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

C36H40N4O5 — CID 101333429

IUPACmethyl 5-[3-(4,4-diphenylpiperidin-1-yl)propylcarbamoyl]-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3-carboxylate
SMILESCOC(=O)C1=C(C)NC(C)=C(C(=O)NCCCN2CCC(c3ccccc3)(c3ccccc3)CC2)C1c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C36H40N4O5/c1-25-31(33(32(26(2)38-25)35(42)45-3)27-12-10-17-30(24-27)40(43)44)34(41)37-20-11-21-39-22-18-36(19-23-39,28-13-6-4-7-14-28)29-15-8-5-9-16-29/h4-10,12-17,24,33,38H,11,18-23H2,1-3H3,(H,37,41)
InChIKeyZCZTWAKGRMWSEI-UHFFFAOYSA-N
MW608.74 g/mol
LogP5.59
Rot. Bonds10

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

methyl 5-[3-(4,4-diphenylpiperidin-1-yl)propylcarbamoyl]-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3-carboxylate (PubChem CID 101333429) has the molecular formula C36H40N4O5 and a molecular weight of 608.74 g/mol. Its IUPAC name is methyl 5-[3-(4,4-diphenylpiperidin-1-yl)propylcarbamoyl]-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl 5-[3-(4,4-diphenylpiperidin-1-yl)propylcarbamoyl]-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3-carboxylate
PubChem CID101333429
Molecular FormulaC36H40N4O5
Molecular Weight608.74 g/mol
Exact Mass608.30
IUPAC Namemethyl 5-[3-(4,4-diphenylpiperidin-1-yl)propylcarbamoyl]-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3-carboxylate
SMILESCOC(=O)C1=C(C)NC(C)=C(C(=O)NCCCN2CCC(c3ccccc3)(c3ccccc3)CC2)C1c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C36H40N4O5/c1-25-31(33(32(26(2)38-25)35(42)45-3)27-12-10-17-30(24-27)40(43)44)34(41)37-20-11-21-39-22-18-36(19-23-39,28-13-6-4-7-14-28)29-15-8-5-9-16-29/h4-10,12-17,24,33,38H,11,18-23H2,1-3H3,(H,37,41)
InChIKeyZCZTWAKGRMWSEI-UHFFFAOYSA-N
XLogP5.59
TPSA113.81 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500608.74
LogP ≤ 55.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 5-[3-(4,4-diphenylpiperidin-1-yl)propylcarbamoyl]-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3-carboxylate?
The IUPAC name of methyl 5-[3-(4,4-diphenylpiperidin-1-yl)propylcarbamoyl]-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3-carboxylate (CID 101333429) is methyl 5-[3-(4,4-diphenylpiperidin-1-yl)propylcarbamoyl]-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3-carboxylate.
What is the SMILES notation for methyl 5-[3-(4,4-diphenylpiperidin-1-yl)propylcarbamoyl]-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3-carboxylate?
The canonical SMILES for methyl 5-[3-(4,4-diphenylpiperidin-1-yl)propylcarbamoyl]-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3-carboxylate is COC(=O)C1=C(C)NC(C)=C(C(=O)NCCCN2CCC(c3ccccc3)(c3ccccc3)CC2)C1c1cccc([N+](=O)[O-])c1.
What is the InChIKey of methyl 5-[3-(4,4-diphenylpiperidin-1-yl)propylcarbamoyl]-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3-carboxylate?
The InChIKey is ZCZTWAKGRMWSEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H40N4O5/c1-25-31(33(32(26(2)38-25)35(42)45-3)27-12-10-17-30(24-27)40(43)44)34(41)37-20-11-21-39-22-18-36(19-23-39,28-13-6-4-7-14-28)29-15-8-5-9-16-29/h4-10,12-17,24,33,38H,11,18-23H2,1-3H3,(H,37,41).
What are the key properties of methyl 5-[3-(4,4-diphenylpiperidin-1-yl)propylcarbamoyl]-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3-carboxylate?
methyl 5-[3-(4,4-diphenylpiperidin-1-yl)propylcarbamoyl]-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3-carboxylate has a molecular weight of 608.74 g/mol, XLogP of 5.59, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[3-(4,4-diphenylpiperidin-1-yl)propylcarbamoyl]-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3-carboxylate is sourced from PubChem (CID 101333429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).