propan-2-yl 1'-[[5-chloro-1-(3-cyanopropyl)benzimidazol-2-yl]methyl]-2'-oxospiro[piperidine-4,3'-pyrrolo[2,3-c]pyridine]-1-carboxylate

C27H29ClN6O3 — CID 118371503

About propan-2-yl 1'-[[5-chloro-1-(3-cyanopropyl)benzimidazol-2-yl]methyl]-2'-oxospiro[piperidine-4,3'-pyrrolo[2,3-c]pyridine]-1-carboxylate

propan-2-yl 1'-[[5-chloro-1-(3-cyanopropyl)benzimidazol-2-yl]methyl]-2'-oxospiro[piperidine-4,3'-pyrrolo[2,3-c]pyridine]-1-carboxylate (PubChem CID 118371503) has the molecular formula C27H29ClN6O3 and a molecular weight of 521.02 g/mol. Its IUPAC name is propan-2-yl 1'-[[5-chloro-1-(3-cyanopropyl)benzimidazol-2-yl]methyl]-2'-oxospiro[piperidine-4,3'-pyrrolo[2,3-c]pyridine]-1-carboxylate.

Molecular Properties

• Compound Name: propan-2-yl 1'-[[5-chloro-1-(3-cyanopropyl)benzimidazol-2-yl]methyl]-2'-oxospiro[piperidine-4,3'-pyrrolo[2,3-c]pyridine]-1-carboxylate
• PubChem CID: 118371503
• Molecular Formula: C27H29ClN6O3
• Molecular Weight: 521.02 g/mol
• Exact Mass: 520.20
• IUPAC Name: propan-2-yl 1'-[[5-chloro-1-(3-cyanopropyl)benzimidazol-2-yl]methyl]-2'-oxospiro[piperidine-4,3'-pyrrolo[2,3-c]pyridine]-1-carboxylate
• SMILES: CC(C)OC(=O)N1CCC2(CC1)C(=O)N(Cc1nc3cc(Cl)ccc3n1CCCC#N)c1cnccc12
• InChI: InChI=1S/C27H29ClN6O3/c1-18(2)37-26(36)32-13-8-27(9-14-32)20-7-11-30-16-23(20)34(25(27)35)17-24-31-21-15-19(28)5-6-22(21)33(24)12-4-3-10-29/h5-7,11,15-16,18H,3-4,8-9,12-14,17H2,1-2H3
• InChIKey: YUJXDSOCGKAYBF-UHFFFAOYSA-N
• XLogP: 4.81
• TPSA: 104.35 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	521.02
LogP ≤ 5	4.81
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 1'-[[5-chloro-1-(3-cyanopropyl)benzimidazol-2-yl]methyl]-2'-oxospiro[piperidine-4,3'-pyrrolo[2,3-c]pyridine]-1-carboxylate?

The IUPAC name of propan-2-yl 1'-[[5-chloro-1-(3-cyanopropyl)benzimidazol-2-yl]methyl]-2'-oxospiro[piperidine-4,3'-pyrrolo[2,3-c]pyridine]-1-carboxylate (CID 118371503) is propan-2-yl 1'-[[5-chloro-1-(3-cyanopropyl)benzimidazol-2-yl]methyl]-2'-oxospiro[piperidine-4,3'-pyrrolo[2,3-c]pyridine]-1-carboxylate.

What is the SMILES notation for propan-2-yl 1'-[[5-chloro-1-(3-cyanopropyl)benzimidazol-2-yl]methyl]-2'-oxospiro[piperidine-4,3'-pyrrolo[2,3-c]pyridine]-1-carboxylate?

The canonical SMILES for propan-2-yl 1'-[[5-chloro-1-(3-cyanopropyl)benzimidazol-2-yl]methyl]-2'-oxospiro[piperidine-4,3'-pyrrolo[2,3-c]pyridine]-1-carboxylate is CC(C)OC(=O)N1CCC2(CC1)C(=O)N(Cc1nc3cc(Cl)ccc3n1CCCC#N)c1cnccc12.

What is the InChIKey of propan-2-yl 1'-[[5-chloro-1-(3-cyanopropyl)benzimidazol-2-yl]methyl]-2'-oxospiro[piperidine-4,3'-pyrrolo[2,3-c]pyridine]-1-carboxylate?

The InChIKey is YUJXDSOCGKAYBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29ClN6O3/c1-18(2)37-26(36)32-13-8-27(9-14-32)20-7-11-30-16-23(20)34(25(27)35)17-24-31-21-15-19(28)5-6-22(21)33(24)12-4-3-10-29/h5-7,11,15-16,18H,3-4,8-9,12-14,17H2,1-2H3.

What are the key properties of propan-2-yl 1'-[[5-chloro-1-(3-cyanopropyl)benzimidazol-2-yl]methyl]-2'-oxospiro[piperidine-4,3'-pyrrolo[2,3-c]pyridine]-1-carboxylate?

propan-2-yl 1'-[[5-chloro-1-(3-cyanopropyl)benzimidazol-2-yl]methyl]-2'-oxospiro[piperidine-4,3'-pyrrolo[2,3-c]pyridine]-1-carboxylate has a molecular weight of 521.02 g/mol, XLogP of 4.81, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for propan-2-yl 1'-[[5-chloro-1-(3-cyanopropyl)benzimidazol-2-yl]methyl]-2'-oxospiro[piperidine-4,3'-pyrrolo[2,3-c]pyridine]-1-carboxylate is sourced from PubChem (CID 118371503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).