14-hydroxy-13-methyl-6-[2-(4-methylphenyl)-3H-benzimidazol-5-yl]-6-azatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10,13-hexaene-5,7,12-trione

C30H19N3O4 — CID 91464774

IUPAC14-hydroxy-13-methyl-6-[2-(4-methylphenyl)-3H-benzimidazol-5-yl]-6-azatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10,13-hexaene-5,7,12-trione
SMILESCC1=C(O)c2ccc3c4c(ccc(c24)C1=O)C(=O)N(c1ccc2nc(-c4ccc(C)cc4)[nH]c2c1)C3=O
InChIInChI=1S/C30H19N3O4/c1-14-3-5-16(6-4-14)28-31-22-12-7-17(13-23(22)32-28)33-29(36)20-10-8-18-24-19(27(35)15(2)26(18)34)9-11-21(25(20)24)30(33)37/h3-13,34H,1-2H3,(H,31,32)
InChIKeyDLZATVAHDGXNSZ-UHFFFAOYSA-N
MW485.50 g/mol
LogP5.98
Rot. Bonds2

About 14-hydroxy-13-methyl-6-[2-(4-methylphenyl)-3H-benzimidazol-5-yl]-6-azatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10,13-hexaene-5,7,12-trione

14-hydroxy-13-methyl-6-[2-(4-methylphenyl)-3H-benzimidazol-5-yl]-6-azatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10,13-hexaene-5,7,12-trione (PubChem CID 91464774) has the molecular formula C30H19N3O4 and a molecular weight of 485.50 g/mol. Its IUPAC name is 14-hydroxy-13-methyl-6-[2-(4-methylphenyl)-3H-benzimidazol-5-yl]-6-azatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10,13-hexaene-5,7,12-trione.

Molecular Properties

Compound Name14-hydroxy-13-methyl-6-[2-(4-methylphenyl)-3H-benzimidazol-5-yl]-6-azatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10,13-hexaene-5,7,12-trione
PubChem CID91464774
Molecular FormulaC30H19N3O4
Molecular Weight485.50 g/mol
Exact Mass485.14
IUPAC Name14-hydroxy-13-methyl-6-[2-(4-methylphenyl)-3H-benzimidazol-5-yl]-6-azatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10,13-hexaene-5,7,12-trione
SMILESCC1=C(O)c2ccc3c4c(ccc(c24)C1=O)C(=O)N(c1ccc2nc(-c4ccc(C)cc4)[nH]c2c1)C3=O
InChIInChI=1S/C30H19N3O4/c1-14-3-5-16(6-4-14)28-31-22-12-7-17(13-23(22)32-28)33-29(36)20-10-8-18-24-19(27(35)15(2)26(18)34)9-11-21(25(20)24)30(33)37/h3-13,34H,1-2H3,(H,31,32)
InChIKeyDLZATVAHDGXNSZ-UHFFFAOYSA-N
XLogP5.98
TPSA103.36 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.50
LogP ≤ 55.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 14-hydroxy-13-methyl-6-[2-(4-methylphenyl)-3H-benzimidazol-5-yl]-6-azatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10,13-hexaene-5,7,12-trione?
The IUPAC name of 14-hydroxy-13-methyl-6-[2-(4-methylphenyl)-3H-benzimidazol-5-yl]-6-azatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10,13-hexaene-5,7,12-trione (CID 91464774) is 14-hydroxy-13-methyl-6-[2-(4-methylphenyl)-3H-benzimidazol-5-yl]-6-azatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10,13-hexaene-5,7,12-trione.
What is the SMILES notation for 14-hydroxy-13-methyl-6-[2-(4-methylphenyl)-3H-benzimidazol-5-yl]-6-azatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10,13-hexaene-5,7,12-trione?
The canonical SMILES for 14-hydroxy-13-methyl-6-[2-(4-methylphenyl)-3H-benzimidazol-5-yl]-6-azatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10,13-hexaene-5,7,12-trione is CC1=C(O)c2ccc3c4c(ccc(c24)C1=O)C(=O)N(c1ccc2nc(-c4ccc(C)cc4)[nH]c2c1)C3=O.
What is the InChIKey of 14-hydroxy-13-methyl-6-[2-(4-methylphenyl)-3H-benzimidazol-5-yl]-6-azatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10,13-hexaene-5,7,12-trione?
The InChIKey is DLZATVAHDGXNSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H19N3O4/c1-14-3-5-16(6-4-14)28-31-22-12-7-17(13-23(22)32-28)33-29(36)20-10-8-18-24-19(27(35)15(2)26(18)34)9-11-21(25(20)24)30(33)37/h3-13,34H,1-2H3,(H,31,32).
What are the key properties of 14-hydroxy-13-methyl-6-[2-(4-methylphenyl)-3H-benzimidazol-5-yl]-6-azatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10,13-hexaene-5,7,12-trione?
14-hydroxy-13-methyl-6-[2-(4-methylphenyl)-3H-benzimidazol-5-yl]-6-azatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10,13-hexaene-5,7,12-trione has a molecular weight of 485.50 g/mol, XLogP of 5.98, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 14-hydroxy-13-methyl-6-[2-(4-methylphenyl)-3H-benzimidazol-5-yl]-6-azatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10,13-hexaene-5,7,12-trione is sourced from PubChem (CID 91464774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).