2-[2-[3-[2-(3,4-dimethoxyphenyl)ethyl]-4-oxoquinazolin-2-yl]ethyl]-4-propan-2-yloxyisoindole-1,3-dione

C31H31N3O6 — CID 177159194

About 2-[2-[3-[2-(3,4-dimethoxyphenyl)ethyl]-4-oxoquinazolin-2-yl]ethyl]-4-propan-2-yloxyisoindole-1,3-dione

2-[2-[3-[2-(3,4-dimethoxyphenyl)ethyl]-4-oxoquinazolin-2-yl]ethyl]-4-propan-2-yloxyisoindole-1,3-dione (PubChem CID 177159194) has the molecular formula C31H31N3O6 and a molecular weight of 541.60 g/mol. Its IUPAC name is 2-[2-[3-[2-(3,4-dimethoxyphenyl)ethyl]-4-oxoquinazolin-2-yl]ethyl]-4-propan-2-yloxyisoindole-1,3-dione.

Molecular Properties

• Compound Name: 2-[2-[3-[2-(3,4-dimethoxyphenyl)ethyl]-4-oxoquinazolin-2-yl]ethyl]-4-propan-2-yloxyisoindole-1,3-dione
• PubChem CID: 177159194
• Molecular Formula: C31H31N3O6
• Molecular Weight: 541.60 g/mol
• Exact Mass: 541.22
• IUPAC Name: 2-[2-[3-[2-(3,4-dimethoxyphenyl)ethyl]-4-oxoquinazolin-2-yl]ethyl]-4-propan-2-yloxyisoindole-1,3-dione
• SMILES: COc1ccc(CCn2c(CCN3C(=O)c4cccc(OC(C)C)c4C3=O)nc3ccccc3c2=O)cc1OC
• InChI: InChI=1S/C31H31N3O6/c1-19(2)40-25-11-7-9-22-28(25)31(37)34(30(22)36)17-15-27-32-23-10-6-5-8-21(23)29(35)33(27)16-14-20-12-13-24(38-3)26(18-20)39-4/h5-13,18-19H,14-17H2,1-4H3
• InChIKey: AVVZRTQTDQWRHM-UHFFFAOYSA-N
• XLogP: 4.28
• TPSA: 99.96 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	541.60
LogP ≤ 5	4.28
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[2-[3-[2-(3,4-dimethoxyphenyl)ethyl]-4-oxoquinazolin-2-yl]ethyl]-4-propan-2-yloxyisoindole-1,3-dione?

The IUPAC name of 2-[2-[3-[2-(3,4-dimethoxyphenyl)ethyl]-4-oxoquinazolin-2-yl]ethyl]-4-propan-2-yloxyisoindole-1,3-dione (CID 177159194) is 2-[2-[3-[2-(3,4-dimethoxyphenyl)ethyl]-4-oxoquinazolin-2-yl]ethyl]-4-propan-2-yloxyisoindole-1,3-dione.

What is the SMILES notation for 2-[2-[3-[2-(3,4-dimethoxyphenyl)ethyl]-4-oxoquinazolin-2-yl]ethyl]-4-propan-2-yloxyisoindole-1,3-dione?

The canonical SMILES for 2-[2-[3-[2-(3,4-dimethoxyphenyl)ethyl]-4-oxoquinazolin-2-yl]ethyl]-4-propan-2-yloxyisoindole-1,3-dione is COc1ccc(CCn2c(CCN3C(=O)c4cccc(OC(C)C)c4C3=O)nc3ccccc3c2=O)cc1OC.

What is the InChIKey of 2-[2-[3-[2-(3,4-dimethoxyphenyl)ethyl]-4-oxoquinazolin-2-yl]ethyl]-4-propan-2-yloxyisoindole-1,3-dione?

The InChIKey is AVVZRTQTDQWRHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H31N3O6/c1-19(2)40-25-11-7-9-22-28(25)31(37)34(30(22)36)17-15-27-32-23-10-6-5-8-21(23)29(35)33(27)16-14-20-12-13-24(38-3)26(18-20)39-4/h5-13,18-19H,14-17H2,1-4H3.

What are the key properties of 2-[2-[3-[2-(3,4-dimethoxyphenyl)ethyl]-4-oxoquinazolin-2-yl]ethyl]-4-propan-2-yloxyisoindole-1,3-dione?

2-[2-[3-[2-(3,4-dimethoxyphenyl)ethyl]-4-oxoquinazolin-2-yl]ethyl]-4-propan-2-yloxyisoindole-1,3-dione has a molecular weight of 541.60 g/mol, XLogP of 4.28, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[3-[2-(3,4-dimethoxyphenyl)ethyl]-4-oxoquinazolin-2-yl]ethyl]-4-propan-2-yloxyisoindole-1,3-dione is sourced from PubChem (CID 177159194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).