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

C29H34N6O7 — CID 10745766

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

methyl 1-[3-[[5-carbamoyl-6-methyl-4-(4-nitrophenyl)-2-oxo-1,4-dihydropyrimidine-3-carbonyl]amino]propyl]-4-phenylpiperidine-4-carboxylate (PubChem CID 10745766) has the molecular formula C29H34N6O7 and a molecular weight of 578.63 g/mol. Its IUPAC name is methyl 1-[3-[[5-carbamoyl-6-methyl-4-(4-nitrophenyl)-2-oxo-1,4-dihydropyrimidine-3-carbonyl]amino]propyl]-4-phenylpiperidine-4-carboxylate.

Molecular Properties

• Compound Name: methyl 1-[3-[[5-carbamoyl-6-methyl-4-(4-nitrophenyl)-2-oxo-1,4-dihydropyrimidine-3-carbonyl]amino]propyl]-4-phenylpiperidine-4-carboxylate
• PubChem CID: 10745766
• Molecular Formula: C29H34N6O7
• Molecular Weight: 578.63 g/mol
• Exact Mass: 578.25
• IUPAC Name: methyl 1-[3-[[5-carbamoyl-6-methyl-4-(4-nitrophenyl)-2-oxo-1,4-dihydropyrimidine-3-carbonyl]amino]propyl]-4-phenylpiperidine-4-carboxylate
• SMILES: COC(=O)C1(c2ccccc2)CCN(CCCNC(=O)N2C(=O)NC(C)=C(C(N)=O)C2c2ccc([N+](=O)[O-])cc2)CC1
• InChI: InChI=1S/C29H34N6O7/c1-19-23(25(30)36)24(20-9-11-22(12-10-20)35(40)41)34(28(39)32-19)27(38)31-15-6-16-33-17-13-29(14-18-33,26(37)42-2)21-7-4-3-5-8-21/h3-5,7-12,24H,6,13-18H2,1-2H3,(H2,30,36)(H,31,38)(H,32,39)
• InChIKey: VITDWMDDGMNHHH-UHFFFAOYSA-N
• XLogP: 2.73
• TPSA: 177.21 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	578.63
LogP ≤ 5	2.73
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-6-methyl-4-(4-nitrophenyl)-2-oxo-1,4-dihydropyrimidine-3-carbonyl]amino]propyl]-4-phenylpiperidine-4-carboxylate?

The IUPAC name of methyl 1-[3-[[5-carbamoyl-6-methyl-4-(4-nitrophenyl)-2-oxo-1,4-dihydropyrimidine-3-carbonyl]amino]propyl]-4-phenylpiperidine-4-carboxylate (CID 10745766) is methyl 1-[3-[[5-carbamoyl-6-methyl-4-(4-nitrophenyl)-2-oxo-1,4-dihydropyrimidine-3-carbonyl]amino]propyl]-4-phenylpiperidine-4-carboxylate.

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

The canonical SMILES for methyl 1-[3-[[5-carbamoyl-6-methyl-4-(4-nitrophenyl)-2-oxo-1,4-dihydropyrimidine-3-carbonyl]amino]propyl]-4-phenylpiperidine-4-carboxylate is COC(=O)C1(c2ccccc2)CCN(CCCNC(=O)N2C(=O)NC(C)=C(C(N)=O)C2c2ccc([N+](=O)[O-])cc2)CC1.

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

The InChIKey is VITDWMDDGMNHHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34N6O7/c1-19-23(25(30)36)24(20-9-11-22(12-10-20)35(40)41)34(28(39)32-19)27(38)31-15-6-16-33-17-13-29(14-18-33,26(37)42-2)21-7-4-3-5-8-21/h3-5,7-12,24H,6,13-18H2,1-2H3,(H2,30,36)(H,31,38)(H,32,39).

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

methyl 1-[3-[[5-carbamoyl-6-methyl-4-(4-nitrophenyl)-2-oxo-1,4-dihydropyrimidine-3-carbonyl]amino]propyl]-4-phenylpiperidine-4-carboxylate has a molecular weight of 578.63 g/mol, XLogP of 2.73, 9 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-6-methyl-4-(4-nitrophenyl)-2-oxo-1,4-dihydropyrimidine-3-carbonyl]amino]propyl]-4-phenylpiperidine-4-carboxylate is sourced from PubChem (CID 10745766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).