methyl 2,6-dimethyl-5-[[2-(3-methylbutanoyl)-4-phenylpiperidin-1-yl]carbamoyl]-4-(3-nitrophenyl)-1,4-dihydropyridine-3-carboxylate

C32H38N4O6 — CID 67575637

About methyl 2,6-dimethyl-5-[[2-(3-methylbutanoyl)-4-phenylpiperidin-1-yl]carbamoyl]-4-(3-nitrophenyl)-1,4-dihydropyridine-3-carboxylate

methyl 2,6-dimethyl-5-[[2-(3-methylbutanoyl)-4-phenylpiperidin-1-yl]carbamoyl]-4-(3-nitrophenyl)-1,4-dihydropyridine-3-carboxylate (PubChem CID 67575637) has the molecular formula C32H38N4O6 and a molecular weight of 574.68 g/mol. Its IUPAC name is methyl 2,6-dimethyl-5-[[2-(3-methylbutanoyl)-4-phenylpiperidin-1-yl]carbamoyl]-4-(3-nitrophenyl)-1,4-dihydropyridine-3-carboxylate.

Molecular Properties

• Compound Name: methyl 2,6-dimethyl-5-[[2-(3-methylbutanoyl)-4-phenylpiperidin-1-yl]carbamoyl]-4-(3-nitrophenyl)-1,4-dihydropyridine-3-carboxylate
• PubChem CID: 67575637
• Molecular Formula: C32H38N4O6
• Molecular Weight: 574.68 g/mol
• Exact Mass: 574.28
• IUPAC Name: methyl 2,6-dimethyl-5-[[2-(3-methylbutanoyl)-4-phenylpiperidin-1-yl]carbamoyl]-4-(3-nitrophenyl)-1,4-dihydropyridine-3-carboxylate
• SMILES: COC(=O)C1=C(C)NC(C)=C(C(=O)NN2CCC(c3ccccc3)CC2C(=O)CC(C)C)C1c1cccc([N+](=O)[O-])c1
• InChI: InChI=1S/C32H38N4O6/c1-19(2)16-27(37)26-18-23(22-10-7-6-8-11-22)14-15-35(26)34-31(38)28-20(3)33-21(4)29(32(39)42-5)30(28)24-12-9-13-25(17-24)36(40)41/h6-13,17,19,23,26,30,33H,14-16,18H2,1-5H3,(H,34,38)
• InChIKey: GEFQBGLRTXCVGN-UHFFFAOYSA-N
• XLogP: 4.90
• TPSA: 130.88 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	574.68
LogP ≤ 5	4.90
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl 2,6-dimethyl-5-[[2-(3-methylbutanoyl)-4-phenylpiperidin-1-yl]carbamoyl]-4-(3-nitrophenyl)-1,4-dihydropyridine-3-carboxylate?

The IUPAC name of methyl 2,6-dimethyl-5-[[2-(3-methylbutanoyl)-4-phenylpiperidin-1-yl]carbamoyl]-4-(3-nitrophenyl)-1,4-dihydropyridine-3-carboxylate (CID 67575637) is methyl 2,6-dimethyl-5-[[2-(3-methylbutanoyl)-4-phenylpiperidin-1-yl]carbamoyl]-4-(3-nitrophenyl)-1,4-dihydropyridine-3-carboxylate.

What is the SMILES notation for methyl 2,6-dimethyl-5-[[2-(3-methylbutanoyl)-4-phenylpiperidin-1-yl]carbamoyl]-4-(3-nitrophenyl)-1,4-dihydropyridine-3-carboxylate?

The canonical SMILES for methyl 2,6-dimethyl-5-[[2-(3-methylbutanoyl)-4-phenylpiperidin-1-yl]carbamoyl]-4-(3-nitrophenyl)-1,4-dihydropyridine-3-carboxylate is COC(=O)C1=C(C)NC(C)=C(C(=O)NN2CCC(c3ccccc3)CC2C(=O)CC(C)C)C1c1cccc([N+](=O)[O-])c1.

What is the InChIKey of methyl 2,6-dimethyl-5-[[2-(3-methylbutanoyl)-4-phenylpiperidin-1-yl]carbamoyl]-4-(3-nitrophenyl)-1,4-dihydropyridine-3-carboxylate?

The InChIKey is GEFQBGLRTXCVGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H38N4O6/c1-19(2)16-27(37)26-18-23(22-10-7-6-8-11-22)14-15-35(26)34-31(38)28-20(3)33-21(4)29(32(39)42-5)30(28)24-12-9-13-25(17-24)36(40)41/h6-13,17,19,23,26,30,33H,14-16,18H2,1-5H3,(H,34,38).

What are the key properties of methyl 2,6-dimethyl-5-[[2-(3-methylbutanoyl)-4-phenylpiperidin-1-yl]carbamoyl]-4-(3-nitrophenyl)-1,4-dihydropyridine-3-carboxylate?

methyl 2,6-dimethyl-5-[[2-(3-methylbutanoyl)-4-phenylpiperidin-1-yl]carbamoyl]-4-(3-nitrophenyl)-1,4-dihydropyridine-3-carboxylate has a molecular weight of 574.68 g/mol, XLogP of 4.90, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2,6-dimethyl-5-[[2-(3-methylbutanoyl)-4-phenylpiperidin-1-yl]carbamoyl]-4-(3-nitrophenyl)-1,4-dihydropyridine-3-carboxylate is sourced from PubChem (CID 67575637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).