4-methyl-15-(2-methyl-4,5-dihydro-1H-naphtho[2,1-e]benzimidazol-7-yl)-3,5,11-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),2(6),4,7(12),8,10,14,16-octaene

C31H23N5 — CID 118569274

About 4-methyl-15-(2-methyl-4,5-dihydro-1H-naphtho[2,1-e]benzimidazol-7-yl)-3,5,11-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),2(6),4,7(12),8,10,14,16-octaene

4-methyl-15-(2-methyl-4,5-dihydro-1H-naphtho[2,1-e]benzimidazol-7-yl)-3,5,11-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),2(6),4,7(12),8,10,14,16-octaene (PubChem CID 118569274) has the molecular formula C31H23N5 and a molecular weight of 465.56 g/mol. Its IUPAC name is 4-methyl-15-(2-methyl-4,5-dihydro-1H-naphtho[2,1-e]benzimidazol-7-yl)-3,5,11-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),2(6),4,7(12),8,10,14,16-octaene.

Molecular Properties

• Compound Name: 4-methyl-15-(2-methyl-4,5-dihydro-1H-naphtho[2,1-e]benzimidazol-7-yl)-3,5,11-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),2(6),4,7(12),8,10,14,16-octaene
• PubChem CID: 118569274
• Molecular Formula: C31H23N5
• Molecular Weight: 465.56 g/mol
• Exact Mass: 465.20
• IUPAC Name: 4-methyl-15-(2-methyl-4,5-dihydro-1H-naphtho[2,1-e]benzimidazol-7-yl)-3,5,11-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),2(6),4,7(12),8,10,14,16-octaene
• SMILES: Cc1nc2c3c(ccc2[nH]1)-c1ccc(-c2ccc4c(c2)c2ncccc2c2nc(C)[nH]c42)cc1CC3
• InChI: InChI=1S/C31H23N5/c1-16-33-27-12-11-22-21-8-5-18(14-20(21)7-10-23(22)29(27)34-16)19-6-9-24-26(15-19)28-25(4-3-13-32-28)31-30(24)35-17(2)36-31/h3-6,8-9,11-15H,7,10H2,1-2H3,(H,33,34)(H,35,36)
• InChIKey: LQXUKZVGZSYJRH-UHFFFAOYSA-N
• XLogP: 7.19
• TPSA: 70.25 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 1
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	465.56
LogP ≤ 5	7.19
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-methyl-15-(2-methyl-4,5-dihydro-1H-naphtho[2,1-e]benzimidazol-7-yl)-3,5,11-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),2(6),4,7(12),8,10,14,16-octaene?

The IUPAC name of 4-methyl-15-(2-methyl-4,5-dihydro-1H-naphtho[2,1-e]benzimidazol-7-yl)-3,5,11-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),2(6),4,7(12),8,10,14,16-octaene (CID 118569274) is 4-methyl-15-(2-methyl-4,5-dihydro-1H-naphtho[2,1-e]benzimidazol-7-yl)-3,5,11-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),2(6),4,7(12),8,10,14,16-octaene.

What is the SMILES notation for 4-methyl-15-(2-methyl-4,5-dihydro-1H-naphtho[2,1-e]benzimidazol-7-yl)-3,5,11-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),2(6),4,7(12),8,10,14,16-octaene?

The canonical SMILES for 4-methyl-15-(2-methyl-4,5-dihydro-1H-naphtho[2,1-e]benzimidazol-7-yl)-3,5,11-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),2(6),4,7(12),8,10,14,16-octaene is Cc1nc2c3c(ccc2[nH]1)-c1ccc(-c2ccc4c(c2)c2ncccc2c2nc(C)[nH]c42)cc1CC3.

What is the InChIKey of 4-methyl-15-(2-methyl-4,5-dihydro-1H-naphtho[2,1-e]benzimidazol-7-yl)-3,5,11-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),2(6),4,7(12),8,10,14,16-octaene?

The InChIKey is LQXUKZVGZSYJRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H23N5/c1-16-33-27-12-11-22-21-8-5-18(14-20(21)7-10-23(22)29(27)34-16)19-6-9-24-26(15-19)28-25(4-3-13-32-28)31-30(24)35-17(2)36-31/h3-6,8-9,11-15H,7,10H2,1-2H3,(H,33,34)(H,35,36).

What are the key properties of 4-methyl-15-(2-methyl-4,5-dihydro-1H-naphtho[2,1-e]benzimidazol-7-yl)-3,5,11-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),2(6),4,7(12),8,10,14,16-octaene?

4-methyl-15-(2-methyl-4,5-dihydro-1H-naphtho[2,1-e]benzimidazol-7-yl)-3,5,11-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),2(6),4,7(12),8,10,14,16-octaene has a molecular weight of 465.56 g/mol, XLogP of 7.19, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 4-methyl-15-(2-methyl-4,5-dihydro-1H-naphtho[2,1-e]benzimidazol-7-yl)-3,5,11-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),2(6),4,7(12),8,10,14,16-octaene is sourced from PubChem (CID 118569274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).