tert-butyl 2-[6-[5-(2-pyrrolidin-2-yl-1H-benzimidazol-4-yl)isoquinolin-3-yl]-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylate

C36H37N7O2 — CID 91286128

About tert-butyl 2-[6-[5-(2-pyrrolidin-2-yl-1H-benzimidazol-4-yl)isoquinolin-3-yl]-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylate

tert-butyl 2-[6-[5-(2-pyrrolidin-2-yl-1H-benzimidazol-4-yl)isoquinolin-3-yl]-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylate (PubChem CID 91286128) has the molecular formula C36H37N7O2 and a molecular weight of 599.74 g/mol. Its IUPAC name is tert-butyl 2-[6-[5-(2-pyrrolidin-2-yl-1H-benzimidazol-4-yl)isoquinolin-3-yl]-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 2-[6-[5-(2-pyrrolidin-2-yl-1H-benzimidazol-4-yl)isoquinolin-3-yl]-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylate
• PubChem CID: 91286128
• Molecular Formula: C36H37N7O2
• Molecular Weight: 599.74 g/mol
• Exact Mass: 599.30
• IUPAC Name: tert-butyl 2-[6-[5-(2-pyrrolidin-2-yl-1H-benzimidazol-4-yl)isoquinolin-3-yl]-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylate
• SMILES: CC(C)(C)OC(=O)N1CCCC1c1nc2ccc(-c3cc4c(-c5cccc6[nH]c(C7CCCN7)nc56)cccc4cn3)cc2[nH]1
• InChI: InChI=1S/C36H37N7O2/c1-36(2,3)45-35(44)43-17-7-13-31(43)34-39-26-15-14-21(18-30(26)41-34)29-19-25-22(20-38-29)8-4-9-23(25)24-10-5-11-27-32(24)42-33(40-27)28-12-6-16-37-28/h4-5,8-11,14-15,18-20,28,31,37H,6-7,12-13,16-17H2,1-3H3,(H,39,41)(H,40,42)
• InChIKey: UAFZCPMBFBSPAM-UHFFFAOYSA-N
• XLogP: 7.82
• TPSA: 111.82 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	599.74
LogP ≤ 5	7.82
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[6-[5-(2-pyrrolidin-2-yl-1H-benzimidazol-4-yl)isoquinolin-3-yl]-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylate?

The IUPAC name of tert-butyl 2-[6-[5-(2-pyrrolidin-2-yl-1H-benzimidazol-4-yl)isoquinolin-3-yl]-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylate (CID 91286128) is tert-butyl 2-[6-[5-(2-pyrrolidin-2-yl-1H-benzimidazol-4-yl)isoquinolin-3-yl]-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylate.

What is the SMILES notation for tert-butyl 2-[6-[5-(2-pyrrolidin-2-yl-1H-benzimidazol-4-yl)isoquinolin-3-yl]-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylate?

The canonical SMILES for tert-butyl 2-[6-[5-(2-pyrrolidin-2-yl-1H-benzimidazol-4-yl)isoquinolin-3-yl]-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CCCC1c1nc2ccc(-c3cc4c(-c5cccc6[nH]c(C7CCCN7)nc56)cccc4cn3)cc2[nH]1.

What is the InChIKey of tert-butyl 2-[6-[5-(2-pyrrolidin-2-yl-1H-benzimidazol-4-yl)isoquinolin-3-yl]-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylate?

The InChIKey is UAFZCPMBFBSPAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H37N7O2/c1-36(2,3)45-35(44)43-17-7-13-31(43)34-39-26-15-14-21(18-30(26)41-34)29-19-25-22(20-38-29)8-4-9-23(25)24-10-5-11-27-32(24)42-33(40-27)28-12-6-16-37-28/h4-5,8-11,14-15,18-20,28,31,37H,6-7,12-13,16-17H2,1-3H3,(H,39,41)(H,40,42).

What are the key properties of tert-butyl 2-[6-[5-(2-pyrrolidin-2-yl-1H-benzimidazol-4-yl)isoquinolin-3-yl]-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylate?

tert-butyl 2-[6-[5-(2-pyrrolidin-2-yl-1H-benzimidazol-4-yl)isoquinolin-3-yl]-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylate has a molecular weight of 599.74 g/mol, XLogP of 7.82, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 2-[6-[5-(2-pyrrolidin-2-yl-1H-benzimidazol-4-yl)isoquinolin-3-yl]-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 91286128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).