13-(6-benzyl-4-oxo-3H-quinazolin-2-yl)-6-(4-cyclopentyl-2,3-dimethylphenyl)-6-azatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaene-5,7,12,14-tetrone

C43H33N3O5 — CID 135998576

IUPAC13-(6-benzyl-4-oxo-3H-quinazolin-2-yl)-6-(4-cyclopentyl-2,3-dimethylphenyl)-6-azatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaene-5,7,12,14-tetrone
SMILESCc1c(C2CCCC2)ccc(N2C(=O)c3ccc4c5c(ccc(c35)C2=O)C(=O)C(c2nc3ccc(Cc5ccccc5)cc3c(=O)[nH]2)C4=O)c1C
InChIInChI=1S/C43H33N3O5/c1-22-23(2)34(19-17-27(22)26-10-6-7-11-26)46-42(50)30-15-13-28-35-29(14-16-31(36(30)35)43(46)51)39(48)37(38(28)47)40-44-33-18-12-25(21-32(33)41(49)45-40)20-24-8-4-3-5-9-24/h3-5,8-9,12-19,21,26,37H,6-7,10-11,20H2,1-2H3,(H,44,45,49)
InChIKeyTUAHADPXUIEQIH-UHFFFAOYSA-N
MW671.75 g/mol
LogP7.90
Rot. Bonds5

About 13-(6-benzyl-4-oxo-3H-quinazolin-2-yl)-6-(4-cyclopentyl-2,3-dimethylphenyl)-6-azatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaene-5,7,12,14-tetrone

13-(6-benzyl-4-oxo-3H-quinazolin-2-yl)-6-(4-cyclopentyl-2,3-dimethylphenyl)-6-azatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaene-5,7,12,14-tetrone (PubChem CID 135998576) has the molecular formula C43H33N3O5 and a molecular weight of 671.75 g/mol. Its IUPAC name is 13-(6-benzyl-4-oxo-3H-quinazolin-2-yl)-6-(4-cyclopentyl-2,3-dimethylphenyl)-6-azatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaene-5,7,12,14-tetrone.

Molecular Properties

Compound Name13-(6-benzyl-4-oxo-3H-quinazolin-2-yl)-6-(4-cyclopentyl-2,3-dimethylphenyl)-6-azatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaene-5,7,12,14-tetrone
PubChem CID135998576
Molecular FormulaC43H33N3O5
Molecular Weight671.75 g/mol
Exact Mass671.24
IUPAC Name13-(6-benzyl-4-oxo-3H-quinazolin-2-yl)-6-(4-cyclopentyl-2,3-dimethylphenyl)-6-azatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaene-5,7,12,14-tetrone
SMILESCc1c(C2CCCC2)ccc(N2C(=O)c3ccc4c5c(ccc(c35)C2=O)C(=O)C(c2nc3ccc(Cc5ccccc5)cc3c(=O)[nH]2)C4=O)c1C
InChIInChI=1S/C43H33N3O5/c1-22-23(2)34(19-17-27(22)26-10-6-7-11-26)46-42(50)30-15-13-28-35-29(14-16-31(36(30)35)43(46)51)39(48)37(38(28)47)40-44-33-18-12-25(21-32(33)41(49)45-40)20-24-8-4-3-5-9-24/h3-5,8-9,12-19,21,26,37H,6-7,10-11,20H2,1-2H3,(H,44,45,49)
InChIKeyTUAHADPXUIEQIH-UHFFFAOYSA-N
XLogP7.90
TPSA117.27 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500671.75
LogP ≤ 57.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 13-(6-benzyl-4-oxo-3H-quinazolin-2-yl)-6-(4-cyclopentyl-2,3-dimethylphenyl)-6-azatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaene-5,7,12,14-tetrone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 13-(6-benzyl-4-oxo-3H-quinazolin-2-yl)-6-(4-cyclopentyl-2,3-dimethylphenyl)-6-azatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaene-5,7,12,14-tetrone?
The IUPAC name of 13-(6-benzyl-4-oxo-3H-quinazolin-2-yl)-6-(4-cyclopentyl-2,3-dimethylphenyl)-6-azatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaene-5,7,12,14-tetrone (CID 135998576) is 13-(6-benzyl-4-oxo-3H-quinazolin-2-yl)-6-(4-cyclopentyl-2,3-dimethylphenyl)-6-azatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaene-5,7,12,14-tetrone.
What is the SMILES notation for 13-(6-benzyl-4-oxo-3H-quinazolin-2-yl)-6-(4-cyclopentyl-2,3-dimethylphenyl)-6-azatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaene-5,7,12,14-tetrone?
The canonical SMILES for 13-(6-benzyl-4-oxo-3H-quinazolin-2-yl)-6-(4-cyclopentyl-2,3-dimethylphenyl)-6-azatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaene-5,7,12,14-tetrone is Cc1c(C2CCCC2)ccc(N2C(=O)c3ccc4c5c(ccc(c35)C2=O)C(=O)C(c2nc3ccc(Cc5ccccc5)cc3c(=O)[nH]2)C4=O)c1C.
What is the InChIKey of 13-(6-benzyl-4-oxo-3H-quinazolin-2-yl)-6-(4-cyclopentyl-2,3-dimethylphenyl)-6-azatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaene-5,7,12,14-tetrone?
The InChIKey is TUAHADPXUIEQIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H33N3O5/c1-22-23(2)34(19-17-27(22)26-10-6-7-11-26)46-42(50)30-15-13-28-35-29(14-16-31(36(30)35)43(46)51)39(48)37(38(28)47)40-44-33-18-12-25(21-32(33)41(49)45-40)20-24-8-4-3-5-9-24/h3-5,8-9,12-19,21,26,37H,6-7,10-11,20H2,1-2H3,(H,44,45,49).
What are the key properties of 13-(6-benzyl-4-oxo-3H-quinazolin-2-yl)-6-(4-cyclopentyl-2,3-dimethylphenyl)-6-azatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaene-5,7,12,14-tetrone?
13-(6-benzyl-4-oxo-3H-quinazolin-2-yl)-6-(4-cyclopentyl-2,3-dimethylphenyl)-6-azatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaene-5,7,12,14-tetrone has a molecular weight of 671.75 g/mol, XLogP of 7.90, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 13-(6-benzyl-4-oxo-3H-quinazolin-2-yl)-6-(4-cyclopentyl-2,3-dimethylphenyl)-6-azatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaene-5,7,12,14-tetrone is sourced from PubChem (CID 135998576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).