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

C27H31ClN2O5 — CID 3963991

IUPACethyl 4-(2-chlorophenyl)-1-[[3-(3-methoxypropylcarbamoyl)phenyl]methyl]-6-methyl-2-oxo-3,4-dihydropyridine-5-carboxylate
SMILESCCOC(=O)C1=C(C)N(Cc2cccc(C(=O)NCCCOC)c2)C(=O)CC1c1ccccc1Cl
InChIInChI=1S/C27H31ClN2O5/c1-4-35-27(33)25-18(2)30(24(31)16-22(25)21-11-5-6-12-23(21)28)17-19-9-7-10-20(15-19)26(32)29-13-8-14-34-3/h5-7,9-12,15,22H,4,8,13-14,16-17H2,1-3H3,(H,29,32)
InChIKeyRIBVFAYJKCEMSF-UHFFFAOYSA-N
MW499.01 g/mol
LogP4.46
Rot. Bonds10

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

ethyl 4-(2-chlorophenyl)-1-[[3-(3-methoxypropylcarbamoyl)phenyl]methyl]-6-methyl-2-oxo-3,4-dihydropyridine-5-carboxylate (PubChem CID 3963991) has the molecular formula C27H31ClN2O5 and a molecular weight of 499.01 g/mol. Its IUPAC name is ethyl 4-(2-chlorophenyl)-1-[[3-(3-methoxypropylcarbamoyl)phenyl]methyl]-6-methyl-2-oxo-3,4-dihydropyridine-5-carboxylate.

Molecular Properties

Compound Nameethyl 4-(2-chlorophenyl)-1-[[3-(3-methoxypropylcarbamoyl)phenyl]methyl]-6-methyl-2-oxo-3,4-dihydropyridine-5-carboxylate
PubChem CID3963991
Molecular FormulaC27H31ClN2O5
Molecular Weight499.01 g/mol
Exact Mass498.19
IUPAC Nameethyl 4-(2-chlorophenyl)-1-[[3-(3-methoxypropylcarbamoyl)phenyl]methyl]-6-methyl-2-oxo-3,4-dihydropyridine-5-carboxylate
SMILESCCOC(=O)C1=C(C)N(Cc2cccc(C(=O)NCCCOC)c2)C(=O)CC1c1ccccc1Cl
InChIInChI=1S/C27H31ClN2O5/c1-4-35-27(33)25-18(2)30(24(31)16-22(25)21-11-5-6-12-23(21)28)17-19-9-7-10-20(15-19)26(32)29-13-8-14-34-3/h5-7,9-12,15,22H,4,8,13-14,16-17H2,1-3H3,(H,29,32)
InChIKeyRIBVFAYJKCEMSF-UHFFFAOYSA-N
XLogP4.46
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.01
LogP ≤ 54.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

ethyl 4-(2-chlorophenyl)-6-methyl-2-oxo-1-[[3-(propan-2-ylcarbamoyl)phenyl]methyl]-3,4-dihydropyridine-5-carboxylate
CID 42761203
ethyl 4-(2-chlorophenyl)-1-[[3-(1,2-diphenylethylcarbamoyl)phenyl]methyl]-6-methyl-2-oxo-3,4-dihydropyridine-5-carboxylate
CID 3622711
ethyl 1-[[3-(2-methoxyethylcarbamoyl)phenyl]methyl]-6-methyl-4-(3-methylphenyl)-2-oxo-3,4-dihydropyridine-5-carboxylate
CID 42662717
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
2-methoxyethyl 4-(2-chlorophenyl)-1-[(2,6-difluorophenyl)methyl]-6-methyl-2-oxo-3,4-dihydropyridine-5-carboxylate
CID 42854607
ethyl 4-(2-chlorophenyl)-1-[[3-(1,4-dioxa-8-azaspiro[4.5]decane-8-carbonyl)phenyl]methyl]-6-methyl-2-oxo-3,4-dihydropyridine-5-carboxylate
CID 4209322
ethyl 4-(3-chlorophenyl)-1-[[4-(2-methoxyethylcarbamoyl)phenyl]methyl]-6-methyl-2-oxo-3,4-dihydropyridine-5-carboxylate
CID 42761227
ethyl 1-[[3-(benzylcarbamoyl)phenyl]methyl]-6-methyl-4-(3-methylphenyl)-2-oxo-3,4-dihydropyridine-5-carboxylate
CID 42761171
ethyl 4-(4-fluorophenyl)-6-methyl-2-oxo-1-[[3-(2-piperidin-1-ylethylcarbamoyl)phenyl]methyl]-3,4-dihydropyridine-5-carboxylate
CID 5207037
2-methoxyethyl 4-(2-chlorophenyl)-1-[(2,3-difluorophenyl)methyl]-6-methyl-2-oxo-3,4-dihydropyridine-5-carboxylate
CID 42854155
ethyl 4-(2-fluorophenyl)-1-[(4-methoxycarbonylphenyl)methyl]-6-methyl-2-oxo-3,4-dihydropyridine-5-carboxylate
CID 42854031
ethyl 4-(3-fluorophenyl)-6-methyl-1-[[3-[3-(2-methylpiperidin-1-yl)propylcarbamoyl]phenyl]methyl]-2-oxo-3,4-dihydropyridine-5-carboxylate
CID 3598295

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(2-chlorophenyl)-1-[[3-(3-methoxypropylcarbamoyl)phenyl]methyl]-6-methyl-2-oxo-3,4-dihydropyridine-5-carboxylate?
The IUPAC name of ethyl 4-(2-chlorophenyl)-1-[[3-(3-methoxypropylcarbamoyl)phenyl]methyl]-6-methyl-2-oxo-3,4-dihydropyridine-5-carboxylate (CID 3963991) is ethyl 4-(2-chlorophenyl)-1-[[3-(3-methoxypropylcarbamoyl)phenyl]methyl]-6-methyl-2-oxo-3,4-dihydropyridine-5-carboxylate.
What is the SMILES notation for ethyl 4-(2-chlorophenyl)-1-[[3-(3-methoxypropylcarbamoyl)phenyl]methyl]-6-methyl-2-oxo-3,4-dihydropyridine-5-carboxylate?
The canonical SMILES for ethyl 4-(2-chlorophenyl)-1-[[3-(3-methoxypropylcarbamoyl)phenyl]methyl]-6-methyl-2-oxo-3,4-dihydropyridine-5-carboxylate is CCOC(=O)C1=C(C)N(Cc2cccc(C(=O)NCCCOC)c2)C(=O)CC1c1ccccc1Cl.
What is the InChIKey of ethyl 4-(2-chlorophenyl)-1-[[3-(3-methoxypropylcarbamoyl)phenyl]methyl]-6-methyl-2-oxo-3,4-dihydropyridine-5-carboxylate?
The InChIKey is RIBVFAYJKCEMSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31ClN2O5/c1-4-35-27(33)25-18(2)30(24(31)16-22(25)21-11-5-6-12-23(21)28)17-19-9-7-10-20(15-19)26(32)29-13-8-14-34-3/h5-7,9-12,15,22H,4,8,13-14,16-17H2,1-3H3,(H,29,32).
What are the key properties of ethyl 4-(2-chlorophenyl)-1-[[3-(3-methoxypropylcarbamoyl)phenyl]methyl]-6-methyl-2-oxo-3,4-dihydropyridine-5-carboxylate?
ethyl 4-(2-chlorophenyl)-1-[[3-(3-methoxypropylcarbamoyl)phenyl]methyl]-6-methyl-2-oxo-3,4-dihydropyridine-5-carboxylate has a molecular weight of 499.01 g/mol, XLogP of 4.46, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(2-chlorophenyl)-1-[[3-(3-methoxypropylcarbamoyl)phenyl]methyl]-6-methyl-2-oxo-3,4-dihydropyridine-5-carboxylate is sourced from PubChem (CID 3963991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).