15-methyl-17-(4-methylphenyl)-13-(4-nitrophenyl)-1,8,11,13,14-pentazatetracyclo[8.7.0.02,7.012,16]heptadeca-2,4,6,10,12(16),14-hexaen-9-one

C26H20N6O3 — CID 4118176

IUPAC15-methyl-17-(4-methylphenyl)-13-(4-nitrophenyl)-1,8,11,13,14-pentazatetracyclo[8.7.0.02,7.012,16]heptadeca-2,4,6,10,12(16),14-hexaen-9-one
SMILESCc1ccc(C2c3c(C)nn(-c4ccc([N+](=O)[O-])cc4)c3N=C3C(=O)Nc4ccccc4N32)cc1
InChIInChI=1S/C26H20N6O3/c1-15-7-9-17(10-8-15)23-22-16(2)29-31(18-11-13-19(14-12-18)32(34)35)24(22)28-25-26(33)27-20-5-3-4-6-21(20)30(23)25/h3-14,23H,1-2H3,(H,27,33)
InChIKeyCRJLQWDHIDWDDI-UHFFFAOYSA-N
MW464.49 g/mol
LogP4.99
Rot. Bonds3

About 15-methyl-17-(4-methylphenyl)-13-(4-nitrophenyl)-1,8,11,13,14-pentazatetracyclo[8.7.0.02,7.012,16]heptadeca-2,4,6,10,12(16),14-hexaen-9-one

15-methyl-17-(4-methylphenyl)-13-(4-nitrophenyl)-1,8,11,13,14-pentazatetracyclo[8.7.0.02,7.012,16]heptadeca-2,4,6,10,12(16),14-hexaen-9-one (PubChem CID 4118176) has the molecular formula C26H20N6O3 and a molecular weight of 464.49 g/mol. Its IUPAC name is 15-methyl-17-(4-methylphenyl)-13-(4-nitrophenyl)-1,8,11,13,14-pentazatetracyclo[8.7.0.02,7.012,16]heptadeca-2,4,6,10,12(16),14-hexaen-9-one.

Molecular Properties

Compound Name15-methyl-17-(4-methylphenyl)-13-(4-nitrophenyl)-1,8,11,13,14-pentazatetracyclo[8.7.0.02,7.012,16]heptadeca-2,4,6,10,12(16),14-hexaen-9-one
PubChem CID4118176
Molecular FormulaC26H20N6O3
Molecular Weight464.49 g/mol
Exact Mass464.16
IUPAC Name15-methyl-17-(4-methylphenyl)-13-(4-nitrophenyl)-1,8,11,13,14-pentazatetracyclo[8.7.0.02,7.012,16]heptadeca-2,4,6,10,12(16),14-hexaen-9-one
SMILESCc1ccc(C2c3c(C)nn(-c4ccc([N+](=O)[O-])cc4)c3N=C3C(=O)Nc4ccccc4N32)cc1
InChIInChI=1S/C26H20N6O3/c1-15-7-9-17(10-8-15)23-22-16(2)29-31(18-11-13-19(14-12-18)32(34)35)24(22)28-25-26(33)27-20-5-3-4-6-21(20)30(23)25/h3-14,23H,1-2H3,(H,27,33)
InChIKeyCRJLQWDHIDWDDI-UHFFFAOYSA-N
XLogP4.99
TPSA105.66 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.49
LogP ≤ 54.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 15-methyl-17-(4-methylphenyl)-13-(4-nitrophenyl)-1,8,11,13,14-pentazatetracyclo[8.7.0.02,7.012,16]heptadeca-2,4,6,10,12(16),14-hexaen-9-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 15-methyl-17-(4-methylphenyl)-13-(4-nitrophenyl)-1,8,11,13,14-pentazatetracyclo[8.7.0.02,7.012,16]heptadeca-2,4,6,10,12(16),14-hexaen-9-one?
The IUPAC name of 15-methyl-17-(4-methylphenyl)-13-(4-nitrophenyl)-1,8,11,13,14-pentazatetracyclo[8.7.0.02,7.012,16]heptadeca-2,4,6,10,12(16),14-hexaen-9-one (CID 4118176) is 15-methyl-17-(4-methylphenyl)-13-(4-nitrophenyl)-1,8,11,13,14-pentazatetracyclo[8.7.0.02,7.012,16]heptadeca-2,4,6,10,12(16),14-hexaen-9-one.
What is the SMILES notation for 15-methyl-17-(4-methylphenyl)-13-(4-nitrophenyl)-1,8,11,13,14-pentazatetracyclo[8.7.0.02,7.012,16]heptadeca-2,4,6,10,12(16),14-hexaen-9-one?
The canonical SMILES for 15-methyl-17-(4-methylphenyl)-13-(4-nitrophenyl)-1,8,11,13,14-pentazatetracyclo[8.7.0.02,7.012,16]heptadeca-2,4,6,10,12(16),14-hexaen-9-one is Cc1ccc(C2c3c(C)nn(-c4ccc([N+](=O)[O-])cc4)c3N=C3C(=O)Nc4ccccc4N32)cc1.
What is the InChIKey of 15-methyl-17-(4-methylphenyl)-13-(4-nitrophenyl)-1,8,11,13,14-pentazatetracyclo[8.7.0.02,7.012,16]heptadeca-2,4,6,10,12(16),14-hexaen-9-one?
The InChIKey is CRJLQWDHIDWDDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20N6O3/c1-15-7-9-17(10-8-15)23-22-16(2)29-31(18-11-13-19(14-12-18)32(34)35)24(22)28-25-26(33)27-20-5-3-4-6-21(20)30(23)25/h3-14,23H,1-2H3,(H,27,33).
What are the key properties of 15-methyl-17-(4-methylphenyl)-13-(4-nitrophenyl)-1,8,11,13,14-pentazatetracyclo[8.7.0.02,7.012,16]heptadeca-2,4,6,10,12(16),14-hexaen-9-one?
15-methyl-17-(4-methylphenyl)-13-(4-nitrophenyl)-1,8,11,13,14-pentazatetracyclo[8.7.0.02,7.012,16]heptadeca-2,4,6,10,12(16),14-hexaen-9-one has a molecular weight of 464.49 g/mol, XLogP of 4.99, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 15-methyl-17-(4-methylphenyl)-13-(4-nitrophenyl)-1,8,11,13,14-pentazatetracyclo[8.7.0.02,7.012,16]heptadeca-2,4,6,10,12(16),14-hexaen-9-one is sourced from PubChem (CID 4118176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).