methyl 2-[[(3S)-3-(3-ethylphenyl)pyrrolidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate;methyl 2-[[(3S)-3-[3-(hydroxymethyl)phenyl]pyrrolidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate

C51H60N6O7 — CID 167686102

IUPACmethyl 2-[[(3S)-3-(3-ethylphenyl)pyrrolidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate;methyl 2-[[(3S)-3-[3-(hydroxymethyl)phenyl]pyrrolidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate
SMILESCCc1cccc([C@@H]2CCN(Cc3nc4ccc(C(=O)OC)cc4n3C[C@@H]3CCO3)C2)c1.COC(=O)c1ccc2nc(CN3CC[C@@H](c4cccc(CO)c4)C3)n(C[C@@H]3CCO3)c2c1
InChIInChI=1S/C26H31N3O3.C25H29N3O4/c1-3-18-5-4-6-19(13-18)21-9-11-28(15-21)17-25-27-23-8-7-20(26(30)31-2)14-24(23)29(25)16-22-10-12-32-22;1-31-25(30)19-5-6-22-23(12-19)28(14-21-8-10-32-21)24(26-22)15-27-9-7-20(13-27)18-4-2-3-17(11-18)16-29/h4-8,13-14,21-22H,3,9-12,15-17H2,1-2H3;2-6,11-12,20-21,29H,7-10,13-16H2,1H3/t21-,22+;20-,21+/m11/s1
InChIKeyWFXZHILEBNKKEK-HAPALBLOSA-N
MW869.08 g/mol
LogP7.26
Rot. Bonds14

About methyl 2-[[(3S)-3-(3-ethylphenyl)pyrrolidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate;methyl 2-[[(3S)-3-[3-(hydroxymethyl)phenyl]pyrrolidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate

methyl 2-[[(3S)-3-(3-ethylphenyl)pyrrolidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate;methyl 2-[[(3S)-3-[3-(hydroxymethyl)phenyl]pyrrolidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate (PubChem CID 167686102) has the molecular formula C51H60N6O7 and a molecular weight of 869.08 g/mol. Its IUPAC name is methyl 2-[[(3S)-3-(3-ethylphenyl)pyrrolidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate;methyl 2-[[(3S)-3-[3-(hydroxymethyl)phenyl]pyrrolidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate.

Molecular Properties

Compound Namemethyl 2-[[(3S)-3-(3-ethylphenyl)pyrrolidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate;methyl 2-[[(3S)-3-[3-(hydroxymethyl)phenyl]pyrrolidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate
PubChem CID167686102
Molecular FormulaC51H60N6O7
Molecular Weight869.08 g/mol
Exact Mass868.45
IUPAC Namemethyl 2-[[(3S)-3-(3-ethylphenyl)pyrrolidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate;methyl 2-[[(3S)-3-[3-(hydroxymethyl)phenyl]pyrrolidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate
SMILESCCc1cccc([C@@H]2CCN(Cc3nc4ccc(C(=O)OC)cc4n3C[C@@H]3CCO3)C2)c1.COC(=O)c1ccc2nc(CN3CC[C@@H](c4cccc(CO)c4)C3)n(C[C@@H]3CCO3)c2c1
InChIInChI=1S/C26H31N3O3.C25H29N3O4/c1-3-18-5-4-6-19(13-18)21-9-11-28(15-21)17-25-27-23-8-7-20(26(30)31-2)14-24(23)29(25)16-22-10-12-32-22;1-31-25(30)19-5-6-22-23(12-19)28(14-21-8-10-32-21)24(26-22)15-27-9-7-20(13-27)18-4-2-3-17(11-18)16-29/h4-8,13-14,21-22H,3,9-12,15-17H2,1-2H3;2-6,11-12,20-21,29H,7-10,13-16H2,1H3/t21-,22+;20-,21+/m11/s1
InChIKeyWFXZHILEBNKKEK-HAPALBLOSA-N
XLogP7.26
TPSA133.41 Ų
H-Bond Donors1
H-Bond Acceptors13
Rotatable Bonds14
Heavy Atoms64
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500869.08
LogP ≤ 57.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1013

Analyze methyl 2-[[(3S)-3-(3-ethylphenyl)pyrrolidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate;methyl 2-[[(3S)-3-[3-(hydroxymethyl)phenyl]pyrrolidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate with MolForge

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Related Compounds

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
2-[[(3S)-3-[3-[(4-chloro-2-fluorophenoxy)methyl]phenyl]pyrrolidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid;methyl 2-[[(3S)-3-[3-[(4-chloro-2-fluorophenoxy)methyl]phenyl]pyrrolidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate
CID 167547278
methyl 2-[[4-(6-methoxy-2-pyridinyl)piperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate
CID 167016319
methyl 3-[[(2S)-oxetan-2-yl]methyl]-2-(piperazin-1-ylmethyl)benzimidazole-5-carboxylate
CID 164601697
methyl 3-(oxetan-2-ylmethyl)-2-(piperazin-1-ylmethyl)benzimidazole-5-carboxylate
CID 175485964
2-[[(3R)-3-[3-[(2,4-dichlorophenoxy)methyl]phenyl]pyrrolidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid
CID 166113994
methyl 2-[[4-(6-bromo-2-pyridinyl)piperazin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate
CID 162737734
methyl 3-(oxetan-2-ylmethyl)-2-[[4-(3-phenylmethoxypyrazol-1-yl)piperidin-1-yl]methyl]benzimidazole-5-carboxylate
CID 175442675
methyl 2-[[4-(5-methyl-3-phenylmethoxypyrazol-1-yl)piperidin-1-yl]methyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylate
CID 175442555
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
methyl 2-[[4-[4-fluoro-3-[(1-methylindazol-6-yl)methoxy]phenyl]piperidin-1-yl]methyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylate
CID 163230886
methyl 2-[[4-[[6-[(2-chloro-4-cyclopropylphenoxy)methyl]-2-pyridinyl]methyl]piperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate
CID 164601775

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[(3S)-3-(3-ethylphenyl)pyrrolidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate;methyl 2-[[(3S)-3-[3-(hydroxymethyl)phenyl]pyrrolidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate?
The IUPAC name of methyl 2-[[(3S)-3-(3-ethylphenyl)pyrrolidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate;methyl 2-[[(3S)-3-[3-(hydroxymethyl)phenyl]pyrrolidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate (CID 167686102) is methyl 2-[[(3S)-3-(3-ethylphenyl)pyrrolidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate;methyl 2-[[(3S)-3-[3-(hydroxymethyl)phenyl]pyrrolidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate.
What is the SMILES notation for methyl 2-[[(3S)-3-(3-ethylphenyl)pyrrolidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate;methyl 2-[[(3S)-3-[3-(hydroxymethyl)phenyl]pyrrolidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate?
The canonical SMILES for methyl 2-[[(3S)-3-(3-ethylphenyl)pyrrolidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate;methyl 2-[[(3S)-3-[3-(hydroxymethyl)phenyl]pyrrolidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate is CCc1cccc([C@@H]2CCN(Cc3nc4ccc(C(=O)OC)cc4n3C[C@@H]3CCO3)C2)c1.COC(=O)c1ccc2nc(CN3CC[C@@H](c4cccc(CO)c4)C3)n(C[C@@H]3CCO3)c2c1.
What is the InChIKey of methyl 2-[[(3S)-3-(3-ethylphenyl)pyrrolidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate;methyl 2-[[(3S)-3-[3-(hydroxymethyl)phenyl]pyrrolidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate?
The InChIKey is WFXZHILEBNKKEK-HAPALBLOSA-N. The full InChI is InChI=1S/C26H31N3O3.C25H29N3O4/c1-3-18-5-4-6-19(13-18)21-9-11-28(15-21)17-25-27-23-8-7-20(26(30)31-2)14-24(23)29(25)16-22-10-12-32-22;1-31-25(30)19-5-6-22-23(12-19)28(14-21-8-10-32-21)24(26-22)15-27-9-7-20(13-27)18-4-2-3-17(11-18)16-29/h4-8,13-14,21-22H,3,9-12,15-17H2,1-2H3;2-6,11-12,20-21,29H,7-10,13-16H2,1H3/t21-,22+;20-,21+/m11/s1.
What are the key properties of methyl 2-[[(3S)-3-(3-ethylphenyl)pyrrolidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate;methyl 2-[[(3S)-3-[3-(hydroxymethyl)phenyl]pyrrolidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate?
methyl 2-[[(3S)-3-(3-ethylphenyl)pyrrolidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate;methyl 2-[[(3S)-3-[3-(hydroxymethyl)phenyl]pyrrolidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate has a molecular weight of 869.08 g/mol, XLogP of 7.26, 14 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[(3S)-3-(3-ethylphenyl)pyrrolidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate;methyl 2-[[(3S)-3-[3-(hydroxymethyl)phenyl]pyrrolidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate is sourced from PubChem (CID 167686102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).