N-(1H-benzimidazol-2-ylmethyl)-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]piperidine-4-carboxamide

C37H34N8O — CID 46940496

About N-(1H-benzimidazol-2-ylmethyl)-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]piperidine-4-carboxamide

N-(1H-benzimidazol-2-ylmethyl)-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]piperidine-4-carboxamide (PubChem CID 46940496) has the molecular formula C37H34N8O and a molecular weight of 606.73 g/mol. Its IUPAC name is N-(1H-benzimidazol-2-ylmethyl)-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]piperidine-4-carboxamide.

Molecular Properties

• Compound Name: N-(1H-benzimidazol-2-ylmethyl)-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]piperidine-4-carboxamide
• PubChem CID: 46940496
• Molecular Formula: C37H34N8O
• Molecular Weight: 606.73 g/mol
• Exact Mass: 606.29
• IUPAC Name: N-(1H-benzimidazol-2-ylmethyl)-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]piperidine-4-carboxamide
• SMILES: Cc1cc2ncc3cc(-c4ccccc4)c(-c4ccc(CN5CCC(C(=O)NCc6nc7ccccc7[nH]6)CC5)cc4)nc3n2n1
• InChI: InChI=1S/C37H34N8O/c1-24-19-34-38-21-29-20-30(26-7-3-2-4-8-26)35(42-36(29)45(34)43-24)27-13-11-25(12-14-27)23-44-17-15-28(16-18-44)37(46)39-22-33-40-31-9-5-6-10-32(31)41-33/h2-14,19-21,28H,15-18,22-23H2,1H3,(H,39,46)(H,40,41)
• InChIKey: QWELHSOTIDYRCL-UHFFFAOYSA-N
• XLogP: 6.32
• TPSA: 104.10 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	606.73
LogP ≤ 5	6.32
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-(1H-benzimidazol-2-ylmethyl)-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]piperidine-4-carboxamide?

The IUPAC name of N-(1H-benzimidazol-2-ylmethyl)-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]piperidine-4-carboxamide (CID 46940496) is N-(1H-benzimidazol-2-ylmethyl)-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]piperidine-4-carboxamide.

What is the SMILES notation for N-(1H-benzimidazol-2-ylmethyl)-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]piperidine-4-carboxamide?

The canonical SMILES for N-(1H-benzimidazol-2-ylmethyl)-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]piperidine-4-carboxamide is Cc1cc2ncc3cc(-c4ccccc4)c(-c4ccc(CN5CCC(C(=O)NCc6nc7ccccc7[nH]6)CC5)cc4)nc3n2n1.

What is the InChIKey of N-(1H-benzimidazol-2-ylmethyl)-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]piperidine-4-carboxamide?

The InChIKey is QWELHSOTIDYRCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H34N8O/c1-24-19-34-38-21-29-20-30(26-7-3-2-4-8-26)35(42-36(29)45(34)43-24)27-13-11-25(12-14-27)23-44-17-15-28(16-18-44)37(46)39-22-33-40-31-9-5-6-10-32(31)41-33/h2-14,19-21,28H,15-18,22-23H2,1H3,(H,39,46)(H,40,41).

What are the key properties of N-(1H-benzimidazol-2-ylmethyl)-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]piperidine-4-carboxamide?

N-(1H-benzimidazol-2-ylmethyl)-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]piperidine-4-carboxamide has a molecular weight of 606.73 g/mol, XLogP of 6.32, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-(1H-benzimidazol-2-ylmethyl)-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]piperidine-4-carboxamide is sourced from PubChem (CID 46940496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).