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

C37H35N3O6 — CID 135998601

IUPAC2-[2-cyclopentyl-5-(2,4-dimethylpentan-3-yloxy)phenyl]-6-(4-oxo-3H-quinazolin-2-yl)cyclopenta[f]isoindole-1,3,5,7-tetrone
SMILESCC(C)C(Oc1ccc(C2CCCC2)c(N2C(=O)c3cc4c(cc3C2=O)C(=O)C(c2nc3ccccc3c(=O)[nH]2)C4=O)c1)C(C)C
InChIInChI=1S/C37H35N3O6/c1-18(2)33(19(3)4)46-21-13-14-22(20-9-5-6-10-20)29(15-21)40-36(44)26-16-24-25(17-27(26)37(40)45)32(42)30(31(24)41)34-38-28-12-8-7-11-23(28)35(43)39-34/h7-8,11-20,30,33H,5-6,9-10H2,1-4H3,(H,38,39,43)
InChIKeyONTOTPJDCVICRY-UHFFFAOYSA-N
MW617.70 g/mol
LogP6.60
Rot. Bonds7

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

2-[2-cyclopentyl-5-(2,4-dimethylpentan-3-yloxy)phenyl]-6-(4-oxo-3H-quinazolin-2-yl)cyclopenta[f]isoindole-1,3,5,7-tetrone (PubChem CID 135998601) has the molecular formula C37H35N3O6 and a molecular weight of 617.70 g/mol. Its IUPAC name is 2-[2-cyclopentyl-5-(2,4-dimethylpentan-3-yloxy)phenyl]-6-(4-oxo-3H-quinazolin-2-yl)cyclopenta[f]isoindole-1,3,5,7-tetrone.

Molecular Properties

Compound Name2-[2-cyclopentyl-5-(2,4-dimethylpentan-3-yloxy)phenyl]-6-(4-oxo-3H-quinazolin-2-yl)cyclopenta[f]isoindole-1,3,5,7-tetrone
PubChem CID135998601
Molecular FormulaC37H35N3O6
Molecular Weight617.70 g/mol
Exact Mass617.25
IUPAC Name2-[2-cyclopentyl-5-(2,4-dimethylpentan-3-yloxy)phenyl]-6-(4-oxo-3H-quinazolin-2-yl)cyclopenta[f]isoindole-1,3,5,7-tetrone
SMILESCC(C)C(Oc1ccc(C2CCCC2)c(N2C(=O)c3cc4c(cc3C2=O)C(=O)C(c2nc3ccccc3c(=O)[nH]2)C4=O)c1)C(C)C
InChIInChI=1S/C37H35N3O6/c1-18(2)33(19(3)4)46-21-13-14-22(20-9-5-6-10-20)29(15-21)40-36(44)26-16-24-25(17-27(26)37(40)45)32(42)30(31(24)41)34-38-28-12-8-7-11-23(28)35(43)39-34/h7-8,11-20,30,33H,5-6,9-10H2,1-4H3,(H,38,39,43)
InChIKeyONTOTPJDCVICRY-UHFFFAOYSA-N
XLogP6.60
TPSA126.50 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500617.70
LogP ≤ 56.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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-[2-cyclopentyl-5-(2,4-dimethylpentan-3-yloxy)phenyl]-6-(4-oxo-3H-quinazolin-2-yl)cyclopenta[f]isoindole-1,3,5,7-tetrone?
The IUPAC name of 2-[2-cyclopentyl-5-(2,4-dimethylpentan-3-yloxy)phenyl]-6-(4-oxo-3H-quinazolin-2-yl)cyclopenta[f]isoindole-1,3,5,7-tetrone (CID 135998601) is 2-[2-cyclopentyl-5-(2,4-dimethylpentan-3-yloxy)phenyl]-6-(4-oxo-3H-quinazolin-2-yl)cyclopenta[f]isoindole-1,3,5,7-tetrone.
What is the SMILES notation for 2-[2-cyclopentyl-5-(2,4-dimethylpentan-3-yloxy)phenyl]-6-(4-oxo-3H-quinazolin-2-yl)cyclopenta[f]isoindole-1,3,5,7-tetrone?
The canonical SMILES for 2-[2-cyclopentyl-5-(2,4-dimethylpentan-3-yloxy)phenyl]-6-(4-oxo-3H-quinazolin-2-yl)cyclopenta[f]isoindole-1,3,5,7-tetrone is CC(C)C(Oc1ccc(C2CCCC2)c(N2C(=O)c3cc4c(cc3C2=O)C(=O)C(c2nc3ccccc3c(=O)[nH]2)C4=O)c1)C(C)C.
What is the InChIKey of 2-[2-cyclopentyl-5-(2,4-dimethylpentan-3-yloxy)phenyl]-6-(4-oxo-3H-quinazolin-2-yl)cyclopenta[f]isoindole-1,3,5,7-tetrone?
The InChIKey is ONTOTPJDCVICRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H35N3O6/c1-18(2)33(19(3)4)46-21-13-14-22(20-9-5-6-10-20)29(15-21)40-36(44)26-16-24-25(17-27(26)37(40)45)32(42)30(31(24)41)34-38-28-12-8-7-11-23(28)35(43)39-34/h7-8,11-20,30,33H,5-6,9-10H2,1-4H3,(H,38,39,43).
What are the key properties of 2-[2-cyclopentyl-5-(2,4-dimethylpentan-3-yloxy)phenyl]-6-(4-oxo-3H-quinazolin-2-yl)cyclopenta[f]isoindole-1,3,5,7-tetrone?
2-[2-cyclopentyl-5-(2,4-dimethylpentan-3-yloxy)phenyl]-6-(4-oxo-3H-quinazolin-2-yl)cyclopenta[f]isoindole-1,3,5,7-tetrone has a molecular weight of 617.70 g/mol, XLogP of 6.60, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-cyclopentyl-5-(2,4-dimethylpentan-3-yloxy)phenyl]-6-(4-oxo-3H-quinazolin-2-yl)cyclopenta[f]isoindole-1,3,5,7-tetrone is sourced from PubChem (CID 135998601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).