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

C29H33N5O4 — CID 175442675

IUPACmethyl 3-(oxetan-2-ylmethyl)-2-[[4-(3-phenylmethoxypyrazol-1-yl)piperidin-1-yl]methyl]benzimidazole-5-carboxylate
SMILESCOC(=O)c1ccc2nc(CN3CCC(n4ccc(OCc5ccccc5)n4)CC3)n(CC3CCO3)c2c1
InChIInChI=1S/C29H33N5O4/c1-36-29(35)22-7-8-25-26(17-22)33(18-24-12-16-37-24)27(30-25)19-32-13-9-23(10-14-32)34-15-11-28(31-34)38-20-21-5-3-2-4-6-21/h2-8,11,15,17,23-24H,9-10,12-14,16,18-20H2,1H3
InChIKeyAKTASSXZGGUESI-UHFFFAOYSA-N
MW515.61 g/mol
LogP4.22
Rot. Bonds9

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

methyl 3-(oxetan-2-ylmethyl)-2-[[4-(3-phenylmethoxypyrazol-1-yl)piperidin-1-yl]methyl]benzimidazole-5-carboxylate (PubChem CID 175442675) has the molecular formula C29H33N5O4 and a molecular weight of 515.61 g/mol. Its IUPAC name is methyl 3-(oxetan-2-ylmethyl)-2-[[4-(3-phenylmethoxypyrazol-1-yl)piperidin-1-yl]methyl]benzimidazole-5-carboxylate.

Molecular Properties

Compound Namemethyl 3-(oxetan-2-ylmethyl)-2-[[4-(3-phenylmethoxypyrazol-1-yl)piperidin-1-yl]methyl]benzimidazole-5-carboxylate
PubChem CID175442675
Molecular FormulaC29H33N5O4
Molecular Weight515.61 g/mol
Exact Mass515.25
IUPAC Namemethyl 3-(oxetan-2-ylmethyl)-2-[[4-(3-phenylmethoxypyrazol-1-yl)piperidin-1-yl]methyl]benzimidazole-5-carboxylate
SMILESCOC(=O)c1ccc2nc(CN3CCC(n4ccc(OCc5ccccc5)n4)CC3)n(CC3CCO3)c2c1
InChIInChI=1S/C29H33N5O4/c1-36-29(35)22-7-8-25-26(17-22)33(18-24-12-16-37-24)27(30-25)19-32-13-9-23(10-14-32)34-15-11-28(31-34)38-20-21-5-3-2-4-6-21/h2-8,11,15,17,23-24H,9-10,12-14,16,18-20H2,1H3
InChIKeyAKTASSXZGGUESI-UHFFFAOYSA-N
XLogP4.22
TPSA83.64 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.61
LogP ≤ 54.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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

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Related Compounds

methyl 2-[[4-(5-methyl-3-phenylmethoxypyrazol-1-yl)piperidin-1-yl]methyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylate
CID 175442555
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 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-[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-[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
3-[[(2S)-oxetan-2-yl]methyl]-2-[[4-[3-(phenoxymethyl)pyrazol-1-yl]piperidin-1-yl]methyl]benzimidazole-5-carboxylic acid;3-[[(2S)-oxetan-2-yl]methyl]-2-[[4-[5-(phenoxymethyl)pyrazol-1-yl]piperidin-1-yl]methyl]benzimidazole-5-carboxylic acid
CID 165001362
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
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

Frequently Asked Questions

What is the IUPAC name of methyl 3-(oxetan-2-ylmethyl)-2-[[4-(3-phenylmethoxypyrazol-1-yl)piperidin-1-yl]methyl]benzimidazole-5-carboxylate?
The IUPAC name of methyl 3-(oxetan-2-ylmethyl)-2-[[4-(3-phenylmethoxypyrazol-1-yl)piperidin-1-yl]methyl]benzimidazole-5-carboxylate (CID 175442675) is methyl 3-(oxetan-2-ylmethyl)-2-[[4-(3-phenylmethoxypyrazol-1-yl)piperidin-1-yl]methyl]benzimidazole-5-carboxylate.
What is the SMILES notation for methyl 3-(oxetan-2-ylmethyl)-2-[[4-(3-phenylmethoxypyrazol-1-yl)piperidin-1-yl]methyl]benzimidazole-5-carboxylate?
The canonical SMILES for methyl 3-(oxetan-2-ylmethyl)-2-[[4-(3-phenylmethoxypyrazol-1-yl)piperidin-1-yl]methyl]benzimidazole-5-carboxylate is COC(=O)c1ccc2nc(CN3CCC(n4ccc(OCc5ccccc5)n4)CC3)n(CC3CCO3)c2c1.
What is the InChIKey of methyl 3-(oxetan-2-ylmethyl)-2-[[4-(3-phenylmethoxypyrazol-1-yl)piperidin-1-yl]methyl]benzimidazole-5-carboxylate?
The InChIKey is AKTASSXZGGUESI-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33N5O4/c1-36-29(35)22-7-8-25-26(17-22)33(18-24-12-16-37-24)27(30-25)19-32-13-9-23(10-14-32)34-15-11-28(31-34)38-20-21-5-3-2-4-6-21/h2-8,11,15,17,23-24H,9-10,12-14,16,18-20H2,1H3.
What are the key properties of methyl 3-(oxetan-2-ylmethyl)-2-[[4-(3-phenylmethoxypyrazol-1-yl)piperidin-1-yl]methyl]benzimidazole-5-carboxylate?
methyl 3-(oxetan-2-ylmethyl)-2-[[4-(3-phenylmethoxypyrazol-1-yl)piperidin-1-yl]methyl]benzimidazole-5-carboxylate has a molecular weight of 515.61 g/mol, XLogP of 4.22, 9 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(oxetan-2-ylmethyl)-2-[[4-(3-phenylmethoxypyrazol-1-yl)piperidin-1-yl]methyl]benzimidazole-5-carboxylate is sourced from PubChem (CID 175442675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).