3-[2,4-dioxo-1-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-4aH-quinazolin-1-ium-3-yl]-N-(furan-2-ylmethyl)propanamide

C28H30N5O5+ — CID 156592744

About 3-[2,4-dioxo-1-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-4aH-quinazolin-1-ium-3-yl]-N-(furan-2-ylmethyl)propanamide

3-[2,4-dioxo-1-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-4aH-quinazolin-1-ium-3-yl]-N-(furan-2-ylmethyl)propanamide (PubChem CID 156592744) has the molecular formula C28H30N5O5+ and a molecular weight of 516.58 g/mol. Its IUPAC name is 3-[2,4-dioxo-1-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-4aH-quinazolin-1-ium-3-yl]-N-(furan-2-ylmethyl)propanamide.

Molecular Properties

• Compound Name: 3-[2,4-dioxo-1-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-4aH-quinazolin-1-ium-3-yl]-N-(furan-2-ylmethyl)propanamide
• PubChem CID: 156592744
• Molecular Formula: C28H30N5O5+
• Molecular Weight: 516.58 g/mol
• Exact Mass: 516.22
• IUPAC Name: 3-[2,4-dioxo-1-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-4aH-quinazolin-1-ium-3-yl]-N-(furan-2-ylmethyl)propanamide
• SMILES: O=C(CCN1C(=O)C2C=CC=CC2=[N+](CC(=O)N2CCN(c3ccccc3)CC2)C1=O)NCc1ccco1
• InChI: InChI=1S/C28H29N5O5/c34-25(29-19-22-9-6-18-38-22)12-13-32-27(36)23-10-4-5-11-24(23)33(28(32)37)20-26(35)31-16-14-30(15-17-31)21-7-2-1-3-8-21/h1-11,18,23H,12-17,19-20H2/p+1
• InChIKey: HBAIQMZBHVVNFM-UHFFFAOYSA-O
• XLogP: 1.79
• TPSA: 106.18 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	516.58
LogP ≤ 5	1.79
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[2,4-dioxo-1-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-4aH-quinazolin-1-ium-3-yl]-N-(furan-2-ylmethyl)propanamide?

The IUPAC name of 3-[2,4-dioxo-1-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-4aH-quinazolin-1-ium-3-yl]-N-(furan-2-ylmethyl)propanamide (CID 156592744) is 3-[2,4-dioxo-1-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-4aH-quinazolin-1-ium-3-yl]-N-(furan-2-ylmethyl)propanamide.

What is the SMILES notation for 3-[2,4-dioxo-1-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-4aH-quinazolin-1-ium-3-yl]-N-(furan-2-ylmethyl)propanamide?

The canonical SMILES for 3-[2,4-dioxo-1-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-4aH-quinazolin-1-ium-3-yl]-N-(furan-2-ylmethyl)propanamide is O=C(CCN1C(=O)C2C=CC=CC2=[N+](CC(=O)N2CCN(c3ccccc3)CC2)C1=O)NCc1ccco1.

What is the InChIKey of 3-[2,4-dioxo-1-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-4aH-quinazolin-1-ium-3-yl]-N-(furan-2-ylmethyl)propanamide?

The InChIKey is HBAIQMZBHVVNFM-UHFFFAOYSA-O. The full InChI is InChI=1S/C28H29N5O5/c34-25(29-19-22-9-6-18-38-22)12-13-32-27(36)23-10-4-5-11-24(23)33(28(32)37)20-26(35)31-16-14-30(15-17-31)21-7-2-1-3-8-21/h1-11,18,23H,12-17,19-20H2/p+1.

What are the key properties of 3-[2,4-dioxo-1-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-4aH-quinazolin-1-ium-3-yl]-N-(furan-2-ylmethyl)propanamide?

3-[2,4-dioxo-1-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-4aH-quinazolin-1-ium-3-yl]-N-(furan-2-ylmethyl)propanamide has a molecular weight of 516.58 g/mol, XLogP of 1.79, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2,4-dioxo-1-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-4aH-quinazolin-1-ium-3-yl]-N-(furan-2-ylmethyl)propanamide is sourced from PubChem (CID 156592744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).