ethyl 4-(3-chlorophenyl)-6-methyl-2-oxo-1-[[3-(pyridin-3-ylmethylcarbamoyl)phenyl]methyl]-3,4-dihydropyridine-5-carboxylate

C29H28ClN3O4 — CID 3951557

IUPACethyl 4-(3-chlorophenyl)-6-methyl-2-oxo-1-[[3-(pyridin-3-ylmethylcarbamoyl)phenyl]methyl]-3,4-dihydropyridine-5-carboxylate
SMILESCCOC(=O)C1=C(C)N(Cc2cccc(C(=O)NCc3cccnc3)c2)C(=O)CC1c1cccc(Cl)c1
InChIInChI=1S/C29H28ClN3O4/c1-3-37-29(36)27-19(2)33(26(34)15-25(27)22-9-5-11-24(30)14-22)18-20-7-4-10-23(13-20)28(35)32-17-21-8-6-12-31-16-21/h4-14,16,25H,3,15,17-18H2,1-2H3,(H,32,35)
InChIKeyCNVDCUKNJMDBOJ-UHFFFAOYSA-N
MW518.01 g/mol
LogP5.02
Rot. Bonds8

About ethyl 4-(3-chlorophenyl)-6-methyl-2-oxo-1-[[3-(pyridin-3-ylmethylcarbamoyl)phenyl]methyl]-3,4-dihydropyridine-5-carboxylate

ethyl 4-(3-chlorophenyl)-6-methyl-2-oxo-1-[[3-(pyridin-3-ylmethylcarbamoyl)phenyl]methyl]-3,4-dihydropyridine-5-carboxylate (PubChem CID 3951557) has the molecular formula C29H28ClN3O4 and a molecular weight of 518.01 g/mol. Its IUPAC name is ethyl 4-(3-chlorophenyl)-6-methyl-2-oxo-1-[[3-(pyridin-3-ylmethylcarbamoyl)phenyl]methyl]-3,4-dihydropyridine-5-carboxylate.

Molecular Properties

Compound Nameethyl 4-(3-chlorophenyl)-6-methyl-2-oxo-1-[[3-(pyridin-3-ylmethylcarbamoyl)phenyl]methyl]-3,4-dihydropyridine-5-carboxylate
PubChem CID3951557
Molecular FormulaC29H28ClN3O4
Molecular Weight518.01 g/mol
Exact Mass517.18
IUPAC Nameethyl 4-(3-chlorophenyl)-6-methyl-2-oxo-1-[[3-(pyridin-3-ylmethylcarbamoyl)phenyl]methyl]-3,4-dihydropyridine-5-carboxylate
SMILESCCOC(=O)C1=C(C)N(Cc2cccc(C(=O)NCc3cccnc3)c2)C(=O)CC1c1cccc(Cl)c1
InChIInChI=1S/C29H28ClN3O4/c1-3-37-29(36)27-19(2)33(26(34)15-25(27)22-9-5-11-24(30)14-22)18-20-7-4-10-23(13-20)28(35)32-17-21-8-6-12-31-16-21/h4-14,16,25H,3,15,17-18H2,1-2H3,(H,32,35)
InChIKeyCNVDCUKNJMDBOJ-UHFFFAOYSA-N
XLogP5.02
TPSA88.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.01
LogP ≤ 55.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze ethyl 4-(3-chlorophenyl)-6-methyl-2-oxo-1-[[3-(pyridin-3-ylmethylcarbamoyl)phenyl]methyl]-3,4-dihydropyridine-5-carboxylate with MolForge

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Related Compounds

ethyl 1-[[3-(benzylcarbamoyl)phenyl]methyl]-6-methyl-4-(3-methylphenyl)-2-oxo-3,4-dihydropyridine-5-carboxylate
CID 42761171
ethyl 4-(3-chlorophenyl)-1-[[4-(2-methoxyethylcarbamoyl)phenyl]methyl]-6-methyl-2-oxo-3,4-dihydropyridine-5-carboxylate
CID 42761227
ethyl 1-[[3-(2-methoxyethylcarbamoyl)phenyl]methyl]-6-methyl-4-(3-methylphenyl)-2-oxo-3,4-dihydropyridine-5-carboxylate
CID 42662717
ethyl 4-(3-chlorophenyl)-1-[[3-(2,6-dimethylmorpholine-4-carbonyl)phenyl]methyl]-6-methyl-2-oxo-3,4-dihydropyridine-5-carboxylate
CID 4016830
ethyl 1-[[4-(benzhydrylcarbamoyl)phenyl]methyl]-4-(3-chlorophenyl)-6-methyl-2-oxo-3,4-dihydropyridine-5-carboxylate
CID 4018215
ethyl 4-(3-chlorophenyl)-1-[[3-[4-(2-methoxyphenyl)piperazine-1-carbonyl]phenyl]methyl]-6-methyl-2-oxo-3,4-dihydropyridine-5-carboxylate
CID 3365051
prop-2-enyl 4-(3-chlorophenyl)-6-methyl-1-[(3-methylphenyl)methyl]-2-oxo-3,4-dihydropyridine-5-carboxylate
CID 42854673
ethyl 4-(3-chlorophenyl)-6-ethyl-1-[(3-methylphenyl)methyl]-2-oxo-3,4-dihydropyridine-5-carboxylate
CID 46049343
ethyl 4-(3-chlorophenyl)-6-methyl-1-[[3-[4-(4-nitrophenyl)piperazine-1-carbonyl]phenyl]methyl]-2-oxo-3,4-dihydropyridine-5-carboxylate
CID 4694624
ethyl 4-(3-chlorophenyl)-1-[2-(2-methoxyethylamino)-2-oxoethyl]-6-methyl-2-oxo-3,4-dihydropyridine-5-carboxylate
CID 42761501
ethyl 4-(2-chlorophenyl)-1-[[3-(3-methoxypropylcarbamoyl)phenyl]methyl]-6-methyl-2-oxo-3,4-dihydropyridine-5-carboxylate
CID 3963991
ethyl 1-[[3-(benzhydrylcarbamoyl)phenyl]methyl]-4-(3-fluorophenyl)-6-methyl-2-oxo-3,4-dihydropyridine-5-carboxylate
CID 4567770

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(3-chlorophenyl)-6-methyl-2-oxo-1-[[3-(pyridin-3-ylmethylcarbamoyl)phenyl]methyl]-3,4-dihydropyridine-5-carboxylate?
The IUPAC name of ethyl 4-(3-chlorophenyl)-6-methyl-2-oxo-1-[[3-(pyridin-3-ylmethylcarbamoyl)phenyl]methyl]-3,4-dihydropyridine-5-carboxylate (CID 3951557) is ethyl 4-(3-chlorophenyl)-6-methyl-2-oxo-1-[[3-(pyridin-3-ylmethylcarbamoyl)phenyl]methyl]-3,4-dihydropyridine-5-carboxylate.
What is the SMILES notation for ethyl 4-(3-chlorophenyl)-6-methyl-2-oxo-1-[[3-(pyridin-3-ylmethylcarbamoyl)phenyl]methyl]-3,4-dihydropyridine-5-carboxylate?
The canonical SMILES for ethyl 4-(3-chlorophenyl)-6-methyl-2-oxo-1-[[3-(pyridin-3-ylmethylcarbamoyl)phenyl]methyl]-3,4-dihydropyridine-5-carboxylate is CCOC(=O)C1=C(C)N(Cc2cccc(C(=O)NCc3cccnc3)c2)C(=O)CC1c1cccc(Cl)c1.
What is the InChIKey of ethyl 4-(3-chlorophenyl)-6-methyl-2-oxo-1-[[3-(pyridin-3-ylmethylcarbamoyl)phenyl]methyl]-3,4-dihydropyridine-5-carboxylate?
The InChIKey is CNVDCUKNJMDBOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28ClN3O4/c1-3-37-29(36)27-19(2)33(26(34)15-25(27)22-9-5-11-24(30)14-22)18-20-7-4-10-23(13-20)28(35)32-17-21-8-6-12-31-16-21/h4-14,16,25H,3,15,17-18H2,1-2H3,(H,32,35).
What are the key properties of ethyl 4-(3-chlorophenyl)-6-methyl-2-oxo-1-[[3-(pyridin-3-ylmethylcarbamoyl)phenyl]methyl]-3,4-dihydropyridine-5-carboxylate?
ethyl 4-(3-chlorophenyl)-6-methyl-2-oxo-1-[[3-(pyridin-3-ylmethylcarbamoyl)phenyl]methyl]-3,4-dihydropyridine-5-carboxylate has a molecular weight of 518.01 g/mol, XLogP of 5.02, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(3-chlorophenyl)-6-methyl-2-oxo-1-[[3-(pyridin-3-ylmethylcarbamoyl)phenyl]methyl]-3,4-dihydropyridine-5-carboxylate is sourced from PubChem (CID 3951557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).