(Z)-2-amino-1-[1'-[[5-chloro-1-(4-fluorobutyl)benzimidazol-2-yl]methyl]-2'-methylidenespiro[piperidine-4,3'-pyrrolo[2,3-c]pyridine]-1-yl]-4-[2-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]ethylimino]but-2-en-1-one

C39H49ClFN7O5 — CID 156649818

About (Z)-2-amino-1-[1'-[[5-chloro-1-(4-fluorobutyl)benzimidazol-2-yl]methyl]-2'-methylidenespiro[piperidine-4,3'-pyrrolo[2,3-c]pyridine]-1-yl]-4-[2-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]ethylimino]but-2-en-1-one

(Z)-2-amino-1-[1'-[[5-chloro-1-(4-fluorobutyl)benzimidazol-2-yl]methyl]-2'-methylidenespiro[piperidine-4,3'-pyrrolo[2,3-c]pyridine]-1-yl]-4-[2-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]ethylimino]but-2-en-1-one (PubChem CID 156649818) has the molecular formula C39H49ClFN7O5 and a molecular weight of 750.32 g/mol. Its IUPAC name is (Z)-2-amino-1-[1'-[[5-chloro-1-(4-fluorobutyl)benzimidazol-2-yl]methyl]-2'-methylidenespiro[piperidine-4,3'-pyrrolo[2,3-c]pyridine]-1-yl]-4-[2-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]ethylimino]but-2-en-1-one.

Molecular Properties

• Compound Name: (Z)-2-amino-1-[1'-[[5-chloro-1-(4-fluorobutyl)benzimidazol-2-yl]methyl]-2'-methylidenespiro[piperidine-4,3'-pyrrolo[2,3-c]pyridine]-1-yl]-4-[2-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]ethylimino]but-2-en-1-one
• PubChem CID: 156649818
• Molecular Formula: C39H49ClFN7O5
• Molecular Weight: 750.32 g/mol
• Exact Mass: 749.35
• IUPAC Name: (Z)-2-amino-1-[1'-[[5-chloro-1-(4-fluorobutyl)benzimidazol-2-yl]methyl]-2'-methylidenespiro[piperidine-4,3'-pyrrolo[2,3-c]pyridine]-1-yl]-4-[2-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]ethylimino]but-2-en-1-one
• SMILES: C#CCOCCOCCOCCOCC/N=C/C=C(\N)C(=O)N1CCC2(CC1)C(=C)N(Cc1nc3cc(Cl)ccc3n1CCCCF)c1cnccc12
• InChI: InChI=1S/C39H49ClFN7O5/c1-3-19-50-21-23-52-25-26-53-24-22-51-20-15-43-14-9-33(42)38(49)46-17-10-39(11-18-46)30(2)48(36-28-44-13-8-32(36)39)29-37-45-34-27-31(40)6-7-35(34)47(37)16-5-4-12-41/h1,6-9,13-14,27-28H,2,4-5,10-12,15-26,29,42H2/b33-9-,43-14+
• InChIKey: AKVPHQQLFVICIF-XAXPBLSYSA-N
• XLogP: 4.84
• TPSA: 129.56 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 21
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	750.32
LogP ≤ 5	4.84
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (Z)-2-amino-1-[1'-[[5-chloro-1-(4-fluorobutyl)benzimidazol-2-yl]methyl]-2'-methylidenespiro[piperidine-4,3'-pyrrolo[2,3-c]pyridine]-1-yl]-4-[2-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]ethylimino]but-2-en-1-one?

The IUPAC name of (Z)-2-amino-1-[1'-[[5-chloro-1-(4-fluorobutyl)benzimidazol-2-yl]methyl]-2'-methylidenespiro[piperidine-4,3'-pyrrolo[2,3-c]pyridine]-1-yl]-4-[2-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]ethylimino]but-2-en-1-one (CID 156649818) is (Z)-2-amino-1-[1'-[[5-chloro-1-(4-fluorobutyl)benzimidazol-2-yl]methyl]-2'-methylidenespiro[piperidine-4,3'-pyrrolo[2,3-c]pyridine]-1-yl]-4-[2-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]ethylimino]but-2-en-1-one.

What is the SMILES notation for (Z)-2-amino-1-[1'-[[5-chloro-1-(4-fluorobutyl)benzimidazol-2-yl]methyl]-2'-methylidenespiro[piperidine-4,3'-pyrrolo[2,3-c]pyridine]-1-yl]-4-[2-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]ethylimino]but-2-en-1-one?

The canonical SMILES for (Z)-2-amino-1-[1'-[[5-chloro-1-(4-fluorobutyl)benzimidazol-2-yl]methyl]-2'-methylidenespiro[piperidine-4,3'-pyrrolo[2,3-c]pyridine]-1-yl]-4-[2-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]ethylimino]but-2-en-1-one is C#CCOCCOCCOCCOCC/N=C/C=C(\N)C(=O)N1CCC2(CC1)C(=C)N(Cc1nc3cc(Cl)ccc3n1CCCCF)c1cnccc12.

What is the InChIKey of (Z)-2-amino-1-[1'-[[5-chloro-1-(4-fluorobutyl)benzimidazol-2-yl]methyl]-2'-methylidenespiro[piperidine-4,3'-pyrrolo[2,3-c]pyridine]-1-yl]-4-[2-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]ethylimino]but-2-en-1-one?

The InChIKey is AKVPHQQLFVICIF-XAXPBLSYSA-N. The full InChI is InChI=1S/C39H49ClFN7O5/c1-3-19-50-21-23-52-25-26-53-24-22-51-20-15-43-14-9-33(42)38(49)46-17-10-39(11-18-46)30(2)48(36-28-44-13-8-32(36)39)29-37-45-34-27-31(40)6-7-35(34)47(37)16-5-4-12-41/h1,6-9,13-14,27-28H,2,4-5,10-12,15-26,29,42H2/b33-9-,43-14+.

What are the key properties of (Z)-2-amino-1-[1'-[[5-chloro-1-(4-fluorobutyl)benzimidazol-2-yl]methyl]-2'-methylidenespiro[piperidine-4,3'-pyrrolo[2,3-c]pyridine]-1-yl]-4-[2-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]ethylimino]but-2-en-1-one?

(Z)-2-amino-1-[1'-[[5-chloro-1-(4-fluorobutyl)benzimidazol-2-yl]methyl]-2'-methylidenespiro[piperidine-4,3'-pyrrolo[2,3-c]pyridine]-1-yl]-4-[2-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]ethylimino]but-2-en-1-one has a molecular weight of 750.32 g/mol, XLogP of 4.84, 21 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (Z)-2-amino-1-[1'-[[5-chloro-1-(4-fluorobutyl)benzimidazol-2-yl]methyl]-2'-methylidenespiro[piperidine-4,3'-pyrrolo[2,3-c]pyridine]-1-yl]-4-[2-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]ethylimino]but-2-en-1-one is sourced from PubChem (CID 156649818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).