9-(2,6-dimethylphenyl)-4-[3-methoxy-4-[3-(4-methylpiperazin-1-yl)propoxy]anilino]-1,3,5,9,11-pentazatetracyclo[8.7.0.02,7.012,17]heptadeca-2,4,6,10,12,14,16-heptaen-8-one

C35H38N8O3 — CID 11331007

About 9-(2,6-dimethylphenyl)-4-[3-methoxy-4-[3-(4-methylpiperazin-1-yl)propoxy]anilino]-1,3,5,9,11-pentazatetracyclo[8.7.0.02,7.012,17]heptadeca-2,4,6,10,12,14,16-heptaen-8-one

9-(2,6-dimethylphenyl)-4-[3-methoxy-4-[3-(4-methylpiperazin-1-yl)propoxy]anilino]-1,3,5,9,11-pentazatetracyclo[8.7.0.02,7.012,17]heptadeca-2,4,6,10,12,14,16-heptaen-8-one (PubChem CID 11331007) has the molecular formula C35H38N8O3 and a molecular weight of 618.74 g/mol. Its IUPAC name is 9-(2,6-dimethylphenyl)-4-[3-methoxy-4-[3-(4-methylpiperazin-1-yl)propoxy]anilino]-1,3,5,9,11-pentazatetracyclo[8.7.0.02,7.012,17]heptadeca-2,4,6,10,12,14,16-heptaen-8-one.

Molecular Properties

• Compound Name: 9-(2,6-dimethylphenyl)-4-[3-methoxy-4-[3-(4-methylpiperazin-1-yl)propoxy]anilino]-1,3,5,9,11-pentazatetracyclo[8.7.0.02,7.012,17]heptadeca-2,4,6,10,12,14,16-heptaen-8-one
• PubChem CID: 11331007
• Molecular Formula: C35H38N8O3
• Molecular Weight: 618.74 g/mol
• Exact Mass: 618.31
• IUPAC Name: 9-(2,6-dimethylphenyl)-4-[3-methoxy-4-[3-(4-methylpiperazin-1-yl)propoxy]anilino]-1,3,5,9,11-pentazatetracyclo[8.7.0.02,7.012,17]heptadeca-2,4,6,10,12,14,16-heptaen-8-one
• SMILES: COc1cc(Nc2ncc3c(=O)n(-c4c(C)cccc4C)c4nc5ccccc5n4c3n2)ccc1OCCCN1CCN(C)CC1
• InChI: InChI=1S/C35H38N8O3/c1-23-9-7-10-24(2)31(23)43-33(44)26-22-36-34(39-32(26)42-28-12-6-5-11-27(28)38-35(42)43)37-25-13-14-29(30(21-25)45-4)46-20-8-15-41-18-16-40(3)17-19-41/h5-7,9-14,21-22H,8,15-20H2,1-4H3,(H,36,37,39)
• InChIKey: XIAPVNDAOMFCDE-UHFFFAOYSA-N
• XLogP: 4.97
• TPSA: 102.05 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	618.74
LogP ≤ 5	4.97
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 9-(2,6-dimethylphenyl)-4-[3-methoxy-4-[3-(4-methylpiperazin-1-yl)propoxy]anilino]-1,3,5,9,11-pentazatetracyclo[8.7.0.02,7.012,17]heptadeca-2,4,6,10,12,14,16-heptaen-8-one?

The IUPAC name of 9-(2,6-dimethylphenyl)-4-[3-methoxy-4-[3-(4-methylpiperazin-1-yl)propoxy]anilino]-1,3,5,9,11-pentazatetracyclo[8.7.0.02,7.012,17]heptadeca-2,4,6,10,12,14,16-heptaen-8-one (CID 11331007) is 9-(2,6-dimethylphenyl)-4-[3-methoxy-4-[3-(4-methylpiperazin-1-yl)propoxy]anilino]-1,3,5,9,11-pentazatetracyclo[8.7.0.02,7.012,17]heptadeca-2,4,6,10,12,14,16-heptaen-8-one.

What is the SMILES notation for 9-(2,6-dimethylphenyl)-4-[3-methoxy-4-[3-(4-methylpiperazin-1-yl)propoxy]anilino]-1,3,5,9,11-pentazatetracyclo[8.7.0.02,7.012,17]heptadeca-2,4,6,10,12,14,16-heptaen-8-one?

The canonical SMILES for 9-(2,6-dimethylphenyl)-4-[3-methoxy-4-[3-(4-methylpiperazin-1-yl)propoxy]anilino]-1,3,5,9,11-pentazatetracyclo[8.7.0.02,7.012,17]heptadeca-2,4,6,10,12,14,16-heptaen-8-one is COc1cc(Nc2ncc3c(=O)n(-c4c(C)cccc4C)c4nc5ccccc5n4c3n2)ccc1OCCCN1CCN(C)CC1.

What is the InChIKey of 9-(2,6-dimethylphenyl)-4-[3-methoxy-4-[3-(4-methylpiperazin-1-yl)propoxy]anilino]-1,3,5,9,11-pentazatetracyclo[8.7.0.02,7.012,17]heptadeca-2,4,6,10,12,14,16-heptaen-8-one?

The InChIKey is XIAPVNDAOMFCDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H38N8O3/c1-23-9-7-10-24(2)31(23)43-33(44)26-22-36-34(39-32(26)42-28-12-6-5-11-27(28)38-35(42)43)37-25-13-14-29(30(21-25)45-4)46-20-8-15-41-18-16-40(3)17-19-41/h5-7,9-14,21-22H,8,15-20H2,1-4H3,(H,36,37,39).

What are the key properties of 9-(2,6-dimethylphenyl)-4-[3-methoxy-4-[3-(4-methylpiperazin-1-yl)propoxy]anilino]-1,3,5,9,11-pentazatetracyclo[8.7.0.02,7.012,17]heptadeca-2,4,6,10,12,14,16-heptaen-8-one?

9-(2,6-dimethylphenyl)-4-[3-methoxy-4-[3-(4-methylpiperazin-1-yl)propoxy]anilino]-1,3,5,9,11-pentazatetracyclo[8.7.0.02,7.012,17]heptadeca-2,4,6,10,12,14,16-heptaen-8-one has a molecular weight of 618.74 g/mol, XLogP of 4.97, 9 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 9-(2,6-dimethylphenyl)-4-[3-methoxy-4-[3-(4-methylpiperazin-1-yl)propoxy]anilino]-1,3,5,9,11-pentazatetracyclo[8.7.0.02,7.012,17]heptadeca-2,4,6,10,12,14,16-heptaen-8-one is sourced from PubChem (CID 11331007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).