1'-[(6-chloro-1-pentylbenzimidazol-2-yl)methyl]-N-(4,4-dimethylpentan-2-yl)-N-methyl-2'-methylidenespiro[piperidine-4,3'-pyrrolo[2,3-c]pyridine]-1-amine;ethane;ethene

C39H63ClN6 — CID 156650098

About 1'-[(6-chloro-1-pentylbenzimidazol-2-yl)methyl]-N-(4,4-dimethylpentan-2-yl)-N-methyl-2'-methylidenespiro[piperidine-4,3'-pyrrolo[2,3-c]pyridine]-1-amine;ethane;ethene

1'-[(6-chloro-1-pentylbenzimidazol-2-yl)methyl]-N-(4,4-dimethylpentan-2-yl)-N-methyl-2'-methylidenespiro[piperidine-4,3'-pyrrolo[2,3-c]pyridine]-1-amine;ethane;ethene (PubChem CID 156650098) has the molecular formula C39H63ClN6 and a molecular weight of 651.43 g/mol. Its IUPAC name is 1'-[(6-chloro-1-pentylbenzimidazol-2-yl)methyl]-N-(4,4-dimethylpentan-2-yl)-N-methyl-2'-methylidenespiro[piperidine-4,3'-pyrrolo[2,3-c]pyridine]-1-amine;ethane;ethene.

Molecular Properties

• Compound Name: 1'-[(6-chloro-1-pentylbenzimidazol-2-yl)methyl]-N-(4,4-dimethylpentan-2-yl)-N-methyl-2'-methylidenespiro[piperidine-4,3'-pyrrolo[2,3-c]pyridine]-1-amine;ethane;ethene
• PubChem CID: 156650098
• Molecular Formula: C39H63ClN6
• Molecular Weight: 651.43 g/mol
• Exact Mass: 650.48
• IUPAC Name: 1'-[(6-chloro-1-pentylbenzimidazol-2-yl)methyl]-N-(4,4-dimethylpentan-2-yl)-N-methyl-2'-methylidenespiro[piperidine-4,3'-pyrrolo[2,3-c]pyridine]-1-amine;ethane;ethene
• SMILES: C=C.C=C1N(Cc2nc3ccc(Cl)cc3n2CCCCC)c2cnccc2C12CCN(N(C)C(C)CC(C)(C)C)CC2.CC.CC
• InChI: InChI=1S/C33H47ClN6.2C2H6.C2H4/c1-8-9-10-17-39-29-20-26(34)11-12-28(29)36-31(39)23-40-25(3)33(27-13-16-35-22-30(27)40)14-18-38(19-15-33)37(7)24(2)21-32(4,5)6;3*1-2/h11-13,16,20,22,24H,3,8-10,14-15,17-19,21,23H2,1-2,4-7H3;2*1-2H3;1-2H2
• InChIKey: REPXGTPGLWKWCE-UHFFFAOYSA-N
• XLogP: 10.67
• TPSA: 40.43 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	651.43
LogP ≤ 5	10.67
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1'-[(6-chloro-1-pentylbenzimidazol-2-yl)methyl]-N-(4,4-dimethylpentan-2-yl)-N-methyl-2'-methylidenespiro[piperidine-4,3'-pyrrolo[2,3-c]pyridine]-1-amine;ethane;ethene?

The IUPAC name of 1'-[(6-chloro-1-pentylbenzimidazol-2-yl)methyl]-N-(4,4-dimethylpentan-2-yl)-N-methyl-2'-methylidenespiro[piperidine-4,3'-pyrrolo[2,3-c]pyridine]-1-amine;ethane;ethene (CID 156650098) is 1'-[(6-chloro-1-pentylbenzimidazol-2-yl)methyl]-N-(4,4-dimethylpentan-2-yl)-N-methyl-2'-methylidenespiro[piperidine-4,3'-pyrrolo[2,3-c]pyridine]-1-amine;ethane;ethene.

What is the SMILES notation for 1'-[(6-chloro-1-pentylbenzimidazol-2-yl)methyl]-N-(4,4-dimethylpentan-2-yl)-N-methyl-2'-methylidenespiro[piperidine-4,3'-pyrrolo[2,3-c]pyridine]-1-amine;ethane;ethene?

The canonical SMILES for 1'-[(6-chloro-1-pentylbenzimidazol-2-yl)methyl]-N-(4,4-dimethylpentan-2-yl)-N-methyl-2'-methylidenespiro[piperidine-4,3'-pyrrolo[2,3-c]pyridine]-1-amine;ethane;ethene is C=C.C=C1N(Cc2nc3ccc(Cl)cc3n2CCCCC)c2cnccc2C12CCN(N(C)C(C)CC(C)(C)C)CC2.CC.CC.

What is the InChIKey of 1'-[(6-chloro-1-pentylbenzimidazol-2-yl)methyl]-N-(4,4-dimethylpentan-2-yl)-N-methyl-2'-methylidenespiro[piperidine-4,3'-pyrrolo[2,3-c]pyridine]-1-amine;ethane;ethene?

The InChIKey is REPXGTPGLWKWCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H47ClN6.2C2H6.C2H4/c1-8-9-10-17-39-29-20-26(34)11-12-28(29)36-31(39)23-40-25(3)33(27-13-16-35-22-30(27)40)14-18-38(19-15-33)37(7)24(2)21-32(4,5)6;3*1-2/h11-13,16,20,22,24H,3,8-10,14-15,17-19,21,23H2,1-2,4-7H3;2*1-2H3;1-2H2.

What are the key properties of 1'-[(6-chloro-1-pentylbenzimidazol-2-yl)methyl]-N-(4,4-dimethylpentan-2-yl)-N-methyl-2'-methylidenespiro[piperidine-4,3'-pyrrolo[2,3-c]pyridine]-1-amine;ethane;ethene?

1'-[(6-chloro-1-pentylbenzimidazol-2-yl)methyl]-N-(4,4-dimethylpentan-2-yl)-N-methyl-2'-methylidenespiro[piperidine-4,3'-pyrrolo[2,3-c]pyridine]-1-amine;ethane;ethene has a molecular weight of 651.43 g/mol, XLogP of 10.67, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1'-[(6-chloro-1-pentylbenzimidazol-2-yl)methyl]-N-(4,4-dimethylpentan-2-yl)-N-methyl-2'-methylidenespiro[piperidine-4,3'-pyrrolo[2,3-c]pyridine]-1-amine;ethane;ethene is sourced from PubChem (CID 156650098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).