methyl 3-[[(2S)-oxetan-2-yl]methyl]-2-[[3-(3-phenoxyphenyl)pyrrolidin-1-yl]methyl]benzimidazole-5-carboxylate;3-[[(2S)-oxetan-2-yl]methyl]-2-[[3-(3-phenoxyphenyl)pyrrolidin-1-yl]methyl]benzimidazole-5-carboxylic acid

C59H60N6O8 — CID 167652505

About methyl 3-[[(2S)-oxetan-2-yl]methyl]-2-[[3-(3-phenoxyphenyl)pyrrolidin-1-yl]methyl]benzimidazole-5-carboxylate;3-[[(2S)-oxetan-2-yl]methyl]-2-[[3-(3-phenoxyphenyl)pyrrolidin-1-yl]methyl]benzimidazole-5-carboxylic acid

methyl 3-[[(2S)-oxetan-2-yl]methyl]-2-[[3-(3-phenoxyphenyl)pyrrolidin-1-yl]methyl]benzimidazole-5-carboxylate;3-[[(2S)-oxetan-2-yl]methyl]-2-[[3-(3-phenoxyphenyl)pyrrolidin-1-yl]methyl]benzimidazole-5-carboxylic acid (PubChem CID 167652505) has the molecular formula C59H60N6O8 and a molecular weight of 981.16 g/mol. Its IUPAC name is methyl 3-[[(2S)-oxetan-2-yl]methyl]-2-[[3-(3-phenoxyphenyl)pyrrolidin-1-yl]methyl]benzimidazole-5-carboxylate;3-[[(2S)-oxetan-2-yl]methyl]-2-[[3-(3-phenoxyphenyl)pyrrolidin-1-yl]methyl]benzimidazole-5-carboxylic acid.

Molecular Properties

• Compound Name: methyl 3-[[(2S)-oxetan-2-yl]methyl]-2-[[3-(3-phenoxyphenyl)pyrrolidin-1-yl]methyl]benzimidazole-5-carboxylate;3-[[(2S)-oxetan-2-yl]methyl]-2-[[3-(3-phenoxyphenyl)pyrrolidin-1-yl]methyl]benzimidazole-5-carboxylic acid
• PubChem CID: 167652505
• Molecular Formula: C59H60N6O8
• Molecular Weight: 981.16 g/mol
• Exact Mass: 980.45
• IUPAC Name: methyl 3-[[(2S)-oxetan-2-yl]methyl]-2-[[3-(3-phenoxyphenyl)pyrrolidin-1-yl]methyl]benzimidazole-5-carboxylate;3-[[(2S)-oxetan-2-yl]methyl]-2-[[3-(3-phenoxyphenyl)pyrrolidin-1-yl]methyl]benzimidazole-5-carboxylic acid
• SMILES: COC(=O)c1ccc2nc(CN3CCC(c4cccc(Oc5ccccc5)c4)C3)n(C[C@@H]3CCO3)c2c1.O=C(O)c1ccc2nc(CN3CCC(c4cccc(Oc5ccccc5)c4)C3)n(C[C@@H]3CCO3)c2c1
• InChI: InChI=1S/C30H31N3O4.C29H29N3O4/c1-35-30(34)22-10-11-27-28(17-22)33(19-26-13-15-36-26)29(31-27)20-32-14-12-23(18-32)21-6-5-9-25(16-21)37-24-7-3-2-4-8-24;33-29(34)21-9-10-26-27(16-21)32(18-25-12-14-35-25)28(30-26)19-31-13-11-22(17-31)20-5-4-8-24(15-20)36-23-6-2-1-3-7-23/h2-11,16-17,23,26H,12-15,18-20H2,1H3;1-10,15-16,22,25H,11-14,17-19H2,(H,33,34)/t23?,26-;22?,25-/m00/s1
• InChIKey: QTWQRDSZEVZKJA-MNLZESMASA-N
• XLogP: 10.70
• TPSA: 142.64 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 13
• Rotatable Bonds: 16
• Heavy Atoms: 73
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	981.16
LogP ≤ 5	10.70
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	13

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[(2S)-oxetan-2-yl]methyl]-2-[[3-(3-phenoxyphenyl)pyrrolidin-1-yl]methyl]benzimidazole-5-carboxylate;3-[[(2S)-oxetan-2-yl]methyl]-2-[[3-(3-phenoxyphenyl)pyrrolidin-1-yl]methyl]benzimidazole-5-carboxylic acid?

The IUPAC name of methyl 3-[[(2S)-oxetan-2-yl]methyl]-2-[[3-(3-phenoxyphenyl)pyrrolidin-1-yl]methyl]benzimidazole-5-carboxylate;3-[[(2S)-oxetan-2-yl]methyl]-2-[[3-(3-phenoxyphenyl)pyrrolidin-1-yl]methyl]benzimidazole-5-carboxylic acid (CID 167652505) is methyl 3-[[(2S)-oxetan-2-yl]methyl]-2-[[3-(3-phenoxyphenyl)pyrrolidin-1-yl]methyl]benzimidazole-5-carboxylate;3-[[(2S)-oxetan-2-yl]methyl]-2-[[3-(3-phenoxyphenyl)pyrrolidin-1-yl]methyl]benzimidazole-5-carboxylic acid.

What is the SMILES notation for methyl 3-[[(2S)-oxetan-2-yl]methyl]-2-[[3-(3-phenoxyphenyl)pyrrolidin-1-yl]methyl]benzimidazole-5-carboxylate;3-[[(2S)-oxetan-2-yl]methyl]-2-[[3-(3-phenoxyphenyl)pyrrolidin-1-yl]methyl]benzimidazole-5-carboxylic acid?

The canonical SMILES for methyl 3-[[(2S)-oxetan-2-yl]methyl]-2-[[3-(3-phenoxyphenyl)pyrrolidin-1-yl]methyl]benzimidazole-5-carboxylate;3-[[(2S)-oxetan-2-yl]methyl]-2-[[3-(3-phenoxyphenyl)pyrrolidin-1-yl]methyl]benzimidazole-5-carboxylic acid is COC(=O)c1ccc2nc(CN3CCC(c4cccc(Oc5ccccc5)c4)C3)n(C[C@@H]3CCO3)c2c1.O=C(O)c1ccc2nc(CN3CCC(c4cccc(Oc5ccccc5)c4)C3)n(C[C@@H]3CCO3)c2c1.

What is the InChIKey of methyl 3-[[(2S)-oxetan-2-yl]methyl]-2-[[3-(3-phenoxyphenyl)pyrrolidin-1-yl]methyl]benzimidazole-5-carboxylate;3-[[(2S)-oxetan-2-yl]methyl]-2-[[3-(3-phenoxyphenyl)pyrrolidin-1-yl]methyl]benzimidazole-5-carboxylic acid?

The InChIKey is QTWQRDSZEVZKJA-MNLZESMASA-N. The full InChI is InChI=1S/C30H31N3O4.C29H29N3O4/c1-35-30(34)22-10-11-27-28(17-22)33(19-26-13-15-36-26)29(31-27)20-32-14-12-23(18-32)21-6-5-9-25(16-21)37-24-7-3-2-4-8-24;33-29(34)21-9-10-26-27(16-21)32(18-25-12-14-35-25)28(30-26)19-31-13-11-22(17-31)20-5-4-8-24(15-20)36-23-6-2-1-3-7-23/h2-11,16-17,23,26H,12-15,18-20H2,1H3;1-10,15-16,22,25H,11-14,17-19H2,(H,33,34)/t23?,26-;22?,25-/m00/s1.

What are the key properties of methyl 3-[[(2S)-oxetan-2-yl]methyl]-2-[[3-(3-phenoxyphenyl)pyrrolidin-1-yl]methyl]benzimidazole-5-carboxylate;3-[[(2S)-oxetan-2-yl]methyl]-2-[[3-(3-phenoxyphenyl)pyrrolidin-1-yl]methyl]benzimidazole-5-carboxylic acid?

methyl 3-[[(2S)-oxetan-2-yl]methyl]-2-[[3-(3-phenoxyphenyl)pyrrolidin-1-yl]methyl]benzimidazole-5-carboxylate;3-[[(2S)-oxetan-2-yl]methyl]-2-[[3-(3-phenoxyphenyl)pyrrolidin-1-yl]methyl]benzimidazole-5-carboxylic acid has a molecular weight of 981.16 g/mol, XLogP of 10.70, 16 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 3-[[(2S)-oxetan-2-yl]methyl]-2-[[3-(3-phenoxyphenyl)pyrrolidin-1-yl]methyl]benzimidazole-5-carboxylate;3-[[(2S)-oxetan-2-yl]methyl]-2-[[3-(3-phenoxyphenyl)pyrrolidin-1-yl]methyl]benzimidazole-5-carboxylic acid is sourced from PubChem (CID 167652505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).