N-cyclopropyl-3-[6-[4-(3,3-dimethylbutanoyl)piperazin-1-yl]-4-oxoquinazolin-3-yl]-4-methylbenzamide

C29H35N5O3 — CID 66918991

About N-cyclopropyl-3-[6-[4-(3,3-dimethylbutanoyl)piperazin-1-yl]-4-oxoquinazolin-3-yl]-4-methylbenzamide

N-cyclopropyl-3-[6-[4-(3,3-dimethylbutanoyl)piperazin-1-yl]-4-oxoquinazolin-3-yl]-4-methylbenzamide (PubChem CID 66918991) has the molecular formula C29H35N5O3 and a molecular weight of 501.63 g/mol. Its IUPAC name is N-cyclopropyl-3-[6-[4-(3,3-dimethylbutanoyl)piperazin-1-yl]-4-oxoquinazolin-3-yl]-4-methylbenzamide.

Molecular Properties

• Compound Name: N-cyclopropyl-3-[6-[4-(3,3-dimethylbutanoyl)piperazin-1-yl]-4-oxoquinazolin-3-yl]-4-methylbenzamide
• PubChem CID: 66918991
• Molecular Formula: C29H35N5O3
• Molecular Weight: 501.63 g/mol
• Exact Mass: 501.27
• IUPAC Name: N-cyclopropyl-3-[6-[4-(3,3-dimethylbutanoyl)piperazin-1-yl]-4-oxoquinazolin-3-yl]-4-methylbenzamide
• SMILES: Cc1ccc(C(=O)NC2CC2)cc1-n1cnc2ccc(N3CCN(C(=O)CC(C)(C)C)CC3)cc2c1=O
• InChI: InChI=1S/C29H35N5O3/c1-19-5-6-20(27(36)31-21-7-8-21)15-25(19)34-18-30-24-10-9-22(16-23(24)28(34)37)32-11-13-33(14-12-32)26(35)17-29(2,3)4/h5-6,9-10,15-16,18,21H,7-8,11-14,17H2,1-4H3,(H,31,36)
• InChIKey: VEMDQHGZHDDYDQ-UHFFFAOYSA-N
• XLogP: 3.67
• TPSA: 87.54 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	501.63
LogP ≤ 5	3.67
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-cyclopropyl-3-[6-[4-(3,3-dimethylbutanoyl)piperazin-1-yl]-4-oxoquinazolin-3-yl]-4-methylbenzamide?

The IUPAC name of N-cyclopropyl-3-[6-[4-(3,3-dimethylbutanoyl)piperazin-1-yl]-4-oxoquinazolin-3-yl]-4-methylbenzamide (CID 66918991) is N-cyclopropyl-3-[6-[4-(3,3-dimethylbutanoyl)piperazin-1-yl]-4-oxoquinazolin-3-yl]-4-methylbenzamide.

What is the SMILES notation for N-cyclopropyl-3-[6-[4-(3,3-dimethylbutanoyl)piperazin-1-yl]-4-oxoquinazolin-3-yl]-4-methylbenzamide?

The canonical SMILES for N-cyclopropyl-3-[6-[4-(3,3-dimethylbutanoyl)piperazin-1-yl]-4-oxoquinazolin-3-yl]-4-methylbenzamide is Cc1ccc(C(=O)NC2CC2)cc1-n1cnc2ccc(N3CCN(C(=O)CC(C)(C)C)CC3)cc2c1=O.

What is the InChIKey of N-cyclopropyl-3-[6-[4-(3,3-dimethylbutanoyl)piperazin-1-yl]-4-oxoquinazolin-3-yl]-4-methylbenzamide?

The InChIKey is VEMDQHGZHDDYDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H35N5O3/c1-19-5-6-20(27(36)31-21-7-8-21)15-25(19)34-18-30-24-10-9-22(16-23(24)28(34)37)32-11-13-33(14-12-32)26(35)17-29(2,3)4/h5-6,9-10,15-16,18,21H,7-8,11-14,17H2,1-4H3,(H,31,36).

What are the key properties of N-cyclopropyl-3-[6-[4-(3,3-dimethylbutanoyl)piperazin-1-yl]-4-oxoquinazolin-3-yl]-4-methylbenzamide?

N-cyclopropyl-3-[6-[4-(3,3-dimethylbutanoyl)piperazin-1-yl]-4-oxoquinazolin-3-yl]-4-methylbenzamide has a molecular weight of 501.63 g/mol, XLogP of 3.67, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-cyclopropyl-3-[6-[4-(3,3-dimethylbutanoyl)piperazin-1-yl]-4-oxoquinazolin-3-yl]-4-methylbenzamide is sourced from PubChem (CID 66918991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).