4-[[7-chloro-2-[(4-hydroxypiperidin-1-yl)methyl]-3-methyl-4-oxoquinazolin-6-yl]methyl-prop-2-ynylamino]-N-(pyridin-3-ylmethyl)benzamide

C32H33ClN6O3 — CID 10918968

About 4-[[7-chloro-2-[(4-hydroxypiperidin-1-yl)methyl]-3-methyl-4-oxoquinazolin-6-yl]methyl-prop-2-ynylamino]-N-(pyridin-3-ylmethyl)benzamide

4-[[7-chloro-2-[(4-hydroxypiperidin-1-yl)methyl]-3-methyl-4-oxoquinazolin-6-yl]methyl-prop-2-ynylamino]-N-(pyridin-3-ylmethyl)benzamide (PubChem CID 10918968) has the molecular formula C32H33ClN6O3 and a molecular weight of 585.11 g/mol. Its IUPAC name is 4-[[7-chloro-2-[(4-hydroxypiperidin-1-yl)methyl]-3-methyl-4-oxoquinazolin-6-yl]methyl-prop-2-ynylamino]-N-(pyridin-3-ylmethyl)benzamide.

Molecular Properties

• Compound Name: 4-[[7-chloro-2-[(4-hydroxypiperidin-1-yl)methyl]-3-methyl-4-oxoquinazolin-6-yl]methyl-prop-2-ynylamino]-N-(pyridin-3-ylmethyl)benzamide
• PubChem CID: 10918968
• Molecular Formula: C32H33ClN6O3
• Molecular Weight: 585.11 g/mol
• Exact Mass: 584.23
• IUPAC Name: 4-[[7-chloro-2-[(4-hydroxypiperidin-1-yl)methyl]-3-methyl-4-oxoquinazolin-6-yl]methyl-prop-2-ynylamino]-N-(pyridin-3-ylmethyl)benzamide
• SMILES: C#CCN(Cc1cc2c(=O)n(C)c(CN3CCC(O)CC3)nc2cc1Cl)c1ccc(C(=O)NCc2cccnc2)cc1
• InChI: InChI=1S/C32H33ClN6O3/c1-3-13-39(25-8-6-23(7-9-25)31(41)35-19-22-5-4-12-34-18-22)20-24-16-27-29(17-28(24)33)36-30(37(2)32(27)42)21-38-14-10-26(40)11-15-38/h1,4-9,12,16-18,26,40H,10-11,13-15,19-21H2,2H3,(H,35,41)
• InChIKey: PFKZEWMJZIFXKQ-UHFFFAOYSA-N
• XLogP: 3.51
• TPSA: 103.59 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	585.11
LogP ≤ 5	3.51
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[[7-chloro-2-[(4-hydroxypiperidin-1-yl)methyl]-3-methyl-4-oxoquinazolin-6-yl]methyl-prop-2-ynylamino]-N-(pyridin-3-ylmethyl)benzamide?

The IUPAC name of 4-[[7-chloro-2-[(4-hydroxypiperidin-1-yl)methyl]-3-methyl-4-oxoquinazolin-6-yl]methyl-prop-2-ynylamino]-N-(pyridin-3-ylmethyl)benzamide (CID 10918968) is 4-[[7-chloro-2-[(4-hydroxypiperidin-1-yl)methyl]-3-methyl-4-oxoquinazolin-6-yl]methyl-prop-2-ynylamino]-N-(pyridin-3-ylmethyl)benzamide.

What is the SMILES notation for 4-[[7-chloro-2-[(4-hydroxypiperidin-1-yl)methyl]-3-methyl-4-oxoquinazolin-6-yl]methyl-prop-2-ynylamino]-N-(pyridin-3-ylmethyl)benzamide?

The canonical SMILES for 4-[[7-chloro-2-[(4-hydroxypiperidin-1-yl)methyl]-3-methyl-4-oxoquinazolin-6-yl]methyl-prop-2-ynylamino]-N-(pyridin-3-ylmethyl)benzamide is C#CCN(Cc1cc2c(=O)n(C)c(CN3CCC(O)CC3)nc2cc1Cl)c1ccc(C(=O)NCc2cccnc2)cc1.

What is the InChIKey of 4-[[7-chloro-2-[(4-hydroxypiperidin-1-yl)methyl]-3-methyl-4-oxoquinazolin-6-yl]methyl-prop-2-ynylamino]-N-(pyridin-3-ylmethyl)benzamide?

The InChIKey is PFKZEWMJZIFXKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H33ClN6O3/c1-3-13-39(25-8-6-23(7-9-25)31(41)35-19-22-5-4-12-34-18-22)20-24-16-27-29(17-28(24)33)36-30(37(2)32(27)42)21-38-14-10-26(40)11-15-38/h1,4-9,12,16-18,26,40H,10-11,13-15,19-21H2,2H3,(H,35,41).

What are the key properties of 4-[[7-chloro-2-[(4-hydroxypiperidin-1-yl)methyl]-3-methyl-4-oxoquinazolin-6-yl]methyl-prop-2-ynylamino]-N-(pyridin-3-ylmethyl)benzamide?

4-[[7-chloro-2-[(4-hydroxypiperidin-1-yl)methyl]-3-methyl-4-oxoquinazolin-6-yl]methyl-prop-2-ynylamino]-N-(pyridin-3-ylmethyl)benzamide has a molecular weight of 585.11 g/mol, XLogP of 3.51, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[7-chloro-2-[(4-hydroxypiperidin-1-yl)methyl]-3-methyl-4-oxoquinazolin-6-yl]methyl-prop-2-ynylamino]-N-(pyridin-3-ylmethyl)benzamide is sourced from PubChem (CID 10918968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).