2-[2-[4-oxo-3-[2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]ethyl]quinazolin-2-yl]ethyl]isoindole-1,3-dione

C32H32N4O4 — CID 177159055

About 2-[2-[4-oxo-3-[2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]ethyl]quinazolin-2-yl]ethyl]isoindole-1,3-dione

2-[2-[4-oxo-3-[2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]ethyl]quinazolin-2-yl]ethyl]isoindole-1,3-dione (PubChem CID 177159055) has the molecular formula C32H32N4O4 and a molecular weight of 536.63 g/mol. Its IUPAC name is 2-[2-[4-oxo-3-[2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]ethyl]quinazolin-2-yl]ethyl]isoindole-1,3-dione.

Molecular Properties

• Compound Name: 2-[2-[4-oxo-3-[2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]ethyl]quinazolin-2-yl]ethyl]isoindole-1,3-dione
• PubChem CID: 177159055
• Molecular Formula: C32H32N4O4
• Molecular Weight: 536.63 g/mol
• Exact Mass: 536.24
• IUPAC Name: 2-[2-[4-oxo-3-[2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]ethyl]quinazolin-2-yl]ethyl]isoindole-1,3-dione
• SMILES: O=C1c2ccccc2C(=O)N1CCc1nc2ccccc2c(=O)n1CCc1ccc(OCCN2CCCC2)cc1
• InChI: InChI=1S/C32H32N4O4/c37-30-25-7-1-2-8-26(25)31(38)36(30)20-16-29-33-28-10-4-3-9-27(28)32(39)35(29)19-15-23-11-13-24(14-12-23)40-22-21-34-17-5-6-18-34/h1-4,7-14H,5-6,15-22H2
• InChIKey: JNFJVNCDCHGOIZ-UHFFFAOYSA-N
• XLogP: 3.95
• TPSA: 84.74 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	536.63
LogP ≤ 5	3.95
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-[2-[4-oxo-3-[2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]ethyl]quinazolin-2-yl]ethyl]isoindole-1,3-dione?

The IUPAC name of 2-[2-[4-oxo-3-[2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]ethyl]quinazolin-2-yl]ethyl]isoindole-1,3-dione (CID 177159055) is 2-[2-[4-oxo-3-[2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]ethyl]quinazolin-2-yl]ethyl]isoindole-1,3-dione.

What is the SMILES notation for 2-[2-[4-oxo-3-[2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]ethyl]quinazolin-2-yl]ethyl]isoindole-1,3-dione?

The canonical SMILES for 2-[2-[4-oxo-3-[2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]ethyl]quinazolin-2-yl]ethyl]isoindole-1,3-dione is O=C1c2ccccc2C(=O)N1CCc1nc2ccccc2c(=O)n1CCc1ccc(OCCN2CCCC2)cc1.

What is the InChIKey of 2-[2-[4-oxo-3-[2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]ethyl]quinazolin-2-yl]ethyl]isoindole-1,3-dione?

The InChIKey is JNFJVNCDCHGOIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H32N4O4/c37-30-25-7-1-2-8-26(25)31(38)36(30)20-16-29-33-28-10-4-3-9-27(28)32(39)35(29)19-15-23-11-13-24(14-12-23)40-22-21-34-17-5-6-18-34/h1-4,7-14H,5-6,15-22H2.

What are the key properties of 2-[2-[4-oxo-3-[2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]ethyl]quinazolin-2-yl]ethyl]isoindole-1,3-dione?

2-[2-[4-oxo-3-[2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]ethyl]quinazolin-2-yl]ethyl]isoindole-1,3-dione has a molecular weight of 536.63 g/mol, XLogP of 3.95, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[4-oxo-3-[2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]ethyl]quinazolin-2-yl]ethyl]isoindole-1,3-dione is sourced from PubChem (CID 177159055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).