4-[[7-chloro-3-methyl-4-oxo-2-(piperidin-1-ylmethyl)quinazolin-6-yl]methyl-prop-2-ynylamino]-N-[3-(1,2,4-triazol-1-yl)propyl]benzamide

C31H35ClN8O2 — CID 10962985

About 4-[[7-chloro-3-methyl-4-oxo-2-(piperidin-1-ylmethyl)quinazolin-6-yl]methyl-prop-2-ynylamino]-N-[3-(1,2,4-triazol-1-yl)propyl]benzamide

4-[[7-chloro-3-methyl-4-oxo-2-(piperidin-1-ylmethyl)quinazolin-6-yl]methyl-prop-2-ynylamino]-N-[3-(1,2,4-triazol-1-yl)propyl]benzamide (PubChem CID 10962985) has the molecular formula C31H35ClN8O2 and a molecular weight of 587.13 g/mol. Its IUPAC name is 4-[[7-chloro-3-methyl-4-oxo-2-(piperidin-1-ylmethyl)quinazolin-6-yl]methyl-prop-2-ynylamino]-N-[3-(1,2,4-triazol-1-yl)propyl]benzamide.

Molecular Properties

• Compound Name: 4-[[7-chloro-3-methyl-4-oxo-2-(piperidin-1-ylmethyl)quinazolin-6-yl]methyl-prop-2-ynylamino]-N-[3-(1,2,4-triazol-1-yl)propyl]benzamide
• PubChem CID: 10962985
• Molecular Formula: C31H35ClN8O2
• Molecular Weight: 587.13 g/mol
• Exact Mass: 586.26
• IUPAC Name: 4-[[7-chloro-3-methyl-4-oxo-2-(piperidin-1-ylmethyl)quinazolin-6-yl]methyl-prop-2-ynylamino]-N-[3-(1,2,4-triazol-1-yl)propyl]benzamide
• SMILES: C#CCN(Cc1cc2c(=O)n(C)c(CN3CCCCC3)nc2cc1Cl)c1ccc(C(=O)NCCCn2cncn2)cc1
• InChI: InChI=1S/C31H35ClN8O2/c1-3-13-39(25-10-8-23(9-11-25)30(41)34-12-7-16-40-22-33-21-35-40)19-24-17-26-28(18-27(24)32)36-29(37(2)31(26)42)20-38-14-5-4-6-15-38/h1,8-11,17-18,21-22H,4-7,12-16,19-20H2,2H3,(H,34,41)
• InChIKey: HVSXTJDHNJPKFN-UHFFFAOYSA-N
• XLogP: 3.62
• TPSA: 101.18 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	587.13
LogP ≤ 5	3.62
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[[7-chloro-3-methyl-4-oxo-2-(piperidin-1-ylmethyl)quinazolin-6-yl]methyl-prop-2-ynylamino]-N-[3-(1,2,4-triazol-1-yl)propyl]benzamide?

The IUPAC name of 4-[[7-chloro-3-methyl-4-oxo-2-(piperidin-1-ylmethyl)quinazolin-6-yl]methyl-prop-2-ynylamino]-N-[3-(1,2,4-triazol-1-yl)propyl]benzamide (CID 10962985) is 4-[[7-chloro-3-methyl-4-oxo-2-(piperidin-1-ylmethyl)quinazolin-6-yl]methyl-prop-2-ynylamino]-N-[3-(1,2,4-triazol-1-yl)propyl]benzamide.

What is the SMILES notation for 4-[[7-chloro-3-methyl-4-oxo-2-(piperidin-1-ylmethyl)quinazolin-6-yl]methyl-prop-2-ynylamino]-N-[3-(1,2,4-triazol-1-yl)propyl]benzamide?

The canonical SMILES for 4-[[7-chloro-3-methyl-4-oxo-2-(piperidin-1-ylmethyl)quinazolin-6-yl]methyl-prop-2-ynylamino]-N-[3-(1,2,4-triazol-1-yl)propyl]benzamide is C#CCN(Cc1cc2c(=O)n(C)c(CN3CCCCC3)nc2cc1Cl)c1ccc(C(=O)NCCCn2cncn2)cc1.

What is the InChIKey of 4-[[7-chloro-3-methyl-4-oxo-2-(piperidin-1-ylmethyl)quinazolin-6-yl]methyl-prop-2-ynylamino]-N-[3-(1,2,4-triazol-1-yl)propyl]benzamide?

The InChIKey is HVSXTJDHNJPKFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H35ClN8O2/c1-3-13-39(25-10-8-23(9-11-25)30(41)34-12-7-16-40-22-33-21-35-40)19-24-17-26-28(18-27(24)32)36-29(37(2)31(26)42)20-38-14-5-4-6-15-38/h1,8-11,17-18,21-22H,4-7,12-16,19-20H2,2H3,(H,34,41).

What are the key properties of 4-[[7-chloro-3-methyl-4-oxo-2-(piperidin-1-ylmethyl)quinazolin-6-yl]methyl-prop-2-ynylamino]-N-[3-(1,2,4-triazol-1-yl)propyl]benzamide?

4-[[7-chloro-3-methyl-4-oxo-2-(piperidin-1-ylmethyl)quinazolin-6-yl]methyl-prop-2-ynylamino]-N-[3-(1,2,4-triazol-1-yl)propyl]benzamide has a molecular weight of 587.13 g/mol, XLogP of 3.62, 11 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[7-chloro-3-methyl-4-oxo-2-(piperidin-1-ylmethyl)quinazolin-6-yl]methyl-prop-2-ynylamino]-N-[3-(1,2,4-triazol-1-yl)propyl]benzamide is sourced from PubChem (CID 10962985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).