methyl 2-[[4-[1-[(4-chlorophenyl)methoxy]pyrazol-3-yl]piperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate

C29H32ClN5O4 — CID 164914831

About methyl 2-[[4-[1-[(4-chlorophenyl)methoxy]pyrazol-3-yl]piperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate

methyl 2-[[4-[1-[(4-chlorophenyl)methoxy]pyrazol-3-yl]piperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate (PubChem CID 164914831) has the molecular formula C29H32ClN5O4 and a molecular weight of 550.06 g/mol. Its IUPAC name is methyl 2-[[4-[1-[(4-chlorophenyl)methoxy]pyrazol-3-yl]piperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate.

Molecular Properties

• Compound Name: methyl 2-[[4-[1-[(4-chlorophenyl)methoxy]pyrazol-3-yl]piperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate
• PubChem CID: 164914831
• Molecular Formula: C29H32ClN5O4
• Molecular Weight: 550.06 g/mol
• Exact Mass: 549.21
• IUPAC Name: methyl 2-[[4-[1-[(4-chlorophenyl)methoxy]pyrazol-3-yl]piperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate
• SMILES: COC(=O)c1ccc2nc(CN3CCC(c4ccn(OCc5ccc(Cl)cc5)n4)CC3)n(C[C@@H]3CCO3)c2c1
• InChI: InChI=1S/C29H32ClN5O4/c1-37-29(36)22-4-7-26-27(16-22)34(17-24-11-15-38-24)28(31-26)18-33-12-8-21(9-13-33)25-10-14-35(32-25)39-19-20-2-5-23(30)6-3-20/h2-7,10,14,16,21,24H,8-9,11-13,15,17-19H2,1H3/t24-/m0/s1
• InChIKey: UZNMFOOZFVNQCW-DEOSSOPVSA-N
• XLogP: 4.47
• TPSA: 83.64 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	550.06
LogP ≤ 5	4.47
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of methyl 2-[[4-[1-[(4-chlorophenyl)methoxy]pyrazol-3-yl]piperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate (CID 164914831) is methyl 2-[[4-[1-[(4-chlorophenyl)methoxy]pyrazol-3-yl]piperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate.

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

The canonical SMILES for methyl 2-[[4-[1-[(4-chlorophenyl)methoxy]pyrazol-3-yl]piperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate is COC(=O)c1ccc2nc(CN3CCC(c4ccn(OCc5ccc(Cl)cc5)n4)CC3)n(C[C@@H]3CCO3)c2c1.

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

The InChIKey is UZNMFOOZFVNQCW-DEOSSOPVSA-N. The full InChI is InChI=1S/C29H32ClN5O4/c1-37-29(36)22-4-7-26-27(16-22)34(17-24-11-15-38-24)28(31-26)18-33-12-8-21(9-13-33)25-10-14-35(32-25)39-19-20-2-5-23(30)6-3-20/h2-7,10,14,16,21,24H,8-9,11-13,15,17-19H2,1H3/t24-/m0/s1.

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

methyl 2-[[4-[1-[(4-chlorophenyl)methoxy]pyrazol-3-yl]piperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate has a molecular weight of 550.06 g/mol, XLogP of 4.47, 9 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[[4-[1-[(4-chlorophenyl)methoxy]pyrazol-3-yl]piperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate is sourced from PubChem (CID 164914831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).