3-[5-[3-[4-(azepan-1-ylmethyl)phenyl]prop-1-ynyl]-2-methyl-4-oxoquinazolin-3-yl]piperidine-2,6-dione

C30H32N4O3 — CID 162729005

About 3-[5-[3-[4-(azepan-1-ylmethyl)phenyl]prop-1-ynyl]-2-methyl-4-oxoquinazolin-3-yl]piperidine-2,6-dione

3-[5-[3-[4-(azepan-1-ylmethyl)phenyl]prop-1-ynyl]-2-methyl-4-oxoquinazolin-3-yl]piperidine-2,6-dione (PubChem CID 162729005) has the molecular formula C30H32N4O3 and a molecular weight of 496.61 g/mol. Its IUPAC name is 3-[5-[3-[4-(azepan-1-ylmethyl)phenyl]prop-1-ynyl]-2-methyl-4-oxoquinazolin-3-yl]piperidine-2,6-dione.

Molecular Properties

• Compound Name: 3-[5-[3-[4-(azepan-1-ylmethyl)phenyl]prop-1-ynyl]-2-methyl-4-oxoquinazolin-3-yl]piperidine-2,6-dione
• PubChem CID: 162729005
• Molecular Formula: C30H32N4O3
• Molecular Weight: 496.61 g/mol
• Exact Mass: 496.25
• IUPAC Name: 3-[5-[3-[4-(azepan-1-ylmethyl)phenyl]prop-1-ynyl]-2-methyl-4-oxoquinazolin-3-yl]piperidine-2,6-dione
• SMILES: Cc1nc2cccc(C#CCc3ccc(CN4CCCCCC4)cc3)c2c(=O)n1C1CCC(=O)NC1=O
• InChI: InChI=1S/C30H32N4O3/c1-21-31-25-11-7-10-24(28(25)30(37)34(21)26-16-17-27(35)32-29(26)36)9-6-8-22-12-14-23(15-13-22)20-33-18-4-2-3-5-19-33/h7,10-15,26H,2-5,8,16-20H2,1H3,(H,32,35,36)
• InChIKey: DNSWZUBXVUXNJO-UHFFFAOYSA-N
• XLogP: 3.65
• TPSA: 84.30 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	496.61
LogP ≤ 5	3.65
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[5-[3-[4-(azepan-1-ylmethyl)phenyl]prop-1-ynyl]-2-methyl-4-oxoquinazolin-3-yl]piperidine-2,6-dione?

The IUPAC name of 3-[5-[3-[4-(azepan-1-ylmethyl)phenyl]prop-1-ynyl]-2-methyl-4-oxoquinazolin-3-yl]piperidine-2,6-dione (CID 162729005) is 3-[5-[3-[4-(azepan-1-ylmethyl)phenyl]prop-1-ynyl]-2-methyl-4-oxoquinazolin-3-yl]piperidine-2,6-dione.

What is the SMILES notation for 3-[5-[3-[4-(azepan-1-ylmethyl)phenyl]prop-1-ynyl]-2-methyl-4-oxoquinazolin-3-yl]piperidine-2,6-dione?

The canonical SMILES for 3-[5-[3-[4-(azepan-1-ylmethyl)phenyl]prop-1-ynyl]-2-methyl-4-oxoquinazolin-3-yl]piperidine-2,6-dione is Cc1nc2cccc(C#CCc3ccc(CN4CCCCCC4)cc3)c2c(=O)n1C1CCC(=O)NC1=O.

What is the InChIKey of 3-[5-[3-[4-(azepan-1-ylmethyl)phenyl]prop-1-ynyl]-2-methyl-4-oxoquinazolin-3-yl]piperidine-2,6-dione?

The InChIKey is DNSWZUBXVUXNJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32N4O3/c1-21-31-25-11-7-10-24(28(25)30(37)34(21)26-16-17-27(35)32-29(26)36)9-6-8-22-12-14-23(15-13-22)20-33-18-4-2-3-5-19-33/h7,10-15,26H,2-5,8,16-20H2,1H3,(H,32,35,36).

What are the key properties of 3-[5-[3-[4-(azepan-1-ylmethyl)phenyl]prop-1-ynyl]-2-methyl-4-oxoquinazolin-3-yl]piperidine-2,6-dione?

3-[5-[3-[4-(azepan-1-ylmethyl)phenyl]prop-1-ynyl]-2-methyl-4-oxoquinazolin-3-yl]piperidine-2,6-dione has a molecular weight of 496.61 g/mol, XLogP of 3.65, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[5-[3-[4-(azepan-1-ylmethyl)phenyl]prop-1-ynyl]-2-methyl-4-oxoquinazolin-3-yl]piperidine-2,6-dione is sourced from PubChem (CID 162729005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).