tert-butyl 2-[[4-[6-(isoquinolin-3-ylmethoxy)-2-pyridinyl]piperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate

C37H41N5O4 — CID 163230726

About tert-butyl 2-[[4-[6-(isoquinolin-3-ylmethoxy)-2-pyridinyl]piperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate

tert-butyl 2-[[4-[6-(isoquinolin-3-ylmethoxy)-2-pyridinyl]piperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate (PubChem CID 163230726) has the molecular formula C37H41N5O4 and a molecular weight of 619.77 g/mol. Its IUPAC name is tert-butyl 2-[[4-[6-(isoquinolin-3-ylmethoxy)-2-pyridinyl]piperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 2-[[4-[6-(isoquinolin-3-ylmethoxy)-2-pyridinyl]piperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate
• PubChem CID: 163230726
• Molecular Formula: C37H41N5O4
• Molecular Weight: 619.77 g/mol
• Exact Mass: 619.32
• IUPAC Name: tert-butyl 2-[[4-[6-(isoquinolin-3-ylmethoxy)-2-pyridinyl]piperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate
• SMILES: CC(C)(C)OC(=O)c1ccc2nc(CN3CCC(c4cccc(OCc5cc6ccccc6cn5)n4)CC3)n(C[C@@H]3CCO3)c2c1
• InChI: InChI=1S/C37H41N5O4/c1-37(2,3)46-36(43)27-11-12-32-33(20-27)42(22-30-15-18-44-30)34(39-32)23-41-16-13-25(14-17-41)31-9-6-10-35(40-31)45-24-29-19-26-7-4-5-8-28(26)21-38-29/h4-12,19-21,25,30H,13-18,22-24H2,1-3H3/t30-/m0/s1
• InChIKey: IRAOFTLCOWAQDO-PMERELPUSA-N
• XLogP: 6.68
• TPSA: 91.60 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	619.77
LogP ≤ 5	6.68
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[[4-[6-(isoquinolin-3-ylmethoxy)-2-pyridinyl]piperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate?

The IUPAC name of tert-butyl 2-[[4-[6-(isoquinolin-3-ylmethoxy)-2-pyridinyl]piperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate (CID 163230726) is tert-butyl 2-[[4-[6-(isoquinolin-3-ylmethoxy)-2-pyridinyl]piperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate.

What is the SMILES notation for tert-butyl 2-[[4-[6-(isoquinolin-3-ylmethoxy)-2-pyridinyl]piperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate?

The canonical SMILES for tert-butyl 2-[[4-[6-(isoquinolin-3-ylmethoxy)-2-pyridinyl]piperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate is CC(C)(C)OC(=O)c1ccc2nc(CN3CCC(c4cccc(OCc5cc6ccccc6cn5)n4)CC3)n(C[C@@H]3CCO3)c2c1.

What is the InChIKey of tert-butyl 2-[[4-[6-(isoquinolin-3-ylmethoxy)-2-pyridinyl]piperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate?

The InChIKey is IRAOFTLCOWAQDO-PMERELPUSA-N. The full InChI is InChI=1S/C37H41N5O4/c1-37(2,3)46-36(43)27-11-12-32-33(20-27)42(22-30-15-18-44-30)34(39-32)23-41-16-13-25(14-17-41)31-9-6-10-35(40-31)45-24-29-19-26-7-4-5-8-28(26)21-38-29/h4-12,19-21,25,30H,13-18,22-24H2,1-3H3/t30-/m0/s1.

What are the key properties of tert-butyl 2-[[4-[6-(isoquinolin-3-ylmethoxy)-2-pyridinyl]piperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate?

tert-butyl 2-[[4-[6-(isoquinolin-3-ylmethoxy)-2-pyridinyl]piperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate has a molecular weight of 619.77 g/mol, XLogP of 6.68, 9 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 2-[[4-[6-(isoquinolin-3-ylmethoxy)-2-pyridinyl]piperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate is sourced from PubChem (CID 163230726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).