tert-butyl (3S)-3-[3-[2-(2-isoquinolin-3-yl-2-oxoethyl)-1H-benzimidazol-4-yl]-3-oxopropyl]piperidine-1-carboxylate

C31H34N4O4 — CID 58191033

About tert-butyl (3S)-3-[3-[2-(2-isoquinolin-3-yl-2-oxoethyl)-1H-benzimidazol-4-yl]-3-oxopropyl]piperidine-1-carboxylate

tert-butyl (3S)-3-[3-[2-(2-isoquinolin-3-yl-2-oxoethyl)-1H-benzimidazol-4-yl]-3-oxopropyl]piperidine-1-carboxylate (PubChem CID 58191033) has the molecular formula C31H34N4O4 and a molecular weight of 526.64 g/mol. Its IUPAC name is tert-butyl (3S)-3-[3-[2-(2-isoquinolin-3-yl-2-oxoethyl)-1H-benzimidazol-4-yl]-3-oxopropyl]piperidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (3S)-3-[3-[2-(2-isoquinolin-3-yl-2-oxoethyl)-1H-benzimidazol-4-yl]-3-oxopropyl]piperidine-1-carboxylate
• PubChem CID: 58191033
• Molecular Formula: C31H34N4O4
• Molecular Weight: 526.64 g/mol
• Exact Mass: 526.26
• IUPAC Name: tert-butyl (3S)-3-[3-[2-(2-isoquinolin-3-yl-2-oxoethyl)-1H-benzimidazol-4-yl]-3-oxopropyl]piperidine-1-carboxylate
• SMILES: CC(C)(C)OC(=O)N1CCC[C@@H](CCC(=O)c2cccc3[nH]c(CC(=O)c4cc5ccccc5cn4)nc23)C1
• InChI: InChI=1S/C31H34N4O4/c1-31(2,3)39-30(38)35-15-7-8-20(19-35)13-14-26(36)23-11-6-12-24-29(23)34-28(33-24)17-27(37)25-16-21-9-4-5-10-22(21)18-32-25/h4-6,9-12,16,18,20H,7-8,13-15,17,19H2,1-3H3,(H,33,34)/t20-/m0/s1
• InChIKey: HHYWXVVJIMIBGJ-FQEVSTJZSA-N
• XLogP: 6.15
• TPSA: 105.25 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	526.64
LogP ≤ 5	6.15
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S)-3-[3-[2-(2-isoquinolin-3-yl-2-oxoethyl)-1H-benzimidazol-4-yl]-3-oxopropyl]piperidine-1-carboxylate?

The IUPAC name of tert-butyl (3S)-3-[3-[2-(2-isoquinolin-3-yl-2-oxoethyl)-1H-benzimidazol-4-yl]-3-oxopropyl]piperidine-1-carboxylate (CID 58191033) is tert-butyl (3S)-3-[3-[2-(2-isoquinolin-3-yl-2-oxoethyl)-1H-benzimidazol-4-yl]-3-oxopropyl]piperidine-1-carboxylate.

What is the SMILES notation for tert-butyl (3S)-3-[3-[2-(2-isoquinolin-3-yl-2-oxoethyl)-1H-benzimidazol-4-yl]-3-oxopropyl]piperidine-1-carboxylate?

The canonical SMILES for tert-butyl (3S)-3-[3-[2-(2-isoquinolin-3-yl-2-oxoethyl)-1H-benzimidazol-4-yl]-3-oxopropyl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC[C@@H](CCC(=O)c2cccc3[nH]c(CC(=O)c4cc5ccccc5cn4)nc23)C1.

What is the InChIKey of tert-butyl (3S)-3-[3-[2-(2-isoquinolin-3-yl-2-oxoethyl)-1H-benzimidazol-4-yl]-3-oxopropyl]piperidine-1-carboxylate?

The InChIKey is HHYWXVVJIMIBGJ-FQEVSTJZSA-N. The full InChI is InChI=1S/C31H34N4O4/c1-31(2,3)39-30(38)35-15-7-8-20(19-35)13-14-26(36)23-11-6-12-24-29(23)34-28(33-24)17-27(37)25-16-21-9-4-5-10-22(21)18-32-25/h4-6,9-12,16,18,20H,7-8,13-15,17,19H2,1-3H3,(H,33,34)/t20-/m0/s1.

What are the key properties of tert-butyl (3S)-3-[3-[2-(2-isoquinolin-3-yl-2-oxoethyl)-1H-benzimidazol-4-yl]-3-oxopropyl]piperidine-1-carboxylate?

tert-butyl (3S)-3-[3-[2-(2-isoquinolin-3-yl-2-oxoethyl)-1H-benzimidazol-4-yl]-3-oxopropyl]piperidine-1-carboxylate has a molecular weight of 526.64 g/mol, XLogP of 6.15, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (3S)-3-[3-[2-(2-isoquinolin-3-yl-2-oxoethyl)-1H-benzimidazol-4-yl]-3-oxopropyl]piperidine-1-carboxylate is sourced from PubChem (CID 58191033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).