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

C36H40N4O6 — CID 163253225

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

methyl 2-[[4-[6-[[4-(cyclopropanecarbonyl)-2-methoxyphenyl]methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate (PubChem CID 163253225) has the molecular formula C36H40N4O6 and a molecular weight of 624.74 g/mol. Its IUPAC name is methyl 2-[[4-[6-[[4-(cyclopropanecarbonyl)-2-methoxyphenyl]methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate.

Molecular Properties

• Compound Name: methyl 2-[[4-[6-[[4-(cyclopropanecarbonyl)-2-methoxyphenyl]methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate
• PubChem CID: 163253225
• Molecular Formula: C36H40N4O6
• Molecular Weight: 624.74 g/mol
• Exact Mass: 624.29
• IUPAC Name: methyl 2-[[4-[6-[[4-(cyclopropanecarbonyl)-2-methoxyphenyl]methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate
• SMILES: COC(=O)c1ccc2nc(CN3CCC(c4cccc(OCc5ccc(C(=O)C6CC6)cc5OC)n4)CC3)n(C[C@@H]3CCO3)c2c1
• InChI: InChI=1S/C36H40N4O6/c1-43-32-19-25(35(41)24-6-7-24)8-9-27(32)22-46-34-5-3-4-29(38-34)23-12-15-39(16-13-23)21-33-37-30-11-10-26(36(42)44-2)18-31(30)40(33)20-28-14-17-45-28/h3-5,8-11,18-19,23-24,28H,6-7,12-17,20-22H2,1-2H3/t28-/m0/s1
• InChIKey: COQUDWJOGPQDGM-NDEPHWFRSA-N
• XLogP: 5.57
• TPSA: 105.01 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 12
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	624.74
LogP ≤ 5	5.57
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

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

The IUPAC name of methyl 2-[[4-[6-[[4-(cyclopropanecarbonyl)-2-methoxyphenyl]methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate (CID 163253225) is methyl 2-[[4-[6-[[4-(cyclopropanecarbonyl)-2-methoxyphenyl]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-[[4-(cyclopropanecarbonyl)-2-methoxyphenyl]methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate?

The canonical SMILES for methyl 2-[[4-[6-[[4-(cyclopropanecarbonyl)-2-methoxyphenyl]methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate is COC(=O)c1ccc2nc(CN3CCC(c4cccc(OCc5ccc(C(=O)C6CC6)cc5OC)n4)CC3)n(C[C@@H]3CCO3)c2c1.

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

The InChIKey is COQUDWJOGPQDGM-NDEPHWFRSA-N. The full InChI is InChI=1S/C36H40N4O6/c1-43-32-19-25(35(41)24-6-7-24)8-9-27(32)22-46-34-5-3-4-29(38-34)23-12-15-39(16-13-23)21-33-37-30-11-10-26(36(42)44-2)18-31(30)40(33)20-28-14-17-45-28/h3-5,8-11,18-19,23-24,28H,6-7,12-17,20-22H2,1-2H3/t28-/m0/s1.

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

methyl 2-[[4-[6-[[4-(cyclopropanecarbonyl)-2-methoxyphenyl]methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate has a molecular weight of 624.74 g/mol, XLogP of 5.57, 12 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[[4-[6-[[4-(cyclopropanecarbonyl)-2-methoxyphenyl]methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate is sourced from PubChem (CID 163253225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).