methyl 4-[2-[1-[hexyl-[(4-methylphenyl)carbamoyl]amino]propyl]-4-oxoquinazolin-3-yl]butanoate

C30H40N4O4 — CID 42657801

About methyl 4-[2-[1-[hexyl-[(4-methylphenyl)carbamoyl]amino]propyl]-4-oxoquinazolin-3-yl]butanoate

methyl 4-[2-[1-[hexyl-[(4-methylphenyl)carbamoyl]amino]propyl]-4-oxoquinazolin-3-yl]butanoate (PubChem CID 42657801) has the molecular formula C30H40N4O4 and a molecular weight of 520.67 g/mol. Its IUPAC name is methyl 4-[2-[1-[hexyl-[(4-methylphenyl)carbamoyl]amino]propyl]-4-oxoquinazolin-3-yl]butanoate.

Molecular Properties

• Compound Name: methyl 4-[2-[1-[hexyl-[(4-methylphenyl)carbamoyl]amino]propyl]-4-oxoquinazolin-3-yl]butanoate
• PubChem CID: 42657801
• Molecular Formula: C30H40N4O4
• Molecular Weight: 520.67 g/mol
• Exact Mass: 520.30
• IUPAC Name: methyl 4-[2-[1-[hexyl-[(4-methylphenyl)carbamoyl]amino]propyl]-4-oxoquinazolin-3-yl]butanoate
• SMILES: CCCCCCN(C(=O)Nc1ccc(C)cc1)C(CC)c1nc2ccccc2c(=O)n1CCCC(=O)OC
• InChI: InChI=1S/C30H40N4O4/c1-5-7-8-11-20-33(30(37)31-23-18-16-22(3)17-19-23)26(6-2)28-32-25-14-10-9-13-24(25)29(36)34(28)21-12-15-27(35)38-4/h9-10,13-14,16-19,26H,5-8,11-12,15,20-21H2,1-4H3,(H,31,37)
• InChIKey: BCPCFCOOCXUNPM-UHFFFAOYSA-N
• XLogP: 6.22
• TPSA: 93.53 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 13
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	520.67
LogP ≤ 5	6.22
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl 4-[2-[1-[hexyl-[(4-methylphenyl)carbamoyl]amino]propyl]-4-oxoquinazolin-3-yl]butanoate?

The IUPAC name of methyl 4-[2-[1-[hexyl-[(4-methylphenyl)carbamoyl]amino]propyl]-4-oxoquinazolin-3-yl]butanoate (CID 42657801) is methyl 4-[2-[1-[hexyl-[(4-methylphenyl)carbamoyl]amino]propyl]-4-oxoquinazolin-3-yl]butanoate.

What is the SMILES notation for methyl 4-[2-[1-[hexyl-[(4-methylphenyl)carbamoyl]amino]propyl]-4-oxoquinazolin-3-yl]butanoate?

The canonical SMILES for methyl 4-[2-[1-[hexyl-[(4-methylphenyl)carbamoyl]amino]propyl]-4-oxoquinazolin-3-yl]butanoate is CCCCCCN(C(=O)Nc1ccc(C)cc1)C(CC)c1nc2ccccc2c(=O)n1CCCC(=O)OC.

What is the InChIKey of methyl 4-[2-[1-[hexyl-[(4-methylphenyl)carbamoyl]amino]propyl]-4-oxoquinazolin-3-yl]butanoate?

The InChIKey is BCPCFCOOCXUNPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H40N4O4/c1-5-7-8-11-20-33(30(37)31-23-18-16-22(3)17-19-23)26(6-2)28-32-25-14-10-9-13-24(25)29(36)34(28)21-12-15-27(35)38-4/h9-10,13-14,16-19,26H,5-8,11-12,15,20-21H2,1-4H3,(H,31,37).

What are the key properties of methyl 4-[2-[1-[hexyl-[(4-methylphenyl)carbamoyl]amino]propyl]-4-oxoquinazolin-3-yl]butanoate?

methyl 4-[2-[1-[hexyl-[(4-methylphenyl)carbamoyl]amino]propyl]-4-oxoquinazolin-3-yl]butanoate has a molecular weight of 520.67 g/mol, XLogP of 6.22, 13 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 4-[2-[1-[hexyl-[(4-methylphenyl)carbamoyl]amino]propyl]-4-oxoquinazolin-3-yl]butanoate is sourced from PubChem (CID 42657801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).