4-[2-[(3-amino-2'-oxospiro[cyclobutane-1,3'-pyrrolo[2,3-c]pyridine]-1'-yl)methyl]-5-chlorobenzimidazol-1-yl]butanenitrile

C44H42Cl2N12O2 — CID 161140779

About 4-[2-[(3-amino-2'-oxospiro[cyclobutane-1,3'-pyrrolo[2,3-c]pyridine]-1'-yl)methyl]-5-chlorobenzimidazol-1-yl]butanenitrile

4-[2-[(3-amino-2'-oxospiro[cyclobutane-1,3'-pyrrolo[2,3-c]pyridine]-1'-yl)methyl]-5-chlorobenzimidazol-1-yl]butanenitrile (PubChem CID 161140779) has the molecular formula C44H42Cl2N12O2 and a molecular weight of 841.81 g/mol. Its IUPAC name is 4-[2-[(3-amino-2'-oxospiro[cyclobutane-1,3'-pyrrolo[2,3-c]pyridine]-1'-yl)methyl]-5-chlorobenzimidazol-1-yl]butanenitrile.

Molecular Properties

• Compound Name: 4-[2-[(3-amino-2'-oxospiro[cyclobutane-1,3'-pyrrolo[2,3-c]pyridine]-1'-yl)methyl]-5-chlorobenzimidazol-1-yl]butanenitrile
• PubChem CID: 161140779
• Molecular Formula: C44H42Cl2N12O2
• Molecular Weight: 841.81 g/mol
• Exact Mass: 840.29
• IUPAC Name: 4-[2-[(3-amino-2'-oxospiro[cyclobutane-1,3'-pyrrolo[2,3-c]pyridine]-1'-yl)methyl]-5-chlorobenzimidazol-1-yl]butanenitrile
• SMILES: N#CCCCn1c(CN2C(=O)C3(CC(N)C3)c3ccncc32)nc2cc(Cl)ccc21.N#CCCCn1c(CN2C(=O)C3(CC(N)C3)c3ccncc32)nc2cc(Cl)ccc21
• InChI: InChI=1S/2C22H21ClN6O/c2*23-14-3-4-18-17(9-14)27-20(28(18)8-2-1-6-24)13-29-19-12-26-7-5-16(19)22(21(29)30)10-15(25)11-22/h2*3-5,7,9,12,15H,1-2,8,10-11,13,25H2
• InChIKey: UNKKNSZGARUOLA-UHFFFAOYSA-N
• XLogP: 6.59
• TPSA: 201.66 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 10
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	841.81
LogP ≤ 5	6.59
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[2-[(3-amino-2'-oxospiro[cyclobutane-1,3'-pyrrolo[2,3-c]pyridine]-1'-yl)methyl]-5-chlorobenzimidazol-1-yl]butanenitrile?

The IUPAC name of 4-[2-[(3-amino-2'-oxospiro[cyclobutane-1,3'-pyrrolo[2,3-c]pyridine]-1'-yl)methyl]-5-chlorobenzimidazol-1-yl]butanenitrile (CID 161140779) is 4-[2-[(3-amino-2'-oxospiro[cyclobutane-1,3'-pyrrolo[2,3-c]pyridine]-1'-yl)methyl]-5-chlorobenzimidazol-1-yl]butanenitrile.

What is the SMILES notation for 4-[2-[(3-amino-2'-oxospiro[cyclobutane-1,3'-pyrrolo[2,3-c]pyridine]-1'-yl)methyl]-5-chlorobenzimidazol-1-yl]butanenitrile?

The canonical SMILES for 4-[2-[(3-amino-2'-oxospiro[cyclobutane-1,3'-pyrrolo[2,3-c]pyridine]-1'-yl)methyl]-5-chlorobenzimidazol-1-yl]butanenitrile is N#CCCCn1c(CN2C(=O)C3(CC(N)C3)c3ccncc32)nc2cc(Cl)ccc21.N#CCCCn1c(CN2C(=O)C3(CC(N)C3)c3ccncc32)nc2cc(Cl)ccc21.

What is the InChIKey of 4-[2-[(3-amino-2'-oxospiro[cyclobutane-1,3'-pyrrolo[2,3-c]pyridine]-1'-yl)methyl]-5-chlorobenzimidazol-1-yl]butanenitrile?

The InChIKey is UNKKNSZGARUOLA-UHFFFAOYSA-N. The full InChI is InChI=1S/2C22H21ClN6O/c2*23-14-3-4-18-17(9-14)27-20(28(18)8-2-1-6-24)13-29-19-12-26-7-5-16(19)22(21(29)30)10-15(25)11-22/h2*3-5,7,9,12,15H,1-2,8,10-11,13,25H2.

What are the key properties of 4-[2-[(3-amino-2'-oxospiro[cyclobutane-1,3'-pyrrolo[2,3-c]pyridine]-1'-yl)methyl]-5-chlorobenzimidazol-1-yl]butanenitrile?

4-[2-[(3-amino-2'-oxospiro[cyclobutane-1,3'-pyrrolo[2,3-c]pyridine]-1'-yl)methyl]-5-chlorobenzimidazol-1-yl]butanenitrile has a molecular weight of 841.81 g/mol, XLogP of 6.59, 10 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-[(3-amino-2'-oxospiro[cyclobutane-1,3'-pyrrolo[2,3-c]pyridine]-1'-yl)methyl]-5-chlorobenzimidazol-1-yl]butanenitrile is sourced from PubChem (CID 161140779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).