ethyl 4-(4-fluorophenyl)-6-methyl-2-oxo-1-[[3-(2-piperidin-1-ylethylcarbamoyl)phenyl]methyl]-3,4-dihydropyridine-5-carboxylate

C30H36FN3O4 — CID 5207037

IUPACethyl 4-(4-fluorophenyl)-6-methyl-2-oxo-1-[[3-(2-piperidin-1-ylethylcarbamoyl)phenyl]methyl]-3,4-dihydropyridine-5-carboxylate
SMILESCCOC(=O)C1=C(C)N(Cc2cccc(C(=O)NCCN3CCCCC3)c2)C(=O)CC1c1ccc(F)cc1
InChIInChI=1S/C30H36FN3O4/c1-3-38-30(37)28-21(2)34(27(35)19-26(28)23-10-12-25(31)13-11-23)20-22-8-7-9-24(18-22)29(36)32-14-17-33-15-5-4-6-16-33/h7-13,18,26H,3-6,14-17,19-20H2,1-2H3,(H,32,36)
InChIKeyJDOBJDAJCODTOD-UHFFFAOYSA-N
MW521.63 g/mol
LogP4.39
Rot. Bonds9

About ethyl 4-(4-fluorophenyl)-6-methyl-2-oxo-1-[[3-(2-piperidin-1-ylethylcarbamoyl)phenyl]methyl]-3,4-dihydropyridine-5-carboxylate

ethyl 4-(4-fluorophenyl)-6-methyl-2-oxo-1-[[3-(2-piperidin-1-ylethylcarbamoyl)phenyl]methyl]-3,4-dihydropyridine-5-carboxylate (PubChem CID 5207037) has the molecular formula C30H36FN3O4 and a molecular weight of 521.63 g/mol. Its IUPAC name is ethyl 4-(4-fluorophenyl)-6-methyl-2-oxo-1-[[3-(2-piperidin-1-ylethylcarbamoyl)phenyl]methyl]-3,4-dihydropyridine-5-carboxylate.

Molecular Properties

Compound Nameethyl 4-(4-fluorophenyl)-6-methyl-2-oxo-1-[[3-(2-piperidin-1-ylethylcarbamoyl)phenyl]methyl]-3,4-dihydropyridine-5-carboxylate
PubChem CID5207037
Molecular FormulaC30H36FN3O4
Molecular Weight521.63 g/mol
Exact Mass521.27
IUPAC Nameethyl 4-(4-fluorophenyl)-6-methyl-2-oxo-1-[[3-(2-piperidin-1-ylethylcarbamoyl)phenyl]methyl]-3,4-dihydropyridine-5-carboxylate
SMILESCCOC(=O)C1=C(C)N(Cc2cccc(C(=O)NCCN3CCCCC3)c2)C(=O)CC1c1ccc(F)cc1
InChIInChI=1S/C30H36FN3O4/c1-3-38-30(37)28-21(2)34(27(35)19-26(28)23-10-12-25(31)13-11-23)20-22-8-7-9-24(18-22)29(36)32-14-17-33-15-5-4-6-16-33/h7-13,18,26H,3-6,14-17,19-20H2,1-2H3,(H,32,36)
InChIKeyJDOBJDAJCODTOD-UHFFFAOYSA-N
XLogP4.39
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500521.63
LogP ≤ 54.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 4-(4-fluorophenyl)-6-methyl-2-oxo-1-[[3-(piperidine-1-carbonyl)phenyl]methyl]-3,4-dihydropyridine-5-carboxylate
CID 3399911
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
ethyl 1-[[3-[(4-fluorophenyl)carbamoyl]phenyl]methyl]-6-methyl-2-oxo-4-[4-(trifluoromethyl)phenyl]-3,4-dihydropyridine-5-carboxylate
CID 42662646
ethyl 1-[[3-(2-methoxyethylcarbamoyl)phenyl]methyl]-6-methyl-4-(3-methylphenyl)-2-oxo-3,4-dihydropyridine-5-carboxylate
CID 42662717
ethyl 4-(4-chlorophenyl)-6-methyl-1-[[4-(2-morpholin-4-ylethylcarbamoyl)phenyl]methyl]-2-oxo-3,4-dihydropyridine-5-carboxylate
CID 42761103
ethyl 1-[[3-(benzylcarbamoyl)phenyl]methyl]-6-methyl-4-(3-methylphenyl)-2-oxo-3,4-dihydropyridine-5-carboxylate
CID 42761171
ethyl 6-methyl-1-[[4-(2-morpholin-4-ylethylcarbamoyl)phenyl]methyl]-2-oxo-4-[4-(trifluoromethyl)phenyl]-3,4-dihydropyridine-5-carboxylate
CID 42662681
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-[[3-(furan-2-ylmethylcarbamoyl)phenyl]methyl]-6-methyl-2-oxo-4-[4-(trifluoromethyl)phenyl]-3,4-dihydropyridine-5-carboxylate
CID 42662642
ethyl 4-(4-fluorophenyl)-1-[[3-[4-(4-methoxyphenyl)piperazine-1-carbonyl]phenyl]methyl]-6-methyl-2-oxo-3,4-dihydropyridine-5-carboxylate
CID 5206136
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-(4-fluorophenyl)-6-methyl-2-oxo-1-[[3-(2-piperidin-1-ylethylcarbamoyl)phenyl]methyl]-3,4-dihydropyridine-5-carboxylate?
The IUPAC name of ethyl 4-(4-fluorophenyl)-6-methyl-2-oxo-1-[[3-(2-piperidin-1-ylethylcarbamoyl)phenyl]methyl]-3,4-dihydropyridine-5-carboxylate (CID 5207037) is ethyl 4-(4-fluorophenyl)-6-methyl-2-oxo-1-[[3-(2-piperidin-1-ylethylcarbamoyl)phenyl]methyl]-3,4-dihydropyridine-5-carboxylate.
What is the SMILES notation for ethyl 4-(4-fluorophenyl)-6-methyl-2-oxo-1-[[3-(2-piperidin-1-ylethylcarbamoyl)phenyl]methyl]-3,4-dihydropyridine-5-carboxylate?
The canonical SMILES for ethyl 4-(4-fluorophenyl)-6-methyl-2-oxo-1-[[3-(2-piperidin-1-ylethylcarbamoyl)phenyl]methyl]-3,4-dihydropyridine-5-carboxylate is CCOC(=O)C1=C(C)N(Cc2cccc(C(=O)NCCN3CCCCC3)c2)C(=O)CC1c1ccc(F)cc1.
What is the InChIKey of ethyl 4-(4-fluorophenyl)-6-methyl-2-oxo-1-[[3-(2-piperidin-1-ylethylcarbamoyl)phenyl]methyl]-3,4-dihydropyridine-5-carboxylate?
The InChIKey is JDOBJDAJCODTOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H36FN3O4/c1-3-38-30(37)28-21(2)34(27(35)19-26(28)23-10-12-25(31)13-11-23)20-22-8-7-9-24(18-22)29(36)32-14-17-33-15-5-4-6-16-33/h7-13,18,26H,3-6,14-17,19-20H2,1-2H3,(H,32,36).
What are the key properties of ethyl 4-(4-fluorophenyl)-6-methyl-2-oxo-1-[[3-(2-piperidin-1-ylethylcarbamoyl)phenyl]methyl]-3,4-dihydropyridine-5-carboxylate?
ethyl 4-(4-fluorophenyl)-6-methyl-2-oxo-1-[[3-(2-piperidin-1-ylethylcarbamoyl)phenyl]methyl]-3,4-dihydropyridine-5-carboxylate has a molecular weight of 521.63 g/mol, XLogP of 4.39, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(4-fluorophenyl)-6-methyl-2-oxo-1-[[3-(2-piperidin-1-ylethylcarbamoyl)phenyl]methyl]-3,4-dihydropyridine-5-carboxylate is sourced from PubChem (CID 5207037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).