4-[15-methyl-9-(4-methylanilino)-13-phenyl-1,8,11,13,14-pentazatetracyclo[8.7.0.02,7.012,16]heptadeca-2,4,6,8,10,12(16),14-heptaen-17-yl]benzene-1,2-diol

C32H26N6O2 — CID 4269692

IUPAC4-[15-methyl-9-(4-methylanilino)-13-phenyl-1,8,11,13,14-pentazatetracyclo[8.7.0.02,7.012,16]heptadeca-2,4,6,8,10,12(16),14-heptaen-17-yl]benzene-1,2-diol
SMILESCc1ccc(NC2=Nc3ccccc3N3C2=Nc2c(c(C)nn2-c2ccccc2)C3c2ccc(O)c(O)c2)cc1
InChIInChI=1S/C32H26N6O2/c1-19-12-15-22(16-13-19)33-30-32-35-31-28(20(2)36-38(31)23-8-4-3-5-9-23)29(21-14-17-26(39)27(40)18-21)37(32)25-11-7-6-10-24(25)34-30/h3-18,29,39-40H,1-2H3,(H,33,34)
InChIKeyOBDULIDEUMLMLL-UHFFFAOYSA-N
MW526.60 g/mol
LogP6.70
Rot. Bonds3

About 4-[15-methyl-9-(4-methylanilino)-13-phenyl-1,8,11,13,14-pentazatetracyclo[8.7.0.02,7.012,16]heptadeca-2,4,6,8,10,12(16),14-heptaen-17-yl]benzene-1,2-diol

4-[15-methyl-9-(4-methylanilino)-13-phenyl-1,8,11,13,14-pentazatetracyclo[8.7.0.02,7.012,16]heptadeca-2,4,6,8,10,12(16),14-heptaen-17-yl]benzene-1,2-diol (PubChem CID 4269692) has the molecular formula C32H26N6O2 and a molecular weight of 526.60 g/mol. Its IUPAC name is 4-[15-methyl-9-(4-methylanilino)-13-phenyl-1,8,11,13,14-pentazatetracyclo[8.7.0.02,7.012,16]heptadeca-2,4,6,8,10,12(16),14-heptaen-17-yl]benzene-1,2-diol.

Molecular Properties

Compound Name4-[15-methyl-9-(4-methylanilino)-13-phenyl-1,8,11,13,14-pentazatetracyclo[8.7.0.02,7.012,16]heptadeca-2,4,6,8,10,12(16),14-heptaen-17-yl]benzene-1,2-diol
PubChem CID4269692
Molecular FormulaC32H26N6O2
Molecular Weight526.60 g/mol
Exact Mass526.21
IUPAC Name4-[15-methyl-9-(4-methylanilino)-13-phenyl-1,8,11,13,14-pentazatetracyclo[8.7.0.02,7.012,16]heptadeca-2,4,6,8,10,12(16),14-heptaen-17-yl]benzene-1,2-diol
SMILESCc1ccc(NC2=Nc3ccccc3N3C2=Nc2c(c(C)nn2-c2ccccc2)C3c2ccc(O)c(O)c2)cc1
InChIInChI=1S/C32H26N6O2/c1-19-12-15-22(16-13-19)33-30-32-35-31-28(20(2)36-38(31)23-8-4-3-5-9-23)29(21-14-17-26(39)27(40)18-21)37(32)25-11-7-6-10-24(25)34-30/h3-18,29,39-40H,1-2H3,(H,33,34)
InChIKeyOBDULIDEUMLMLL-UHFFFAOYSA-N
XLogP6.70
TPSA98.27 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.60
LogP ≤ 56.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[15-methyl-9-(4-methylanilino)-13-phenyl-1,8,11,13,14-pentazatetracyclo[8.7.0.02,7.012,16]heptadeca-2,4,6,8,10,12(16),14-heptaen-17-yl]benzene-1,2-diol?
The IUPAC name of 4-[15-methyl-9-(4-methylanilino)-13-phenyl-1,8,11,13,14-pentazatetracyclo[8.7.0.02,7.012,16]heptadeca-2,4,6,8,10,12(16),14-heptaen-17-yl]benzene-1,2-diol (CID 4269692) is 4-[15-methyl-9-(4-methylanilino)-13-phenyl-1,8,11,13,14-pentazatetracyclo[8.7.0.02,7.012,16]heptadeca-2,4,6,8,10,12(16),14-heptaen-17-yl]benzene-1,2-diol.
What is the SMILES notation for 4-[15-methyl-9-(4-methylanilino)-13-phenyl-1,8,11,13,14-pentazatetracyclo[8.7.0.02,7.012,16]heptadeca-2,4,6,8,10,12(16),14-heptaen-17-yl]benzene-1,2-diol?
The canonical SMILES for 4-[15-methyl-9-(4-methylanilino)-13-phenyl-1,8,11,13,14-pentazatetracyclo[8.7.0.02,7.012,16]heptadeca-2,4,6,8,10,12(16),14-heptaen-17-yl]benzene-1,2-diol is Cc1ccc(NC2=Nc3ccccc3N3C2=Nc2c(c(C)nn2-c2ccccc2)C3c2ccc(O)c(O)c2)cc1.
What is the InChIKey of 4-[15-methyl-9-(4-methylanilino)-13-phenyl-1,8,11,13,14-pentazatetracyclo[8.7.0.02,7.012,16]heptadeca-2,4,6,8,10,12(16),14-heptaen-17-yl]benzene-1,2-diol?
The InChIKey is OBDULIDEUMLMLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H26N6O2/c1-19-12-15-22(16-13-19)33-30-32-35-31-28(20(2)36-38(31)23-8-4-3-5-9-23)29(21-14-17-26(39)27(40)18-21)37(32)25-11-7-6-10-24(25)34-30/h3-18,29,39-40H,1-2H3,(H,33,34).
What are the key properties of 4-[15-methyl-9-(4-methylanilino)-13-phenyl-1,8,11,13,14-pentazatetracyclo[8.7.0.02,7.012,16]heptadeca-2,4,6,8,10,12(16),14-heptaen-17-yl]benzene-1,2-diol?
4-[15-methyl-9-(4-methylanilino)-13-phenyl-1,8,11,13,14-pentazatetracyclo[8.7.0.02,7.012,16]heptadeca-2,4,6,8,10,12(16),14-heptaen-17-yl]benzene-1,2-diol has a molecular weight of 526.60 g/mol, XLogP of 6.70, 3 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[15-methyl-9-(4-methylanilino)-13-phenyl-1,8,11,13,14-pentazatetracyclo[8.7.0.02,7.012,16]heptadeca-2,4,6,8,10,12(16),14-heptaen-17-yl]benzene-1,2-diol is sourced from PubChem (CID 4269692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).