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

C43H34N4O6S — CID 135998516

IUPAC6-[4-cyclopentyl-2-(2-methylpropylsulfanyl)phenyl]-13-(4-oxo-6-pyridin-2-yloxy-3H-quinazolin-2-yl)-6-azatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaene-5,7,12,14-tetrone
SMILESCC(C)CSc1cc(C2CCCC2)ccc1N1C(=O)c2ccc3c4c(ccc(c24)C1=O)C(=O)C(c1nc2ccc(Oc4ccccn4)cc2c(=O)[nH]1)C3=O
InChIInChI=1S/C43H34N4O6S/c1-22(2)21-54-33-19-24(23-7-3-4-8-23)10-17-32(33)47-42(51)28-14-12-26-35-27(13-15-29(36(28)35)43(47)52)39(49)37(38(26)48)40-45-31-16-11-25(20-30(31)41(50)46-40)53-34-9-5-6-18-44-34/h5-6,9-20,22-23,37H,3-4,7-8,21H2,1-2H3,(H,45,46,50)
InChIKeySROXFZDOSMUTQJ-UHFFFAOYSA-N
MW734.83 g/mol
LogP8.63
Rot. Bonds8

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

6-[4-cyclopentyl-2-(2-methylpropylsulfanyl)phenyl]-13-(4-oxo-6-pyridin-2-yloxy-3H-quinazolin-2-yl)-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 135998516) has the molecular formula C43H34N4O6S and a molecular weight of 734.83 g/mol. Its IUPAC name is 6-[4-cyclopentyl-2-(2-methylpropylsulfanyl)phenyl]-13-(4-oxo-6-pyridin-2-yloxy-3H-quinazolin-2-yl)-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 Name6-[4-cyclopentyl-2-(2-methylpropylsulfanyl)phenyl]-13-(4-oxo-6-pyridin-2-yloxy-3H-quinazolin-2-yl)-6-azatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaene-5,7,12,14-tetrone
PubChem CID135998516
Molecular FormulaC43H34N4O6S
Molecular Weight734.83 g/mol
Exact Mass734.22
IUPAC Name6-[4-cyclopentyl-2-(2-methylpropylsulfanyl)phenyl]-13-(4-oxo-6-pyridin-2-yloxy-3H-quinazolin-2-yl)-6-azatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaene-5,7,12,14-tetrone
SMILESCC(C)CSc1cc(C2CCCC2)ccc1N1C(=O)c2ccc3c4c(ccc(c24)C1=O)C(=O)C(c1nc2ccc(Oc4ccccn4)cc2c(=O)[nH]1)C3=O
InChIInChI=1S/C43H34N4O6S/c1-22(2)21-54-33-19-24(23-7-3-4-8-23)10-17-32(33)47-42(51)28-14-12-26-35-27(13-15-29(36(28)35)43(47)52)39(49)37(38(26)48)40-45-31-16-11-25(20-30(31)41(50)46-40)53-34-9-5-6-18-44-34/h5-6,9-20,22-23,37H,3-4,7-8,21H2,1-2H3,(H,45,46,50)
InChIKeySROXFZDOSMUTQJ-UHFFFAOYSA-N
XLogP8.63
TPSA139.39 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500734.83
LogP ≤ 58.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 6-[4-cyclopentyl-2-(2-methylpropylsulfanyl)phenyl]-13-(4-oxo-6-pyridin-2-yloxy-3H-quinazolin-2-yl)-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 6-[4-cyclopentyl-2-(2-methylpropylsulfanyl)phenyl]-13-(4-oxo-6-pyridin-2-yloxy-3H-quinazolin-2-yl)-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 6-[4-cyclopentyl-2-(2-methylpropylsulfanyl)phenyl]-13-(4-oxo-6-pyridin-2-yloxy-3H-quinazolin-2-yl)-6-azatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaene-5,7,12,14-tetrone (CID 135998516) is 6-[4-cyclopentyl-2-(2-methylpropylsulfanyl)phenyl]-13-(4-oxo-6-pyridin-2-yloxy-3H-quinazolin-2-yl)-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 6-[4-cyclopentyl-2-(2-methylpropylsulfanyl)phenyl]-13-(4-oxo-6-pyridin-2-yloxy-3H-quinazolin-2-yl)-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 6-[4-cyclopentyl-2-(2-methylpropylsulfanyl)phenyl]-13-(4-oxo-6-pyridin-2-yloxy-3H-quinazolin-2-yl)-6-azatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaene-5,7,12,14-tetrone is CC(C)CSc1cc(C2CCCC2)ccc1N1C(=O)c2ccc3c4c(ccc(c24)C1=O)C(=O)C(c1nc2ccc(Oc4ccccn4)cc2c(=O)[nH]1)C3=O.
What is the InChIKey of 6-[4-cyclopentyl-2-(2-methylpropylsulfanyl)phenyl]-13-(4-oxo-6-pyridin-2-yloxy-3H-quinazolin-2-yl)-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 SROXFZDOSMUTQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H34N4O6S/c1-22(2)21-54-33-19-24(23-7-3-4-8-23)10-17-32(33)47-42(51)28-14-12-26-35-27(13-15-29(36(28)35)43(47)52)39(49)37(38(26)48)40-45-31-16-11-25(20-30(31)41(50)46-40)53-34-9-5-6-18-44-34/h5-6,9-20,22-23,37H,3-4,7-8,21H2,1-2H3,(H,45,46,50).
What are the key properties of 6-[4-cyclopentyl-2-(2-methylpropylsulfanyl)phenyl]-13-(4-oxo-6-pyridin-2-yloxy-3H-quinazolin-2-yl)-6-azatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaene-5,7,12,14-tetrone?
6-[4-cyclopentyl-2-(2-methylpropylsulfanyl)phenyl]-13-(4-oxo-6-pyridin-2-yloxy-3H-quinazolin-2-yl)-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 734.83 g/mol, XLogP of 8.63, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-cyclopentyl-2-(2-methylpropylsulfanyl)phenyl]-13-(4-oxo-6-pyridin-2-yloxy-3H-quinazolin-2-yl)-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 135998516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).