methyl 2-[[4-(5-methyl-3-phenylmethoxypyrazol-1-yl)piperidin-1-yl]methyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylate

C30H35N5O4 — CID 175442555

IUPACmethyl 2-[[4-(5-methyl-3-phenylmethoxypyrazol-1-yl)piperidin-1-yl]methyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylate
SMILESCOC(=O)c1ccc2nc(CN3CCC(n4nc(OCc5ccccc5)cc4C)CC3)n(CC3CCO3)c2c1
InChIInChI=1S/C30H35N5O4/c1-21-16-29(39-20-22-6-4-3-5-7-22)32-35(21)24-10-13-33(14-11-24)19-28-31-26-9-8-23(30(36)37-2)17-27(26)34(28)18-25-12-15-38-25/h3-9,16-17,24-25H,10-15,18-20H2,1-2H3
InChIKeyYRWAYJQBVDZQTF-UHFFFAOYSA-N
MW529.64 g/mol
LogP4.53
Rot. Bonds9

About methyl 2-[[4-(5-methyl-3-phenylmethoxypyrazol-1-yl)piperidin-1-yl]methyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylate

methyl 2-[[4-(5-methyl-3-phenylmethoxypyrazol-1-yl)piperidin-1-yl]methyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylate (PubChem CID 175442555) has the molecular formula C30H35N5O4 and a molecular weight of 529.64 g/mol. Its IUPAC name is methyl 2-[[4-(5-methyl-3-phenylmethoxypyrazol-1-yl)piperidin-1-yl]methyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylate.

Molecular Properties

Compound Namemethyl 2-[[4-(5-methyl-3-phenylmethoxypyrazol-1-yl)piperidin-1-yl]methyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylate
PubChem CID175442555
Molecular FormulaC30H35N5O4
Molecular Weight529.64 g/mol
Exact Mass529.27
IUPAC Namemethyl 2-[[4-(5-methyl-3-phenylmethoxypyrazol-1-yl)piperidin-1-yl]methyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylate
SMILESCOC(=O)c1ccc2nc(CN3CCC(n4nc(OCc5ccccc5)cc4C)CC3)n(CC3CCO3)c2c1
InChIInChI=1S/C30H35N5O4/c1-21-16-29(39-20-22-6-4-3-5-7-22)32-35(21)24-10-13-33(14-11-24)19-28-31-26-9-8-23(30(36)37-2)17-27(26)34(28)18-25-12-15-38-25/h3-9,16-17,24-25H,10-15,18-20H2,1-2H3
InChIKeyYRWAYJQBVDZQTF-UHFFFAOYSA-N
XLogP4.53
TPSA83.64 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500529.64
LogP ≤ 54.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Related Compounds

methyl 3-(oxetan-2-ylmethyl)-2-[[4-(3-phenylmethoxypyrazol-1-yl)piperidin-1-yl]methyl]benzimidazole-5-carboxylate
CID 175442675
2-[[4-(4-methyl-3-phenylmethoxypyrazol-1-yl)piperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid
CID 162737611
methyl 2-[[4-(6-methoxy-2-pyridinyl)piperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate
CID 167016319
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 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
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
methyl 2-[[4-[6-(1,2-benzoxazol-3-ylmethoxy)-2-pyridinyl]piperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate
CID 163230717
3-(oxetan-2-ylmethyl)-2-[[4-(3-phenylmethoxyisoquinolin-1-yl)piperazin-1-yl]methyl]benzimidazole-5-carboxylic acid
CID 170162323
methyl 3-[[(2S)-oxetan-2-yl]methyl]-2-[[4-[6-[[4-(triazol-2-yl)phenyl]methoxy]-2-pyridinyl]-3,6-dihydro-2H-pyridin-1-yl]methyl]benzimidazole-5-carboxylate
CID 155090418
benzyl 3-(oxetan-2-ylmethyl)-2-[[3-oxo-4-(6-phenylmethoxy-2-pyridinyl)piperazin-1-yl]methyl]benzimidazole-5-carboxylate
CID 162737413
methyl 2-[[4-[6-[[4-methanimidoyl-3-(methylamino)phenyl]methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylate
CID 167020929

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[4-(5-methyl-3-phenylmethoxypyrazol-1-yl)piperidin-1-yl]methyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylate?
The IUPAC name of methyl 2-[[4-(5-methyl-3-phenylmethoxypyrazol-1-yl)piperidin-1-yl]methyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylate (CID 175442555) is methyl 2-[[4-(5-methyl-3-phenylmethoxypyrazol-1-yl)piperidin-1-yl]methyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylate.
What is the SMILES notation for methyl 2-[[4-(5-methyl-3-phenylmethoxypyrazol-1-yl)piperidin-1-yl]methyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylate?
The canonical SMILES for methyl 2-[[4-(5-methyl-3-phenylmethoxypyrazol-1-yl)piperidin-1-yl]methyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylate is COC(=O)c1ccc2nc(CN3CCC(n4nc(OCc5ccccc5)cc4C)CC3)n(CC3CCO3)c2c1.
What is the InChIKey of methyl 2-[[4-(5-methyl-3-phenylmethoxypyrazol-1-yl)piperidin-1-yl]methyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylate?
The InChIKey is YRWAYJQBVDZQTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H35N5O4/c1-21-16-29(39-20-22-6-4-3-5-7-22)32-35(21)24-10-13-33(14-11-24)19-28-31-26-9-8-23(30(36)37-2)17-27(26)34(28)18-25-12-15-38-25/h3-9,16-17,24-25H,10-15,18-20H2,1-2H3.
What are the key properties of methyl 2-[[4-(5-methyl-3-phenylmethoxypyrazol-1-yl)piperidin-1-yl]methyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylate?
methyl 2-[[4-(5-methyl-3-phenylmethoxypyrazol-1-yl)piperidin-1-yl]methyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylate has a molecular weight of 529.64 g/mol, XLogP of 4.53, 9 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[4-(5-methyl-3-phenylmethoxypyrazol-1-yl)piperidin-1-yl]methyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylate is sourced from PubChem (CID 175442555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).