2-(3-cyclopentylphenyl)-6-(4-oxo-3H-quinazolin-2-yl)cyclopenta[f]isoindole-1,3,5,7-tetrone

C30H21N3O5 — CID 135998538

IUPAC2-(3-cyclopentylphenyl)-6-(4-oxo-3H-quinazolin-2-yl)cyclopenta[f]isoindole-1,3,5,7-tetrone
SMILESO=C1c2cc3c(cc2C(=O)C1c1nc2ccccc2c(=O)[nH]1)C(=O)N(c1cccc(C2CCCC2)c1)C3=O
InChIInChI=1S/C30H21N3O5/c34-25-19-13-21-22(30(38)33(29(21)37)17-9-5-8-16(12-17)15-6-1-2-7-15)14-20(19)26(35)24(25)27-31-23-11-4-3-10-18(23)28(36)32-27/h3-5,8-15,24H,1-2,6-7H2,(H,31,32,36)
InChIKeyLZEJEGOIYPRTED-UHFFFAOYSA-N
MW503.51 g/mol
LogP4.54
Rot. Bonds3

About 2-(3-cyclopentylphenyl)-6-(4-oxo-3H-quinazolin-2-yl)cyclopenta[f]isoindole-1,3,5,7-tetrone

2-(3-cyclopentylphenyl)-6-(4-oxo-3H-quinazolin-2-yl)cyclopenta[f]isoindole-1,3,5,7-tetrone (PubChem CID 135998538) has the molecular formula C30H21N3O5 and a molecular weight of 503.51 g/mol. Its IUPAC name is 2-(3-cyclopentylphenyl)-6-(4-oxo-3H-quinazolin-2-yl)cyclopenta[f]isoindole-1,3,5,7-tetrone.

Molecular Properties

Compound Name2-(3-cyclopentylphenyl)-6-(4-oxo-3H-quinazolin-2-yl)cyclopenta[f]isoindole-1,3,5,7-tetrone
PubChem CID135998538
Molecular FormulaC30H21N3O5
Molecular Weight503.51 g/mol
Exact Mass503.15
IUPAC Name2-(3-cyclopentylphenyl)-6-(4-oxo-3H-quinazolin-2-yl)cyclopenta[f]isoindole-1,3,5,7-tetrone
SMILESO=C1c2cc3c(cc2C(=O)C1c1nc2ccccc2c(=O)[nH]1)C(=O)N(c1cccc(C2CCCC2)c1)C3=O
InChIInChI=1S/C30H21N3O5/c34-25-19-13-21-22(30(38)33(29(21)37)17-9-5-8-16(12-17)15-6-1-2-7-15)14-20(19)26(35)24(25)27-31-23-11-4-3-10-18(23)28(36)32-27/h3-5,8-15,24H,1-2,6-7H2,(H,31,32,36)
InChIKeyLZEJEGOIYPRTED-UHFFFAOYSA-N
XLogP4.54
TPSA117.27 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.51
LogP ≤ 54.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'keto_keto_beta_A(68)', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(3-cyclopentylphenyl)-6-(4-oxo-3H-quinazolin-2-yl)cyclopenta[f]isoindole-1,3,5,7-tetrone?
The IUPAC name of 2-(3-cyclopentylphenyl)-6-(4-oxo-3H-quinazolin-2-yl)cyclopenta[f]isoindole-1,3,5,7-tetrone (CID 135998538) is 2-(3-cyclopentylphenyl)-6-(4-oxo-3H-quinazolin-2-yl)cyclopenta[f]isoindole-1,3,5,7-tetrone.
What is the SMILES notation for 2-(3-cyclopentylphenyl)-6-(4-oxo-3H-quinazolin-2-yl)cyclopenta[f]isoindole-1,3,5,7-tetrone?
The canonical SMILES for 2-(3-cyclopentylphenyl)-6-(4-oxo-3H-quinazolin-2-yl)cyclopenta[f]isoindole-1,3,5,7-tetrone is O=C1c2cc3c(cc2C(=O)C1c1nc2ccccc2c(=O)[nH]1)C(=O)N(c1cccc(C2CCCC2)c1)C3=O.
What is the InChIKey of 2-(3-cyclopentylphenyl)-6-(4-oxo-3H-quinazolin-2-yl)cyclopenta[f]isoindole-1,3,5,7-tetrone?
The InChIKey is LZEJEGOIYPRTED-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H21N3O5/c34-25-19-13-21-22(30(38)33(29(21)37)17-9-5-8-16(12-17)15-6-1-2-7-15)14-20(19)26(35)24(25)27-31-23-11-4-3-10-18(23)28(36)32-27/h3-5,8-15,24H,1-2,6-7H2,(H,31,32,36).
What are the key properties of 2-(3-cyclopentylphenyl)-6-(4-oxo-3H-quinazolin-2-yl)cyclopenta[f]isoindole-1,3,5,7-tetrone?
2-(3-cyclopentylphenyl)-6-(4-oxo-3H-quinazolin-2-yl)cyclopenta[f]isoindole-1,3,5,7-tetrone has a molecular weight of 503.51 g/mol, XLogP of 4.54, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-cyclopentylphenyl)-6-(4-oxo-3H-quinazolin-2-yl)cyclopenta[f]isoindole-1,3,5,7-tetrone is sourced from PubChem (CID 135998538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).