methyl 3-(oxetan-2-ylmethyl)-2-[(1S)-1-[4-[6-(pyrazolo[1,5-a]pyridin-2-ylmethoxy)-2-pyridinyl]piperidin-1-yl]ethyl]benzimidazole-5-carboxylate

C33H36N6O4 — CID 175367963

About methyl 3-(oxetan-2-ylmethyl)-2-[(1S)-1-[4-[6-(pyrazolo[1,5-a]pyridin-2-ylmethoxy)-2-pyridinyl]piperidin-1-yl]ethyl]benzimidazole-5-carboxylate

methyl 3-(oxetan-2-ylmethyl)-2-[(1S)-1-[4-[6-(pyrazolo[1,5-a]pyridin-2-ylmethoxy)-2-pyridinyl]piperidin-1-yl]ethyl]benzimidazole-5-carboxylate (PubChem CID 175367963) has the molecular formula C33H36N6O4 and a molecular weight of 580.69 g/mol. Its IUPAC name is methyl 3-(oxetan-2-ylmethyl)-2-[(1S)-1-[4-[6-(pyrazolo[1,5-a]pyridin-2-ylmethoxy)-2-pyridinyl]piperidin-1-yl]ethyl]benzimidazole-5-carboxylate.

Molecular Properties

• Compound Name: methyl 3-(oxetan-2-ylmethyl)-2-[(1S)-1-[4-[6-(pyrazolo[1,5-a]pyridin-2-ylmethoxy)-2-pyridinyl]piperidin-1-yl]ethyl]benzimidazole-5-carboxylate
• PubChem CID: 175367963
• Molecular Formula: C33H36N6O4
• Molecular Weight: 580.69 g/mol
• Exact Mass: 580.28
• IUPAC Name: methyl 3-(oxetan-2-ylmethyl)-2-[(1S)-1-[4-[6-(pyrazolo[1,5-a]pyridin-2-ylmethoxy)-2-pyridinyl]piperidin-1-yl]ethyl]benzimidazole-5-carboxylate
• SMILES: COC(=O)c1ccc2nc([C@H](C)N3CCC(c4cccc(OCc5cc6ccccn6n5)n4)CC3)n(CC3CCO3)c2c1
• InChI: InChI=1S/C33H36N6O4/c1-22(32-35-29-10-9-24(33(40)41-2)18-30(29)38(32)20-27-13-17-42-27)37-15-11-23(12-16-37)28-7-5-8-31(34-28)43-21-25-19-26-6-3-4-14-39(26)36-25/h3-10,14,18-19,22-23,27H,11-13,15-17,20-21H2,1-2H3/t22-,27?/m0/s1
• InChIKey: VKNCYFSNRHHLJS-YMQLSTQVSA-N
• XLogP: 5.17
• TPSA: 96.01 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	580.69
LogP ≤ 5	5.17
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of methyl 3-(oxetan-2-ylmethyl)-2-[(1S)-1-[4-[6-(pyrazolo[1,5-a]pyridin-2-ylmethoxy)-2-pyridinyl]piperidin-1-yl]ethyl]benzimidazole-5-carboxylate?

The IUPAC name of methyl 3-(oxetan-2-ylmethyl)-2-[(1S)-1-[4-[6-(pyrazolo[1,5-a]pyridin-2-ylmethoxy)-2-pyridinyl]piperidin-1-yl]ethyl]benzimidazole-5-carboxylate (CID 175367963) is methyl 3-(oxetan-2-ylmethyl)-2-[(1S)-1-[4-[6-(pyrazolo[1,5-a]pyridin-2-ylmethoxy)-2-pyridinyl]piperidin-1-yl]ethyl]benzimidazole-5-carboxylate.

What is the SMILES notation for methyl 3-(oxetan-2-ylmethyl)-2-[(1S)-1-[4-[6-(pyrazolo[1,5-a]pyridin-2-ylmethoxy)-2-pyridinyl]piperidin-1-yl]ethyl]benzimidazole-5-carboxylate?

The canonical SMILES for methyl 3-(oxetan-2-ylmethyl)-2-[(1S)-1-[4-[6-(pyrazolo[1,5-a]pyridin-2-ylmethoxy)-2-pyridinyl]piperidin-1-yl]ethyl]benzimidazole-5-carboxylate is COC(=O)c1ccc2nc([C@H](C)N3CCC(c4cccc(OCc5cc6ccccn6n5)n4)CC3)n(CC3CCO3)c2c1.

What is the InChIKey of methyl 3-(oxetan-2-ylmethyl)-2-[(1S)-1-[4-[6-(pyrazolo[1,5-a]pyridin-2-ylmethoxy)-2-pyridinyl]piperidin-1-yl]ethyl]benzimidazole-5-carboxylate?

The InChIKey is VKNCYFSNRHHLJS-YMQLSTQVSA-N. The full InChI is InChI=1S/C33H36N6O4/c1-22(32-35-29-10-9-24(33(40)41-2)18-30(29)38(32)20-27-13-17-42-27)37-15-11-23(12-16-37)28-7-5-8-31(34-28)43-21-25-19-26-6-3-4-14-39(26)36-25/h3-10,14,18-19,22-23,27H,11-13,15-17,20-21H2,1-2H3/t22-,27?/m0/s1.

What are the key properties of methyl 3-(oxetan-2-ylmethyl)-2-[(1S)-1-[4-[6-(pyrazolo[1,5-a]pyridin-2-ylmethoxy)-2-pyridinyl]piperidin-1-yl]ethyl]benzimidazole-5-carboxylate?

methyl 3-(oxetan-2-ylmethyl)-2-[(1S)-1-[4-[6-(pyrazolo[1,5-a]pyridin-2-ylmethoxy)-2-pyridinyl]piperidin-1-yl]ethyl]benzimidazole-5-carboxylate has a molecular weight of 580.69 g/mol, XLogP of 5.17, 9 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 3-(oxetan-2-ylmethyl)-2-[(1S)-1-[4-[6-(pyrazolo[1,5-a]pyridin-2-ylmethoxy)-2-pyridinyl]piperidin-1-yl]ethyl]benzimidazole-5-carboxylate is sourced from PubChem (CID 175367963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).