2-chloro-5-(dimethylamino)-N-methyl-4-[4-[(7-oxo-6,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),2,4,10,12-pentaen-11-yl)methyl]piperazin-1-yl]benzamide;N-chloro-N-methyl-3-(methylamino)-4-[4-[(7-oxo-6,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),2,4,10,12-pentaen-11-yl)methyl]piperazin-1-yl]benzamide

C49H54Cl2N14O4 — CID 87207067

About 2-chloro-5-(dimethylamino)-N-methyl-4-[4-[(7-oxo-6,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),2,4,10,12-pentaen-11-yl)methyl]piperazin-1-yl]benzamide;N-chloro-N-methyl-3-(methylamino)-4-[4-[(7-oxo-6,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),2,4,10,12-pentaen-11-yl)methyl]piperazin-1-yl]benzamide

2-chloro-5-(dimethylamino)-N-methyl-4-[4-[(7-oxo-6,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),2,4,10,12-pentaen-11-yl)methyl]piperazin-1-yl]benzamide;N-chloro-N-methyl-3-(methylamino)-4-[4-[(7-oxo-6,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),2,4,10,12-pentaen-11-yl)methyl]piperazin-1-yl]benzamide (PubChem CID 87207067) has the molecular formula C49H54Cl2N14O4 and a molecular weight of 973.97 g/mol. Its IUPAC name is 2-chloro-5-(dimethylamino)-N-methyl-4-[4-[(7-oxo-6,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),2,4,10,12-pentaen-11-yl)methyl]piperazin-1-yl]benzamide;N-chloro-N-methyl-3-(methylamino)-4-[4-[(7-oxo-6,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),2,4,10,12-pentaen-11-yl)methyl]piperazin-1-yl]benzamide.

Molecular Properties

• Compound Name: 2-chloro-5-(dimethylamino)-N-methyl-4-[4-[(7-oxo-6,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),2,4,10,12-pentaen-11-yl)methyl]piperazin-1-yl]benzamide;N-chloro-N-methyl-3-(methylamino)-4-[4-[(7-oxo-6,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),2,4,10,12-pentaen-11-yl)methyl]piperazin-1-yl]benzamide
• PubChem CID: 87207067
• Molecular Formula: C49H54Cl2N14O4
• Molecular Weight: 973.97 g/mol
• Exact Mass: 972.38
• IUPAC Name: 2-chloro-5-(dimethylamino)-N-methyl-4-[4-[(7-oxo-6,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),2,4,10,12-pentaen-11-yl)methyl]piperazin-1-yl]benzamide;N-chloro-N-methyl-3-(methylamino)-4-[4-[(7-oxo-6,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),2,4,10,12-pentaen-11-yl)methyl]piperazin-1-yl]benzamide
• SMILES: CNC(=O)c1cc(N(C)C)c(N2CCN(Cc3cnc4c(c3)[nH]c(=O)n3cccc43)CC2)cc1Cl.CNc1cc(C(=O)N(C)Cl)ccc1N1CCN(Cc2cnc3c(c2)[nH]c(=O)n2cccc32)CC1
• InChI: InChI=1S/C25H28ClN7O2.C24H26ClN7O2/c1-27-24(34)17-12-21(30(2)3)22(13-18(17)26)32-9-7-31(8-10-32)15-16-11-19-23(28-14-16)20-5-4-6-33(20)25(35)29-19;1-26-18-13-17(23(33)29(2)25)5-6-20(18)31-10-8-30(9-11-31)15-16-12-19-22(27-14-16)21-4-3-7-32(21)24(34)28-19/h4-6,11-14H,7-10,15H2,1-3H3,(H,27,34)(H,29,35);3-7,12-14,26H,8-11,15H2,1-2H3,(H,28,34)
• InChIKey: LNUJQYBQMZVDCE-UHFFFAOYSA-N
• XLogP: 5.34
• TPSA: 177.96 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 14
• Rotatable Bonds: 10
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	973.97
LogP ≤ 5	5.34
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-chloro-5-(dimethylamino)-N-methyl-4-[4-[(7-oxo-6,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),2,4,10,12-pentaen-11-yl)methyl]piperazin-1-yl]benzamide;N-chloro-N-methyl-3-(methylamino)-4-[4-[(7-oxo-6,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),2,4,10,12-pentaen-11-yl)methyl]piperazin-1-yl]benzamide?

The IUPAC name of 2-chloro-5-(dimethylamino)-N-methyl-4-[4-[(7-oxo-6,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),2,4,10,12-pentaen-11-yl)methyl]piperazin-1-yl]benzamide;N-chloro-N-methyl-3-(methylamino)-4-[4-[(7-oxo-6,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),2,4,10,12-pentaen-11-yl)methyl]piperazin-1-yl]benzamide (CID 87207067) is 2-chloro-5-(dimethylamino)-N-methyl-4-[4-[(7-oxo-6,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),2,4,10,12-pentaen-11-yl)methyl]piperazin-1-yl]benzamide;N-chloro-N-methyl-3-(methylamino)-4-[4-[(7-oxo-6,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),2,4,10,12-pentaen-11-yl)methyl]piperazin-1-yl]benzamide.

What is the SMILES notation for 2-chloro-5-(dimethylamino)-N-methyl-4-[4-[(7-oxo-6,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),2,4,10,12-pentaen-11-yl)methyl]piperazin-1-yl]benzamide;N-chloro-N-methyl-3-(methylamino)-4-[4-[(7-oxo-6,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),2,4,10,12-pentaen-11-yl)methyl]piperazin-1-yl]benzamide?

The canonical SMILES for 2-chloro-5-(dimethylamino)-N-methyl-4-[4-[(7-oxo-6,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),2,4,10,12-pentaen-11-yl)methyl]piperazin-1-yl]benzamide;N-chloro-N-methyl-3-(methylamino)-4-[4-[(7-oxo-6,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),2,4,10,12-pentaen-11-yl)methyl]piperazin-1-yl]benzamide is CNC(=O)c1cc(N(C)C)c(N2CCN(Cc3cnc4c(c3)[nH]c(=O)n3cccc43)CC2)cc1Cl.CNc1cc(C(=O)N(C)Cl)ccc1N1CCN(Cc2cnc3c(c2)[nH]c(=O)n2cccc32)CC1.

What is the InChIKey of 2-chloro-5-(dimethylamino)-N-methyl-4-[4-[(7-oxo-6,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),2,4,10,12-pentaen-11-yl)methyl]piperazin-1-yl]benzamide;N-chloro-N-methyl-3-(methylamino)-4-[4-[(7-oxo-6,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),2,4,10,12-pentaen-11-yl)methyl]piperazin-1-yl]benzamide?

The InChIKey is LNUJQYBQMZVDCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28ClN7O2.C24H26ClN7O2/c1-27-24(34)17-12-21(30(2)3)22(13-18(17)26)32-9-7-31(8-10-32)15-16-11-19-23(28-14-16)20-5-4-6-33(20)25(35)29-19;1-26-18-13-17(23(33)29(2)25)5-6-20(18)31-10-8-30(9-11-31)15-16-12-19-22(27-14-16)21-4-3-7-32(21)24(34)28-19/h4-6,11-14H,7-10,15H2,1-3H3,(H,27,34)(H,29,35);3-7,12-14,26H,8-11,15H2,1-2H3,(H,28,34).

What are the key properties of 2-chloro-5-(dimethylamino)-N-methyl-4-[4-[(7-oxo-6,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),2,4,10,12-pentaen-11-yl)methyl]piperazin-1-yl]benzamide;N-chloro-N-methyl-3-(methylamino)-4-[4-[(7-oxo-6,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),2,4,10,12-pentaen-11-yl)methyl]piperazin-1-yl]benzamide?

2-chloro-5-(dimethylamino)-N-methyl-4-[4-[(7-oxo-6,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),2,4,10,12-pentaen-11-yl)methyl]piperazin-1-yl]benzamide;N-chloro-N-methyl-3-(methylamino)-4-[4-[(7-oxo-6,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),2,4,10,12-pentaen-11-yl)methyl]piperazin-1-yl]benzamide has a molecular weight of 973.97 g/mol, XLogP of 5.34, 10 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 2-chloro-5-(dimethylamino)-N-methyl-4-[4-[(7-oxo-6,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),2,4,10,12-pentaen-11-yl)methyl]piperazin-1-yl]benzamide;N-chloro-N-methyl-3-(methylamino)-4-[4-[(7-oxo-6,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),2,4,10,12-pentaen-11-yl)methyl]piperazin-1-yl]benzamide is sourced from PubChem (CID 87207067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).