2-[3-[3-(3-imidazol-1-ylpropyl)-4-oxoquinazolin-2-yl]propyl]isoindole-1,3-dione

C25H23N5O3 — CID 644964

IUPAC2-[3-[3-(3-imidazol-1-ylpropyl)-4-oxoquinazolin-2-yl]propyl]isoindole-1,3-dione
SMILESO=C1c2ccccc2C(=O)N1CCCc1nc2ccccc2c(=O)n1CCCn1ccnc1
InChIInChI=1S/C25H23N5O3/c31-23-18-7-1-2-8-19(18)24(32)30(23)14-5-11-22-27-21-10-4-3-9-20(21)25(33)29(22)15-6-13-28-16-12-26-17-28/h1-4,7-10,12,16-17H,5-6,11,13-15H2
InChIKeyYBNRLCUXQBXSJX-UHFFFAOYSA-N
MW441.49 g/mol
LogP2.91
Rot. Bonds8

About 2-[3-[3-(3-imidazol-1-ylpropyl)-4-oxoquinazolin-2-yl]propyl]isoindole-1,3-dione

2-[3-[3-(3-imidazol-1-ylpropyl)-4-oxoquinazolin-2-yl]propyl]isoindole-1,3-dione (PubChem CID 644964) has the molecular formula C25H23N5O3 and a molecular weight of 441.49 g/mol. Its IUPAC name is 2-[3-[3-(3-imidazol-1-ylpropyl)-4-oxoquinazolin-2-yl]propyl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[3-[3-(3-imidazol-1-ylpropyl)-4-oxoquinazolin-2-yl]propyl]isoindole-1,3-dione
PubChem CID644964
Molecular FormulaC25H23N5O3
Molecular Weight441.49 g/mol
Exact Mass441.18
IUPAC Name2-[3-[3-(3-imidazol-1-ylpropyl)-4-oxoquinazolin-2-yl]propyl]isoindole-1,3-dione
SMILESO=C1c2ccccc2C(=O)N1CCCc1nc2ccccc2c(=O)n1CCCn1ccnc1
InChIInChI=1S/C25H23N5O3/c31-23-18-7-1-2-8-19(18)24(32)30(23)14-5-11-22-27-21-10-4-3-9-20(21)25(33)29(22)15-6-13-28-16-12-26-17-28/h1-4,7-10,12,16-17H,5-6,11,13-15H2
InChIKeyYBNRLCUXQBXSJX-UHFFFAOYSA-N
XLogP2.91
TPSA90.09 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.49
LogP ≤ 52.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[3-(3-imidazol-1-ylpropyl)-4-oxoquinazolin-2-yl]propyl]isoindole-1,3-dione?
The IUPAC name of 2-[3-[3-(3-imidazol-1-ylpropyl)-4-oxoquinazolin-2-yl]propyl]isoindole-1,3-dione (CID 644964) is 2-[3-[3-(3-imidazol-1-ylpropyl)-4-oxoquinazolin-2-yl]propyl]isoindole-1,3-dione.
What is the SMILES notation for 2-[3-[3-(3-imidazol-1-ylpropyl)-4-oxoquinazolin-2-yl]propyl]isoindole-1,3-dione?
The canonical SMILES for 2-[3-[3-(3-imidazol-1-ylpropyl)-4-oxoquinazolin-2-yl]propyl]isoindole-1,3-dione is O=C1c2ccccc2C(=O)N1CCCc1nc2ccccc2c(=O)n1CCCn1ccnc1.
What is the InChIKey of 2-[3-[3-(3-imidazol-1-ylpropyl)-4-oxoquinazolin-2-yl]propyl]isoindole-1,3-dione?
The InChIKey is YBNRLCUXQBXSJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23N5O3/c31-23-18-7-1-2-8-19(18)24(32)30(23)14-5-11-22-27-21-10-4-3-9-20(21)25(33)29(22)15-6-13-28-16-12-26-17-28/h1-4,7-10,12,16-17H,5-6,11,13-15H2.
What are the key properties of 2-[3-[3-(3-imidazol-1-ylpropyl)-4-oxoquinazolin-2-yl]propyl]isoindole-1,3-dione?
2-[3-[3-(3-imidazol-1-ylpropyl)-4-oxoquinazolin-2-yl]propyl]isoindole-1,3-dione has a molecular weight of 441.49 g/mol, XLogP of 2.91, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[3-(3-imidazol-1-ylpropyl)-4-oxoquinazolin-2-yl]propyl]isoindole-1,3-dione is sourced from PubChem (CID 644964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).