methyl 1-[3-[[5-carbamoyl-2,6-dimethyl-4-(4-nitrophenyl)-1,4-dihydropyridine-3-carbonyl]amino]propyl]-4-phenylpiperidine-4-carboxylate

C31H37N5O6 — CID 10793261

About methyl 1-[3-[[5-carbamoyl-2,6-dimethyl-4-(4-nitrophenyl)-1,4-dihydropyridine-3-carbonyl]amino]propyl]-4-phenylpiperidine-4-carboxylate

methyl 1-[3-[[5-carbamoyl-2,6-dimethyl-4-(4-nitrophenyl)-1,4-dihydropyridine-3-carbonyl]amino]propyl]-4-phenylpiperidine-4-carboxylate (PubChem CID 10793261) has the molecular formula C31H37N5O6 and a molecular weight of 575.67 g/mol. Its IUPAC name is methyl 1-[3-[[5-carbamoyl-2,6-dimethyl-4-(4-nitrophenyl)-1,4-dihydropyridine-3-carbonyl]amino]propyl]-4-phenylpiperidine-4-carboxylate.

Molecular Properties

• Compound Name: methyl 1-[3-[[5-carbamoyl-2,6-dimethyl-4-(4-nitrophenyl)-1,4-dihydropyridine-3-carbonyl]amino]propyl]-4-phenylpiperidine-4-carboxylate
• PubChem CID: 10793261
• Molecular Formula: C31H37N5O6
• Molecular Weight: 575.67 g/mol
• Exact Mass: 575.27
• IUPAC Name: methyl 1-[3-[[5-carbamoyl-2,6-dimethyl-4-(4-nitrophenyl)-1,4-dihydropyridine-3-carbonyl]amino]propyl]-4-phenylpiperidine-4-carboxylate
• SMILES: COC(=O)C1(c2ccccc2)CCN(CCCNC(=O)C2=C(C)NC(C)=C(C(N)=O)C2c2ccc([N+](=O)[O-])cc2)CC1
• InChI: InChI=1S/C31H37N5O6/c1-20-25(28(32)37)27(22-10-12-24(13-11-22)36(40)41)26(21(2)34-20)29(38)33-16-7-17-35-18-14-31(15-19-35,30(39)42-3)23-8-5-4-6-9-23/h4-6,8-13,27,34H,7,14-19H2,1-3H3,(H2,32,37)(H,33,38)
• InChIKey: PAPWWRYYLPOWNO-UHFFFAOYSA-N
• XLogP: 3.03
• TPSA: 156.90 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	575.67
LogP ≤ 5	3.03
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

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'}

Frequently Asked Questions

What is the IUPAC name of methyl 1-[3-[[5-carbamoyl-2,6-dimethyl-4-(4-nitrophenyl)-1,4-dihydropyridine-3-carbonyl]amino]propyl]-4-phenylpiperidine-4-carboxylate?

The IUPAC name of methyl 1-[3-[[5-carbamoyl-2,6-dimethyl-4-(4-nitrophenyl)-1,4-dihydropyridine-3-carbonyl]amino]propyl]-4-phenylpiperidine-4-carboxylate (CID 10793261) is methyl 1-[3-[[5-carbamoyl-2,6-dimethyl-4-(4-nitrophenyl)-1,4-dihydropyridine-3-carbonyl]amino]propyl]-4-phenylpiperidine-4-carboxylate.

What is the SMILES notation for methyl 1-[3-[[5-carbamoyl-2,6-dimethyl-4-(4-nitrophenyl)-1,4-dihydropyridine-3-carbonyl]amino]propyl]-4-phenylpiperidine-4-carboxylate?

The canonical SMILES for methyl 1-[3-[[5-carbamoyl-2,6-dimethyl-4-(4-nitrophenyl)-1,4-dihydropyridine-3-carbonyl]amino]propyl]-4-phenylpiperidine-4-carboxylate is COC(=O)C1(c2ccccc2)CCN(CCCNC(=O)C2=C(C)NC(C)=C(C(N)=O)C2c2ccc([N+](=O)[O-])cc2)CC1.

What is the InChIKey of methyl 1-[3-[[5-carbamoyl-2,6-dimethyl-4-(4-nitrophenyl)-1,4-dihydropyridine-3-carbonyl]amino]propyl]-4-phenylpiperidine-4-carboxylate?

The InChIKey is PAPWWRYYLPOWNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H37N5O6/c1-20-25(28(32)37)27(22-10-12-24(13-11-22)36(40)41)26(21(2)34-20)29(38)33-16-7-17-35-18-14-31(15-19-35,30(39)42-3)23-8-5-4-6-9-23/h4-6,8-13,27,34H,7,14-19H2,1-3H3,(H2,32,37)(H,33,38).

What are the key properties of methyl 1-[3-[[5-carbamoyl-2,6-dimethyl-4-(4-nitrophenyl)-1,4-dihydropyridine-3-carbonyl]amino]propyl]-4-phenylpiperidine-4-carboxylate?

methyl 1-[3-[[5-carbamoyl-2,6-dimethyl-4-(4-nitrophenyl)-1,4-dihydropyridine-3-carbonyl]amino]propyl]-4-phenylpiperidine-4-carboxylate has a molecular weight of 575.67 g/mol, XLogP of 3.03, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 1-[3-[[5-carbamoyl-2,6-dimethyl-4-(4-nitrophenyl)-1,4-dihydropyridine-3-carbonyl]amino]propyl]-4-phenylpiperidine-4-carboxylate is sourced from PubChem (CID 10793261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).