N-[1-[[4-(4-methyl-11-phenyl-2,3,7,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-12-yl)phenyl]methyl]piperidin-4-yl]benzamide

C35H32N6O — CID 46941126

About N-[1-[[4-(4-methyl-11-phenyl-2,3,7,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-12-yl)phenyl]methyl]piperidin-4-yl]benzamide

N-[1-[[4-(4-methyl-11-phenyl-2,3,7,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-12-yl)phenyl]methyl]piperidin-4-yl]benzamide (PubChem CID 46941126) has the molecular formula C35H32N6O and a molecular weight of 552.68 g/mol. Its IUPAC name is N-[1-[[4-(4-methyl-11-phenyl-2,3,7,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-12-yl)phenyl]methyl]piperidin-4-yl]benzamide.

Molecular Properties

• Compound Name: N-[1-[[4-(4-methyl-11-phenyl-2,3,7,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-12-yl)phenyl]methyl]piperidin-4-yl]benzamide
• PubChem CID: 46941126
• Molecular Formula: C35H32N6O
• Molecular Weight: 552.68 g/mol
• Exact Mass: 552.26
• IUPAC Name: N-[1-[[4-(4-methyl-11-phenyl-2,3,7,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-12-yl)phenyl]methyl]piperidin-4-yl]benzamide
• SMILES: Cc1cc2ncc3cc(-c4ccccc4)c(-c4ccc(CN5CCC(NC(=O)c6ccccc6)CC5)cc4)nc3n2n1
• InChI: InChI=1S/C35H32N6O/c1-24-20-32-36-22-29-21-31(26-8-4-2-5-9-26)33(38-34(29)41(32)39-24)27-14-12-25(13-15-27)23-40-18-16-30(17-19-40)37-35(42)28-10-6-3-7-11-28/h2-15,20-22,30H,16-19,23H2,1H3,(H,37,42)
• InChIKey: DHHWDQAXKLSSGE-UHFFFAOYSA-N
• XLogP: 6.31
• TPSA: 75.42 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	552.68
LogP ≤ 5	6.31
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[1-[[4-(4-methyl-11-phenyl-2,3,7,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-12-yl)phenyl]methyl]piperidin-4-yl]benzamide?

The IUPAC name of N-[1-[[4-(4-methyl-11-phenyl-2,3,7,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-12-yl)phenyl]methyl]piperidin-4-yl]benzamide (CID 46941126) is N-[1-[[4-(4-methyl-11-phenyl-2,3,7,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-12-yl)phenyl]methyl]piperidin-4-yl]benzamide.

What is the SMILES notation for N-[1-[[4-(4-methyl-11-phenyl-2,3,7,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-12-yl)phenyl]methyl]piperidin-4-yl]benzamide?

The canonical SMILES for N-[1-[[4-(4-methyl-11-phenyl-2,3,7,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-12-yl)phenyl]methyl]piperidin-4-yl]benzamide is Cc1cc2ncc3cc(-c4ccccc4)c(-c4ccc(CN5CCC(NC(=O)c6ccccc6)CC5)cc4)nc3n2n1.

What is the InChIKey of N-[1-[[4-(4-methyl-11-phenyl-2,3,7,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-12-yl)phenyl]methyl]piperidin-4-yl]benzamide?

The InChIKey is DHHWDQAXKLSSGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H32N6O/c1-24-20-32-36-22-29-21-31(26-8-4-2-5-9-26)33(38-34(29)41(32)39-24)27-14-12-25(13-15-27)23-40-18-16-30(17-19-40)37-35(42)28-10-6-3-7-11-28/h2-15,20-22,30H,16-19,23H2,1H3,(H,37,42).

What are the key properties of N-[1-[[4-(4-methyl-11-phenyl-2,3,7,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-12-yl)phenyl]methyl]piperidin-4-yl]benzamide?

N-[1-[[4-(4-methyl-11-phenyl-2,3,7,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-12-yl)phenyl]methyl]piperidin-4-yl]benzamide has a molecular weight of 552.68 g/mol, XLogP of 6.31, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-[[4-(4-methyl-11-phenyl-2,3,7,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-12-yl)phenyl]methyl]piperidin-4-yl]benzamide is sourced from PubChem (CID 46941126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).