methyl 4-(4-cyanophenyl)-5-[4-(4,4-diphenylpiperidin-1-yl)butanoylamino]-2,6-dimethyl-1,4-dihydropyridine-3-carboxylate

C37H40N4O3 — CID 70146535

IUPACmethyl 4-(4-cyanophenyl)-5-[4-(4,4-diphenylpiperidin-1-yl)butanoylamino]-2,6-dimethyl-1,4-dihydropyridine-3-carboxylate
SMILESCOC(=O)C1=C(C)NC(C)=C(NC(=O)CCCN2CCC(c3ccccc3)(c3ccccc3)CC2)C1c1ccc(C#N)cc1
InChIInChI=1S/C37H40N4O3/c1-26-33(36(43)44-3)34(29-18-16-28(25-38)17-19-29)35(27(2)39-26)40-32(42)15-10-22-41-23-20-37(21-24-41,30-11-6-4-7-12-30)31-13-8-5-9-14-31/h4-9,11-14,16-19,34,39H,10,15,20-24H2,1-3H3,(H,40,42)
InChIKeyKJTBUSLANTZJNR-UHFFFAOYSA-N
MW588.75 g/mol
LogP5.90
Rot. Bonds9

About methyl 4-(4-cyanophenyl)-5-[4-(4,4-diphenylpiperidin-1-yl)butanoylamino]-2,6-dimethyl-1,4-dihydropyridine-3-carboxylate

methyl 4-(4-cyanophenyl)-5-[4-(4,4-diphenylpiperidin-1-yl)butanoylamino]-2,6-dimethyl-1,4-dihydropyridine-3-carboxylate (PubChem CID 70146535) has the molecular formula C37H40N4O3 and a molecular weight of 588.75 g/mol. Its IUPAC name is methyl 4-(4-cyanophenyl)-5-[4-(4,4-diphenylpiperidin-1-yl)butanoylamino]-2,6-dimethyl-1,4-dihydropyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl 4-(4-cyanophenyl)-5-[4-(4,4-diphenylpiperidin-1-yl)butanoylamino]-2,6-dimethyl-1,4-dihydropyridine-3-carboxylate
PubChem CID70146535
Molecular FormulaC37H40N4O3
Molecular Weight588.75 g/mol
Exact Mass588.31
IUPAC Namemethyl 4-(4-cyanophenyl)-5-[4-(4,4-diphenylpiperidin-1-yl)butanoylamino]-2,6-dimethyl-1,4-dihydropyridine-3-carboxylate
SMILESCOC(=O)C1=C(C)NC(C)=C(NC(=O)CCCN2CCC(c3ccccc3)(c3ccccc3)CC2)C1c1ccc(C#N)cc1
InChIInChI=1S/C37H40N4O3/c1-26-33(36(43)44-3)34(29-18-16-28(25-38)17-19-29)35(27(2)39-26)40-32(42)15-10-22-41-23-20-37(21-24-41,30-11-6-4-7-12-30)31-13-8-5-9-14-31/h4-9,11-14,16-19,34,39H,10,15,20-24H2,1-3H3,(H,40,42)
InChIKeyKJTBUSLANTZJNR-UHFFFAOYSA-N
XLogP5.90
TPSA94.46 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500588.75
LogP ≤ 55.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

methyl 5-[3-(4,4-diphenylpiperidin-1-yl)propylcarbamoyl]-2,6-dimethyl-4-(4-nitrophenyl)-1,4-dihydropyridine-3-carboxylate;hydrochloride
CID 56972175
methyl 5-[3-(4,4-diphenylpiperidin-1-yl)propylcarbamoyl]-4-(4-methoxyphenyl)-2,6-dimethyl-1,4-dihydropyridine-3-carboxylate
CID 10841190
5-O-[3-(4,4-diphenylpiperidin-1-yl)propyl] 3-O-methyl (4R)-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
CID 6918097
methyl 3-[3-[4-(4-methoxyphenyl)-4-phenylpiperidin-1-yl]propylcarbamoyl]-6-methyl-4-(4-nitrophenyl)-2-oxo-1,4-dihydropyrimidine-5-carboxylate
CID 12988925
(6R)-4-(3-cyanophenyl)-3-[3-[3-(4,4-diphenylpiperidin-1-yl)propoxy]propyl]-2,5,6-trimethylpiperidine-3,5-dicarboxylic acid
CID 67823798
4-(4-cyanophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylic acid
CID 18614421
2-amino-4-(3-cyanophenyl)-5-[3-(4,4-diphenylpiperidin-1-yl)propyl]-3,6-dimethylpiperidine-3,5-dicarboxylic acid
CID 57232973
(4R)-5-methoxycarbonyl-2,6-dimethyl-4-phenyl-1,4-dihydropyridine-3-carboxylic acid
CID 15004146
3-O-methyl 5-O-(3-piperidin-1-ylpropyl) 2,6-dimethyl-4-(4-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
CID 23004128
5-O-[3-(4,4-diphenylpiperidin-1-yl)propyl] 3-O-methyl 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate;5-O-[2-[ethyl(methyl)amino]ethyl] 3-O-methyl 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate;methane
CID 158278093
methyl (4S)-4-(4-cyanophenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 35692519
methyl 3-[hydroxy-[3-(4-methoxycarbonyl-4-phenylpiperidin-1-yl)propyl]carbamoyl]-6-methyl-4-(4-nitrophenyl)-2-oxo-1,4-dihydropyrimidine-5-carboxylate
CID 87957638

Frequently Asked Questions

What is the IUPAC name of methyl 4-(4-cyanophenyl)-5-[4-(4,4-diphenylpiperidin-1-yl)butanoylamino]-2,6-dimethyl-1,4-dihydropyridine-3-carboxylate?
The IUPAC name of methyl 4-(4-cyanophenyl)-5-[4-(4,4-diphenylpiperidin-1-yl)butanoylamino]-2,6-dimethyl-1,4-dihydropyridine-3-carboxylate (CID 70146535) is methyl 4-(4-cyanophenyl)-5-[4-(4,4-diphenylpiperidin-1-yl)butanoylamino]-2,6-dimethyl-1,4-dihydropyridine-3-carboxylate.
What is the SMILES notation for methyl 4-(4-cyanophenyl)-5-[4-(4,4-diphenylpiperidin-1-yl)butanoylamino]-2,6-dimethyl-1,4-dihydropyridine-3-carboxylate?
The canonical SMILES for methyl 4-(4-cyanophenyl)-5-[4-(4,4-diphenylpiperidin-1-yl)butanoylamino]-2,6-dimethyl-1,4-dihydropyridine-3-carboxylate is COC(=O)C1=C(C)NC(C)=C(NC(=O)CCCN2CCC(c3ccccc3)(c3ccccc3)CC2)C1c1ccc(C#N)cc1.
What is the InChIKey of methyl 4-(4-cyanophenyl)-5-[4-(4,4-diphenylpiperidin-1-yl)butanoylamino]-2,6-dimethyl-1,4-dihydropyridine-3-carboxylate?
The InChIKey is KJTBUSLANTZJNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H40N4O3/c1-26-33(36(43)44-3)34(29-18-16-28(25-38)17-19-29)35(27(2)39-26)40-32(42)15-10-22-41-23-20-37(21-24-41,30-11-6-4-7-12-30)31-13-8-5-9-14-31/h4-9,11-14,16-19,34,39H,10,15,20-24H2,1-3H3,(H,40,42).
What are the key properties of methyl 4-(4-cyanophenyl)-5-[4-(4,4-diphenylpiperidin-1-yl)butanoylamino]-2,6-dimethyl-1,4-dihydropyridine-3-carboxylate?
methyl 4-(4-cyanophenyl)-5-[4-(4,4-diphenylpiperidin-1-yl)butanoylamino]-2,6-dimethyl-1,4-dihydropyridine-3-carboxylate has a molecular weight of 588.75 g/mol, XLogP of 5.90, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(4-cyanophenyl)-5-[4-(4,4-diphenylpiperidin-1-yl)butanoylamino]-2,6-dimethyl-1,4-dihydropyridine-3-carboxylate is sourced from PubChem (CID 70146535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).