2-cyanoethyl 5-[(1-benzylpiperidin-4-yl)carbamoyl]-4-(3-chlorophenyl)-2,6-dimethyl-1,4-dihydropyridine-3-carboxylate

C30H33ClN4O3 — CID 18318259

IUPAC2-cyanoethyl 5-[(1-benzylpiperidin-4-yl)carbamoyl]-4-(3-chlorophenyl)-2,6-dimethyl-1,4-dihydropyridine-3-carboxylate
SMILESCC1=C(C(=O)NC2CCN(Cc3ccccc3)CC2)C(c2cccc(Cl)c2)C(C(=O)OCCC#N)=C(C)N1
InChIInChI=1S/C30H33ClN4O3/c1-20-26(29(36)34-25-12-15-35(16-13-25)19-22-8-4-3-5-9-22)28(23-10-6-11-24(31)18-23)27(21(2)33-20)30(37)38-17-7-14-32/h3-6,8-11,18,25,28,33H,7,12-13,15-17,19H2,1-2H3,(H,34,36)
InChIKeyAJQHOZASOQGFRK-UHFFFAOYSA-N
MW533.07 g/mol
LogP4.81
Rot. Bonds8

About 2-cyanoethyl 5-[(1-benzylpiperidin-4-yl)carbamoyl]-4-(3-chlorophenyl)-2,6-dimethyl-1,4-dihydropyridine-3-carboxylate

2-cyanoethyl 5-[(1-benzylpiperidin-4-yl)carbamoyl]-4-(3-chlorophenyl)-2,6-dimethyl-1,4-dihydropyridine-3-carboxylate (PubChem CID 18318259) has the molecular formula C30H33ClN4O3 and a molecular weight of 533.07 g/mol. Its IUPAC name is 2-cyanoethyl 5-[(1-benzylpiperidin-4-yl)carbamoyl]-4-(3-chlorophenyl)-2,6-dimethyl-1,4-dihydropyridine-3-carboxylate.

Molecular Properties

Compound Name2-cyanoethyl 5-[(1-benzylpiperidin-4-yl)carbamoyl]-4-(3-chlorophenyl)-2,6-dimethyl-1,4-dihydropyridine-3-carboxylate
PubChem CID18318259
Molecular FormulaC30H33ClN4O3
Molecular Weight533.07 g/mol
Exact Mass532.22
IUPAC Name2-cyanoethyl 5-[(1-benzylpiperidin-4-yl)carbamoyl]-4-(3-chlorophenyl)-2,6-dimethyl-1,4-dihydropyridine-3-carboxylate
SMILESCC1=C(C(=O)NC2CCN(Cc3ccccc3)CC2)C(c2cccc(Cl)c2)C(C(=O)OCCC#N)=C(C)N1
InChIInChI=1S/C30H33ClN4O3/c1-20-26(29(36)34-25-12-15-35(16-13-25)19-22-8-4-3-5-9-22)28(23-10-6-11-24(31)18-23)27(21(2)33-20)30(37)38-17-7-14-32/h3-6,8-11,18,25,28,33H,7,12-13,15-17,19H2,1-2H3,(H,34,36)
InChIKeyAJQHOZASOQGFRK-UHFFFAOYSA-N
XLogP4.81
TPSA94.46 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500533.07
LogP ≤ 54.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

5-O-(2-cyanoethyl) 3-O-(4,4-diphenylbutyl) 4-(3-chlorophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 70119641
2-cyanoethyl 4-(3-chlorophenyl)-6-ethyl-2-methyl-5-(3-phenylprop-2-enylcarbamoyl)-1,4-dihydropyridine-3-carboxylate
CID 70156853
3-O-(2-cyanoethyl) 5-O-(3,3-diphenylpropyl) 4-(3-chlorophenyl)-2-methyl-6-[2-(1-phenylmethoxycarbonylpiperidin-4-yl)ethoxymethyl]-1,4-dihydropyridine-3,5-dicarboxylate
CID 70118629
5-O-(2-cyanoethyl) 3-O-(3-thiophen-2-ylpropyl) 4-(3-chlorophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 174407323
5-O-benzyl 3-O-(2-cyanoethyl) 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
CID 70514988
5-O-(2-cyanoethyl) 3-O-(3,3-diphenylpropyl) 4-(3-chlorophenyl)-2-(2-hydroxyethoxymethyl)-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 70121026
N-(1-benzylpiperidin-4-yl)-4,6-dimethyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 56701761
3-O-ethyl 5-O-(2-hydroxyethyl) 4-(3-chlorophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 19734465
[(E)-3-phenylprop-2-enyl] 4-(3-chlorophenyl)-2,6-dimethyl-5-(3-morpholin-4-ylpropylcarbamoyl)-1,4-dihydropyridine-3-carboxylate
CID 22949177
3-O-(2-cyanoethyl) 5-O-cyclopentyl 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
CID 70515225
ethyl 2-[(1-benzylpiperidin-4-yl)amino]-2-oxoacetate
CID 60894842
3-O-(2-methoxyethyl) 6-O-methyl (4R,6R,7R)-4-(3-chlorophenyl)-2,7-dimethyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate
CID 51406673

Frequently Asked Questions

What is the IUPAC name of 2-cyanoethyl 5-[(1-benzylpiperidin-4-yl)carbamoyl]-4-(3-chlorophenyl)-2,6-dimethyl-1,4-dihydropyridine-3-carboxylate?
The IUPAC name of 2-cyanoethyl 5-[(1-benzylpiperidin-4-yl)carbamoyl]-4-(3-chlorophenyl)-2,6-dimethyl-1,4-dihydropyridine-3-carboxylate (CID 18318259) is 2-cyanoethyl 5-[(1-benzylpiperidin-4-yl)carbamoyl]-4-(3-chlorophenyl)-2,6-dimethyl-1,4-dihydropyridine-3-carboxylate.
What is the SMILES notation for 2-cyanoethyl 5-[(1-benzylpiperidin-4-yl)carbamoyl]-4-(3-chlorophenyl)-2,6-dimethyl-1,4-dihydropyridine-3-carboxylate?
The canonical SMILES for 2-cyanoethyl 5-[(1-benzylpiperidin-4-yl)carbamoyl]-4-(3-chlorophenyl)-2,6-dimethyl-1,4-dihydropyridine-3-carboxylate is CC1=C(C(=O)NC2CCN(Cc3ccccc3)CC2)C(c2cccc(Cl)c2)C(C(=O)OCCC#N)=C(C)N1.
What is the InChIKey of 2-cyanoethyl 5-[(1-benzylpiperidin-4-yl)carbamoyl]-4-(3-chlorophenyl)-2,6-dimethyl-1,4-dihydropyridine-3-carboxylate?
The InChIKey is AJQHOZASOQGFRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33ClN4O3/c1-20-26(29(36)34-25-12-15-35(16-13-25)19-22-8-4-3-5-9-22)28(23-10-6-11-24(31)18-23)27(21(2)33-20)30(37)38-17-7-14-32/h3-6,8-11,18,25,28,33H,7,12-13,15-17,19H2,1-2H3,(H,34,36).
What are the key properties of 2-cyanoethyl 5-[(1-benzylpiperidin-4-yl)carbamoyl]-4-(3-chlorophenyl)-2,6-dimethyl-1,4-dihydropyridine-3-carboxylate?
2-cyanoethyl 5-[(1-benzylpiperidin-4-yl)carbamoyl]-4-(3-chlorophenyl)-2,6-dimethyl-1,4-dihydropyridine-3-carboxylate has a molecular weight of 533.07 g/mol, XLogP of 4.81, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyanoethyl 5-[(1-benzylpiperidin-4-yl)carbamoyl]-4-(3-chlorophenyl)-2,6-dimethyl-1,4-dihydropyridine-3-carboxylate is sourced from PubChem (CID 18318259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).