2-[3-[3-[2-(3,4-diethoxyphenyl)ethyl]-4-oxoquinazolin-2-yl]propyl]isoindole-1,3-dione;hydrochloride

C31H32ClN3O5 — CID 163328708

About 2-[3-[3-[2-(3,4-diethoxyphenyl)ethyl]-4-oxoquinazolin-2-yl]propyl]isoindole-1,3-dione;hydrochloride

2-[3-[3-[2-(3,4-diethoxyphenyl)ethyl]-4-oxoquinazolin-2-yl]propyl]isoindole-1,3-dione;hydrochloride (PubChem CID 163328708) has the molecular formula C31H32ClN3O5 and a molecular weight of 562.07 g/mol. Its IUPAC name is 2-[3-[3-[2-(3,4-diethoxyphenyl)ethyl]-4-oxoquinazolin-2-yl]propyl]isoindole-1,3-dione;hydrochloride.

Molecular Properties

• Compound Name: 2-[3-[3-[2-(3,4-diethoxyphenyl)ethyl]-4-oxoquinazolin-2-yl]propyl]isoindole-1,3-dione;hydrochloride
• PubChem CID: 163328708
• Molecular Formula: C31H32ClN3O5
• Molecular Weight: 562.07 g/mol
• Exact Mass: 561.20
• IUPAC Name: 2-[3-[3-[2-(3,4-diethoxyphenyl)ethyl]-4-oxoquinazolin-2-yl]propyl]isoindole-1,3-dione;hydrochloride
• SMILES: CCOc1ccc(CCn2c(CCCN3C(=O)c4ccccc4C3=O)nc3ccccc3c2=O)cc1OCC.Cl
• InChI: InChI=1S/C31H31N3O5.ClH/c1-3-38-26-16-15-21(20-27(26)39-4-2)17-19-33-28(32-25-13-8-7-12-24(25)31(33)37)14-9-18-34-29(35)22-10-5-6-11-23(22)30(34)36;/h5-8,10-13,15-16,20H,3-4,9,14,17-19H2,1-2H3;1H
• InChIKey: WCWFCJVHTZWXJD-UHFFFAOYSA-N
• XLogP: 5.09
• TPSA: 90.73 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	562.07
LogP ≤ 5	5.09
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[3-[3-[2-(3,4-diethoxyphenyl)ethyl]-4-oxoquinazolin-2-yl]propyl]isoindole-1,3-dione;hydrochloride?

The IUPAC name of 2-[3-[3-[2-(3,4-diethoxyphenyl)ethyl]-4-oxoquinazolin-2-yl]propyl]isoindole-1,3-dione;hydrochloride (CID 163328708) is 2-[3-[3-[2-(3,4-diethoxyphenyl)ethyl]-4-oxoquinazolin-2-yl]propyl]isoindole-1,3-dione;hydrochloride.

What is the SMILES notation for 2-[3-[3-[2-(3,4-diethoxyphenyl)ethyl]-4-oxoquinazolin-2-yl]propyl]isoindole-1,3-dione;hydrochloride?

The canonical SMILES for 2-[3-[3-[2-(3,4-diethoxyphenyl)ethyl]-4-oxoquinazolin-2-yl]propyl]isoindole-1,3-dione;hydrochloride is CCOc1ccc(CCn2c(CCCN3C(=O)c4ccccc4C3=O)nc3ccccc3c2=O)cc1OCC.Cl.

What is the InChIKey of 2-[3-[3-[2-(3,4-diethoxyphenyl)ethyl]-4-oxoquinazolin-2-yl]propyl]isoindole-1,3-dione;hydrochloride?

The InChIKey is WCWFCJVHTZWXJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H31N3O5.ClH/c1-3-38-26-16-15-21(20-27(26)39-4-2)17-19-33-28(32-25-13-8-7-12-24(25)31(33)37)14-9-18-34-29(35)22-10-5-6-11-23(22)30(34)36;/h5-8,10-13,15-16,20H,3-4,9,14,17-19H2,1-2H3;1H.

What are the key properties of 2-[3-[3-[2-(3,4-diethoxyphenyl)ethyl]-4-oxoquinazolin-2-yl]propyl]isoindole-1,3-dione;hydrochloride?

2-[3-[3-[2-(3,4-diethoxyphenyl)ethyl]-4-oxoquinazolin-2-yl]propyl]isoindole-1,3-dione;hydrochloride has a molecular weight of 562.07 g/mol, XLogP of 5.09, 11 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[3-[2-(3,4-diethoxyphenyl)ethyl]-4-oxoquinazolin-2-yl]propyl]isoindole-1,3-dione;hydrochloride is sourced from PubChem (CID 163328708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).