4-methylphenyl)-2-oxo-3,4-dihydropyridine-5-carboxylate?
The canonical SMILES for ethyl 1-[[4-[2-(3,4-dimethoxyphenyl)ethyl-methylcarbamoyl]phenyl]methyl]-6-methyl-4-(4-methylphenyl)-2-oxo-3,4-dihydropyridine-5-carboxylate is CCOC(=O)C1=C(C)N(Cc2ccc(C(=O)N(C)CCc3ccc(OC)c(OC)c3)cc2)C(=O)CC1c1ccc(C)cc1.
What is the InChIKey of ethyl 1-[[4-[2-(3,4-dimethoxyphenyl)ethyl-methylcarbamoyl]phenyl]methyl]-6-methyl-4-(4-methylphenyl)-2-oxo-3,4-dihydropyridine-5-carboxylate?
The InChIKey is PCAQZCSBCPIVEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H40N2O6/c1-7-43-35(40)33-24(3)37(32(38)21-29(33)27-13-8-23(2)9-14-27)22-26-10-15-28(16-11-26)34(39)36(4)19-18-25-12-17-30(41-5)31(20-25)42-6/h8-17,20,29H,7,18-19,21-22H2,1-6H3.
What are the key properties of ethyl 1-[[4-[2-(3,4-dimethoxyphenyl)ethyl-methylcarbamoyl]phenyl]methyl]-6-methyl-4-(4-methylphenyl)-2-oxo-3,4-dihydropyridine-5-carboxylate?
ethyl 1-[[4-[2-(3,4-dimethoxyphenyl)ethyl-methylcarbamoyl]phenyl]methyl]-6-methyl-4-(4-methylphenyl)-2-oxo-3,4-dihydropyridine-5-carboxylate has a molecular weight of 584.71 g/mol, XLogP of 5.68, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[[4-[2-(3,4-dimethoxyphenyl)ethyl-methylcarbamoyl]phenyl]methyl]-6-methyl-4-(4-methylphenyl)-2-oxo-3,4-dihydropyridine-5-carboxylate is sourced from PubChem (CID 4001648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).