methyl 2-[[4-[6-[(2-methylquinolin-6-yl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate

C35H37N5O4 — CID 167021009

About methyl 2-[[4-[6-[(2-methylquinolin-6-yl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate

methyl 2-[[4-[6-[(2-methylquinolin-6-yl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate (PubChem CID 167021009) has the molecular formula C35H37N5O4 and a molecular weight of 591.71 g/mol. Its IUPAC name is methyl 2-[[4-[6-[(2-methylquinolin-6-yl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate.

Molecular Properties

• Compound Name: methyl 2-[[4-[6-[(2-methylquinolin-6-yl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate
• PubChem CID: 167021009
• Molecular Formula: C35H37N5O4
• Molecular Weight: 591.71 g/mol
• Exact Mass: 591.28
• IUPAC Name: methyl 2-[[4-[6-[(2-methylquinolin-6-yl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate
• SMILES: COC(=O)c1ccc2nc(CN3CCC(c4cccc(OCc5ccc6nc(C)ccc6c5)n4)CC3)n(C[C@@H]3CCO3)c2c1
• InChI: InChI=1S/C35H37N5O4/c1-23-6-8-26-18-24(7-10-30(26)36-23)22-44-34-5-3-4-29(38-34)25-12-15-39(16-13-25)21-33-37-31-11-9-27(35(41)42-2)19-32(31)40(33)20-28-14-17-43-28/h3-11,18-19,25,28H,12-17,20-22H2,1-2H3/t28-/m0/s1
• InChIKey: VBKAQADTHLKNFG-NDEPHWFRSA-N
• XLogP: 5.82
• TPSA: 91.60 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	591.71
LogP ≤ 5	5.82
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of methyl 2-[[4-[6-[(2-methylquinolin-6-yl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate (CID 167021009) is methyl 2-[[4-[6-[(2-methylquinolin-6-yl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate.

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

The canonical SMILES for methyl 2-[[4-[6-[(2-methylquinolin-6-yl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate is COC(=O)c1ccc2nc(CN3CCC(c4cccc(OCc5ccc6nc(C)ccc6c5)n4)CC3)n(C[C@@H]3CCO3)c2c1.

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

The InChIKey is VBKAQADTHLKNFG-NDEPHWFRSA-N. The full InChI is InChI=1S/C35H37N5O4/c1-23-6-8-26-18-24(7-10-30(26)36-23)22-44-34-5-3-4-29(38-34)25-12-15-39(16-13-25)21-33-37-31-11-9-27(35(41)42-2)19-32(31)40(33)20-28-14-17-43-28/h3-11,18-19,25,28H,12-17,20-22H2,1-2H3/t28-/m0/s1.

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

methyl 2-[[4-[6-[(2-methylquinolin-6-yl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate has a molecular weight of 591.71 g/mol, XLogP of 5.82, 9 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[[4-[6-[(2-methylquinolin-6-yl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate is sourced from PubChem (CID 167021009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).