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

C35H39ClN4O4 — CID 164601775

IUPACmethyl 2-[[4-[[6-[(2-chloro-4-cyclopropylphenoxy)methyl]-2-pyridinyl]methyl]piperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate
SMILESCOC(=O)c1ccc2nc(CN3CCC(Cc4cccc(COc5ccc(C6CC6)cc5Cl)n4)CC3)n(C[C@@H]3CCO3)c2c1
InChIInChI=1S/C35H39ClN4O4/c1-42-35(41)26-7-9-31-32(19-26)40(20-29-13-16-43-29)34(38-31)21-39-14-11-23(12-15-39)17-27-3-2-4-28(37-27)22-44-33-10-8-25(18-30(33)36)24-5-6-24/h2-4,7-10,18-19,23-24,29H,5-6,11-17,20-22H2,1H3/t29-/m0/s1
InChIKeyJZWGDAAEFXOYCQ-LJAQVGFWSA-N
MW615.17 g/mol
LogP6.57
Rot. Bonds11

About 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

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 (PubChem CID 164601775) has the molecular formula C35H39ClN4O4 and a molecular weight of 615.17 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namemethyl 2-[[4-[[6-[(2-chloro-4-cyclopropylphenoxy)methyl]-2-pyridinyl]methyl]piperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate
PubChem CID164601775
Molecular FormulaC35H39ClN4O4
Molecular Weight615.17 g/mol
Exact Mass614.27
IUPAC Namemethyl 2-[[4-[[6-[(2-chloro-4-cyclopropylphenoxy)methyl]-2-pyridinyl]methyl]piperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate
SMILESCOC(=O)c1ccc2nc(CN3CCC(Cc4cccc(COc5ccc(C6CC6)cc5Cl)n4)CC3)n(C[C@@H]3CCO3)c2c1
InChIInChI=1S/C35H39ClN4O4/c1-42-35(41)26-7-9-31-32(19-26)40(20-29-13-16-43-29)34(38-31)21-39-14-11-23(12-15-39)17-27-3-2-4-28(37-27)22-44-33-10-8-25(18-30(33)36)24-5-6-24/h2-4,7-10,18-19,23-24,29H,5-6,11-17,20-22H2,1H3/t29-/m0/s1
InChIKeyJZWGDAAEFXOYCQ-LJAQVGFWSA-N
XLogP6.57
TPSA78.71 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500615.17
LogP ≤ 56.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 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 with MolForge

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Related Compounds

methyl 2-[[4-[[6-[(4-chloro-2-fluorophenoxy)methyl]-2-pyridinyl]oxy]piperidin-1-yl]methyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylate
CID 175522717
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
2-[[4-[[6-[(2,4-dichlorophenyl)methoxy]-2-pyridinyl]methyl]piperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid
CID 164601747
methyl 2-[[4-[[6-[(6-fluoro-3-methyl-4-methylidenecyclohexa-1,5-dien-1-yl)methoxy]-2-pyridinyl]methyl]piperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate
CID 174198745
methyl 2-[[4-(6-methoxy-2-pyridinyl)piperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate
CID 167016319
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-[(3-chloro-5-cyanothiophen-2-yl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate
CID 174334682
2-[[4-[[3-[(2,4-dichlorophenoxy)methyl]pyrazol-1-yl]methyl]piperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid;sulfane
CID 167661357
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
methyl 2-[[4-[[6-[[2-fluoro-4-(2-trimethylsilylethynyl)phenoxy]methyl]-2-pyridinyl]oxy]piperidin-1-yl]methyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylate
CID 175522716
methyl 3-(oxetan-2-ylmethyl)-2-(piperazin-1-ylmethyl)benzimidazole-5-carboxylate
CID 175485964
methyl 3-[[(2S)-oxetan-2-yl]methyl]-2-(piperazin-1-ylmethyl)benzimidazole-5-carboxylate
CID 164601697

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COC(=O)c1ccc2nc(CN3CCC(Cc4cccc(COc5ccc(C6CC6)cc5Cl)n4)CC3)n(C[C@@H]3CCO3)c2c1.
What is the InChIKey of 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?
The InChIKey is JZWGDAAEFXOYCQ-LJAQVGFWSA-N. The full InChI is InChI=1S/C35H39ClN4O4/c1-42-35(41)26-7-9-31-32(19-26)40(20-29-13-16-43-29)34(38-31)21-39-14-11-23(12-15-39)17-27-3-2-4-28(37-27)22-44-33-10-8-25(18-30(33)36)24-5-6-24/h2-4,7-10,18-19,23-24,29H,5-6,11-17,20-22H2,1H3/t29-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 615.17 g/mol, XLogP of 6.57, 11 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 164601775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).