N-[1-[3-(4-methoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]-4-methyl-N-(3-methylbutyl)-3-nitrobenzamide

C30H32N4O5 — CID 42716929

About N-[1-[3-(4-methoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]-4-methyl-N-(3-methylbutyl)-3-nitrobenzamide

N-[1-[3-(4-methoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]-4-methyl-N-(3-methylbutyl)-3-nitrobenzamide (PubChem CID 42716929) has the molecular formula C30H32N4O5 and a molecular weight of 528.61 g/mol. Its IUPAC name is N-[1-[3-(4-methoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]-4-methyl-N-(3-methylbutyl)-3-nitrobenzamide.

Molecular Properties

• Compound Name: N-[1-[3-(4-methoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]-4-methyl-N-(3-methylbutyl)-3-nitrobenzamide
• PubChem CID: 42716929
• Molecular Formula: C30H32N4O5
• Molecular Weight: 528.61 g/mol
• Exact Mass: 528.24
• IUPAC Name: N-[1-[3-(4-methoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]-4-methyl-N-(3-methylbutyl)-3-nitrobenzamide
• SMILES: COc1ccc(-n2c(C(C)N(CCC(C)C)C(=O)c3ccc(C)c([N+](=O)[O-])c3)nc3ccccc3c2=O)cc1
• InChI: InChI=1S/C30H32N4O5/c1-19(2)16-17-32(29(35)22-11-10-20(3)27(18-22)34(37)38)21(4)28-31-26-9-7-6-8-25(26)30(36)33(28)23-12-14-24(39-5)15-13-23/h6-15,18-19,21H,16-17H2,1-5H3
• InChIKey: GSNVCVLWFYGMMU-UHFFFAOYSA-N
• XLogP: 5.86
• TPSA: 107.57 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	528.61
LogP ≤ 5	5.86
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

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 N-[1-[3-(4-methoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]-4-methyl-N-(3-methylbutyl)-3-nitrobenzamide?

The IUPAC name of N-[1-[3-(4-methoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]-4-methyl-N-(3-methylbutyl)-3-nitrobenzamide (CID 42716929) is N-[1-[3-(4-methoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]-4-methyl-N-(3-methylbutyl)-3-nitrobenzamide.

What is the SMILES notation for N-[1-[3-(4-methoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]-4-methyl-N-(3-methylbutyl)-3-nitrobenzamide?

The canonical SMILES for N-[1-[3-(4-methoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]-4-methyl-N-(3-methylbutyl)-3-nitrobenzamide is COc1ccc(-n2c(C(C)N(CCC(C)C)C(=O)c3ccc(C)c([N+](=O)[O-])c3)nc3ccccc3c2=O)cc1.

What is the InChIKey of N-[1-[3-(4-methoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]-4-methyl-N-(3-methylbutyl)-3-nitrobenzamide?

The InChIKey is GSNVCVLWFYGMMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32N4O5/c1-19(2)16-17-32(29(35)22-11-10-20(3)27(18-22)34(37)38)21(4)28-31-26-9-7-6-8-25(26)30(36)33(28)23-12-14-24(39-5)15-13-23/h6-15,18-19,21H,16-17H2,1-5H3.

What are the key properties of N-[1-[3-(4-methoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]-4-methyl-N-(3-methylbutyl)-3-nitrobenzamide?

N-[1-[3-(4-methoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]-4-methyl-N-(3-methylbutyl)-3-nitrobenzamide has a molecular weight of 528.61 g/mol, XLogP of 5.86, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-[3-(4-methoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]-4-methyl-N-(3-methylbutyl)-3-nitrobenzamide is sourced from PubChem (CID 42716929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).