12-[3-chloro-5-methyl-4-(4-methylpiperazin-1-yl)anilino]-7-(2,6-dichlorophenyl)-3,6,7,11,13-pentazatricyclo[7.4.0.02,6]trideca-1(13),2,4,9,11-pentaen-8-one

C26H23Cl3N8O — CID 142514675

About 12-[3-chloro-5-methyl-4-(4-methylpiperazin-1-yl)anilino]-7-(2,6-dichlorophenyl)-3,6,7,11,13-pentazatricyclo[7.4.0.02,6]trideca-1(13),2,4,9,11-pentaen-8-one

12-[3-chloro-5-methyl-4-(4-methylpiperazin-1-yl)anilino]-7-(2,6-dichlorophenyl)-3,6,7,11,13-pentazatricyclo[7.4.0.02,6]trideca-1(13),2,4,9,11-pentaen-8-one (PubChem CID 142514675) has the molecular formula C26H23Cl3N8O and a molecular weight of 569.88 g/mol. Its IUPAC name is 12-[3-chloro-5-methyl-4-(4-methylpiperazin-1-yl)anilino]-7-(2,6-dichlorophenyl)-3,6,7,11,13-pentazatricyclo[7.4.0.02,6]trideca-1(13),2,4,9,11-pentaen-8-one.

Molecular Properties

• Compound Name: 12-[3-chloro-5-methyl-4-(4-methylpiperazin-1-yl)anilino]-7-(2,6-dichlorophenyl)-3,6,7,11,13-pentazatricyclo[7.4.0.02,6]trideca-1(13),2,4,9,11-pentaen-8-one
• PubChem CID: 142514675
• Molecular Formula: C26H23Cl3N8O
• Molecular Weight: 569.88 g/mol
• Exact Mass: 568.11
• IUPAC Name: 12-[3-chloro-5-methyl-4-(4-methylpiperazin-1-yl)anilino]-7-(2,6-dichlorophenyl)-3,6,7,11,13-pentazatricyclo[7.4.0.02,6]trideca-1(13),2,4,9,11-pentaen-8-one
• SMILES: Cc1cc(Nc2ncc3c(=O)n(-c4c(Cl)cccc4Cl)n4ccnc4c3n2)cc(Cl)c1N1CCN(C)CC1
• InChI: InChI=1S/C26H23Cl3N8O/c1-15-12-16(13-20(29)22(15)35-10-8-34(2)9-11-35)32-26-31-14-17-21(33-26)24-30-6-7-36(24)37(25(17)38)23-18(27)4-3-5-19(23)28/h3-7,12-14H,8-11H2,1-2H3,(H,31,32,33)
• InChIKey: LURZFNXBTDBJFU-UHFFFAOYSA-N
• XLogP: 5.19
• TPSA: 83.59 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 4
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	569.88
LogP ≤ 5	5.19
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 12-[3-chloro-5-methyl-4-(4-methylpiperazin-1-yl)anilino]-7-(2,6-dichlorophenyl)-3,6,7,11,13-pentazatricyclo[7.4.0.02,6]trideca-1(13),2,4,9,11-pentaen-8-one?

The IUPAC name of 12-[3-chloro-5-methyl-4-(4-methylpiperazin-1-yl)anilino]-7-(2,6-dichlorophenyl)-3,6,7,11,13-pentazatricyclo[7.4.0.02,6]trideca-1(13),2,4,9,11-pentaen-8-one (CID 142514675) is 12-[3-chloro-5-methyl-4-(4-methylpiperazin-1-yl)anilino]-7-(2,6-dichlorophenyl)-3,6,7,11,13-pentazatricyclo[7.4.0.02,6]trideca-1(13),2,4,9,11-pentaen-8-one.

What is the SMILES notation for 12-[3-chloro-5-methyl-4-(4-methylpiperazin-1-yl)anilino]-7-(2,6-dichlorophenyl)-3,6,7,11,13-pentazatricyclo[7.4.0.02,6]trideca-1(13),2,4,9,11-pentaen-8-one?

The canonical SMILES for 12-[3-chloro-5-methyl-4-(4-methylpiperazin-1-yl)anilino]-7-(2,6-dichlorophenyl)-3,6,7,11,13-pentazatricyclo[7.4.0.02,6]trideca-1(13),2,4,9,11-pentaen-8-one is Cc1cc(Nc2ncc3c(=O)n(-c4c(Cl)cccc4Cl)n4ccnc4c3n2)cc(Cl)c1N1CCN(C)CC1.

What is the InChIKey of 12-[3-chloro-5-methyl-4-(4-methylpiperazin-1-yl)anilino]-7-(2,6-dichlorophenyl)-3,6,7,11,13-pentazatricyclo[7.4.0.02,6]trideca-1(13),2,4,9,11-pentaen-8-one?

The InChIKey is LURZFNXBTDBJFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23Cl3N8O/c1-15-12-16(13-20(29)22(15)35-10-8-34(2)9-11-35)32-26-31-14-17-21(33-26)24-30-6-7-36(24)37(25(17)38)23-18(27)4-3-5-19(23)28/h3-7,12-14H,8-11H2,1-2H3,(H,31,32,33).

What are the key properties of 12-[3-chloro-5-methyl-4-(4-methylpiperazin-1-yl)anilino]-7-(2,6-dichlorophenyl)-3,6,7,11,13-pentazatricyclo[7.4.0.02,6]trideca-1(13),2,4,9,11-pentaen-8-one?

12-[3-chloro-5-methyl-4-(4-methylpiperazin-1-yl)anilino]-7-(2,6-dichlorophenyl)-3,6,7,11,13-pentazatricyclo[7.4.0.02,6]trideca-1(13),2,4,9,11-pentaen-8-one has a molecular weight of 569.88 g/mol, XLogP of 5.19, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 12-[3-chloro-5-methyl-4-(4-methylpiperazin-1-yl)anilino]-7-(2,6-dichlorophenyl)-3,6,7,11,13-pentazatricyclo[7.4.0.02,6]trideca-1(13),2,4,9,11-pentaen-8-one is sourced from PubChem (CID 142514675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).