benzyl 3-(oxetan-2-ylmethyl)-2-[[3-oxo-4-(6-phenylmethoxy-2-pyridinyl)piperazin-1-yl]methyl]benzimidazole-5-carboxylate

C36H35N5O5 — CID 162737413

IUPACbenzyl 3-(oxetan-2-ylmethyl)-2-[[3-oxo-4-(6-phenylmethoxy-2-pyridinyl)piperazin-1-yl]methyl]benzimidazole-5-carboxylate
SMILESO=C(OCc1ccccc1)c1ccc2nc(CN3CCN(c4cccc(OCc5ccccc5)n4)C(=O)C3)n(CC3CCO3)c2c1
InChIInChI=1S/C36H35N5O5/c42-35-23-39(17-18-40(35)32-12-7-13-34(38-32)45-24-26-8-3-1-4-9-26)22-33-37-30-15-14-28(20-31(30)41(33)21-29-16-19-44-29)36(43)46-25-27-10-5-2-6-11-27/h1-15,20,29H,16-19,21-25H2
InChIKeyMLLCKSQGWJXOSV-UHFFFAOYSA-N
MW617.71 g/mol
LogP5.01
Rot. Bonds11

About benzyl 3-(oxetan-2-ylmethyl)-2-[[3-oxo-4-(6-phenylmethoxy-2-pyridinyl)piperazin-1-yl]methyl]benzimidazole-5-carboxylate

benzyl 3-(oxetan-2-ylmethyl)-2-[[3-oxo-4-(6-phenylmethoxy-2-pyridinyl)piperazin-1-yl]methyl]benzimidazole-5-carboxylate (PubChem CID 162737413) has the molecular formula C36H35N5O5 and a molecular weight of 617.71 g/mol. Its IUPAC name is benzyl 3-(oxetan-2-ylmethyl)-2-[[3-oxo-4-(6-phenylmethoxy-2-pyridinyl)piperazin-1-yl]methyl]benzimidazole-5-carboxylate.

Molecular Properties

Compound Namebenzyl 3-(oxetan-2-ylmethyl)-2-[[3-oxo-4-(6-phenylmethoxy-2-pyridinyl)piperazin-1-yl]methyl]benzimidazole-5-carboxylate
PubChem CID162737413
Molecular FormulaC36H35N5O5
Molecular Weight617.71 g/mol
Exact Mass617.26
IUPAC Namebenzyl 3-(oxetan-2-ylmethyl)-2-[[3-oxo-4-(6-phenylmethoxy-2-pyridinyl)piperazin-1-yl]methyl]benzimidazole-5-carboxylate
SMILESO=C(OCc1ccccc1)c1ccc2nc(CN3CCN(c4cccc(OCc5ccccc5)n4)C(=O)C3)n(CC3CCO3)c2c1
InChIInChI=1S/C36H35N5O5/c42-35-23-39(17-18-40(35)32-12-7-13-34(38-32)45-24-26-8-3-1-4-9-26)22-33-37-30-15-14-28(20-31(30)41(33)21-29-16-19-44-29)36(43)46-25-27-10-5-2-6-11-27/h1-15,20,29H,16-19,21-25H2
InChIKeyMLLCKSQGWJXOSV-UHFFFAOYSA-N
XLogP5.01
TPSA99.02 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500617.71
LogP ≤ 55.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Related Compounds

2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]-3-oxopiperazin-1-yl]methyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylic acid
CID 155090399
2-[[4-[6-[(5-carbamoylpyrimidin-2-yl)methoxy]-2-pyridinyl]piperazin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid
CID 162737526
methyl 2-[[4-(5-methyl-3-phenylmethoxypyrazol-1-yl)piperidin-1-yl]methyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylate
CID 175442555
3-(oxetan-2-ylmethyl)-2-[[4-(3-phenylmethoxyisoquinolin-1-yl)piperazin-1-yl]methyl]benzimidazole-5-carboxylic acid
CID 170162323
2-[[4-[6-[(5-cyanopyrimidin-2-yl)methoxy]-2-pyridinyl]piperazin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid
CID 162737654
3-[[(2S)-oxetan-2-yl]methyl]-2-[[4-[6-(piperazin-1-ylmethoxy)-2-pyridinyl]piperazin-1-yl]methyl]benzimidazole-5-carboxylic acid
CID 164708964
methyl 3-(oxetan-2-ylmethyl)-2-[[4-(3-phenylmethoxypyrazol-1-yl)piperidin-1-yl]methyl]benzimidazole-5-carboxylate
CID 175442675
3-[[(2S)-oxetan-2-yl]methyl]-2-[[4-[6-(quinolin-7-ylmethoxy)-2-pyridinyl]piperidin-1-yl]methyl]benzimidazole-5-carboxylic acid
CID 163230655
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
2-[[4-[6-(oxan-4-ylmethoxy)-2-pyridinyl]piperazin-1-yl]methyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylic acid
CID 175442644
2-[[4-[6-(oxan-4-ylmethoxy)-2-pyridinyl]piperazin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid
CID 162737447
2-[[4-[6-[(4-cyclopropyl-1,3-thiazol-2-yl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid
CID 164708953

Frequently Asked Questions

What is the IUPAC name of benzyl 3-(oxetan-2-ylmethyl)-2-[[3-oxo-4-(6-phenylmethoxy-2-pyridinyl)piperazin-1-yl]methyl]benzimidazole-5-carboxylate?
The IUPAC name of benzyl 3-(oxetan-2-ylmethyl)-2-[[3-oxo-4-(6-phenylmethoxy-2-pyridinyl)piperazin-1-yl]methyl]benzimidazole-5-carboxylate (CID 162737413) is benzyl 3-(oxetan-2-ylmethyl)-2-[[3-oxo-4-(6-phenylmethoxy-2-pyridinyl)piperazin-1-yl]methyl]benzimidazole-5-carboxylate.
What is the SMILES notation for benzyl 3-(oxetan-2-ylmethyl)-2-[[3-oxo-4-(6-phenylmethoxy-2-pyridinyl)piperazin-1-yl]methyl]benzimidazole-5-carboxylate?
The canonical SMILES for benzyl 3-(oxetan-2-ylmethyl)-2-[[3-oxo-4-(6-phenylmethoxy-2-pyridinyl)piperazin-1-yl]methyl]benzimidazole-5-carboxylate is O=C(OCc1ccccc1)c1ccc2nc(CN3CCN(c4cccc(OCc5ccccc5)n4)C(=O)C3)n(CC3CCO3)c2c1.
What is the InChIKey of benzyl 3-(oxetan-2-ylmethyl)-2-[[3-oxo-4-(6-phenylmethoxy-2-pyridinyl)piperazin-1-yl]methyl]benzimidazole-5-carboxylate?
The InChIKey is MLLCKSQGWJXOSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H35N5O5/c42-35-23-39(17-18-40(35)32-12-7-13-34(38-32)45-24-26-8-3-1-4-9-26)22-33-37-30-15-14-28(20-31(30)41(33)21-29-16-19-44-29)36(43)46-25-27-10-5-2-6-11-27/h1-15,20,29H,16-19,21-25H2.
What are the key properties of benzyl 3-(oxetan-2-ylmethyl)-2-[[3-oxo-4-(6-phenylmethoxy-2-pyridinyl)piperazin-1-yl]methyl]benzimidazole-5-carboxylate?
benzyl 3-(oxetan-2-ylmethyl)-2-[[3-oxo-4-(6-phenylmethoxy-2-pyridinyl)piperazin-1-yl]methyl]benzimidazole-5-carboxylate has a molecular weight of 617.71 g/mol, XLogP of 5.01, 11 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 3-(oxetan-2-ylmethyl)-2-[[3-oxo-4-(6-phenylmethoxy-2-pyridinyl)piperazin-1-yl]methyl]benzimidazole-5-carboxylate is sourced from PubChem (CID 162737413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).