2-[[4-[[2-(5-chloro-2-pyridinyl)-2-methyl-1,3-benzodioxol-4-yl]methyl]piperidin-1-yl]methyl]-3-[(3-ethyl-1,2-dihydroimidazol-4-yl)methyl]benzimidazole-5-carboxylic acid

C34H37ClN6O4 — CID 166114352

IUPAC2-[[4-[[2-(5-chloro-2-pyridinyl)-2-methyl-1,3-benzodioxol-4-yl]methyl]piperidin-1-yl]methyl]-3-[(3-ethyl-1,2-dihydroimidazol-4-yl)methyl]benzimidazole-5-carboxylic acid
SMILESCCN1CNC=C1Cn1c(CN2CCC(Cc3cccc4c3OC(C)(c3ccc(Cl)cn3)O4)CC2)nc2ccc(C(=O)O)cc21
InChIInChI=1S/C34H37ClN6O4/c1-3-40-21-36-18-26(40)19-41-28-16-24(33(42)43)7-9-27(28)38-31(41)20-39-13-11-22(12-14-39)15-23-5-4-6-29-32(23)45-34(2,44-29)30-10-8-25(35)17-37-30/h4-10,16-18,22,36H,3,11-15,19-21H2,1-2H3,(H,42,43)
InChIKeyVENFLVYCLKVPML-UHFFFAOYSA-N
MW629.16 g/mol
LogP5.61
Rot. Bonds9

About 2-[[4-[[2-(5-chloro-2-pyridinyl)-2-methyl-1,3-benzodioxol-4-yl]methyl]piperidin-1-yl]methyl]-3-[(3-ethyl-1,2-dihydroimidazol-4-yl)methyl]benzimidazole-5-carboxylic acid

2-[[4-[[2-(5-chloro-2-pyridinyl)-2-methyl-1,3-benzodioxol-4-yl]methyl]piperidin-1-yl]methyl]-3-[(3-ethyl-1,2-dihydroimidazol-4-yl)methyl]benzimidazole-5-carboxylic acid (PubChem CID 166114352) has the molecular formula C34H37ClN6O4 and a molecular weight of 629.16 g/mol. Its IUPAC name is 2-[[4-[[2-(5-chloro-2-pyridinyl)-2-methyl-1,3-benzodioxol-4-yl]methyl]piperidin-1-yl]methyl]-3-[(3-ethyl-1,2-dihydroimidazol-4-yl)methyl]benzimidazole-5-carboxylic acid.

Molecular Properties

Compound Name2-[[4-[[2-(5-chloro-2-pyridinyl)-2-methyl-1,3-benzodioxol-4-yl]methyl]piperidin-1-yl]methyl]-3-[(3-ethyl-1,2-dihydroimidazol-4-yl)methyl]benzimidazole-5-carboxylic acid
PubChem CID166114352
Molecular FormulaC34H37ClN6O4
Molecular Weight629.16 g/mol
Exact Mass628.26
IUPAC Name2-[[4-[[2-(5-chloro-2-pyridinyl)-2-methyl-1,3-benzodioxol-4-yl]methyl]piperidin-1-yl]methyl]-3-[(3-ethyl-1,2-dihydroimidazol-4-yl)methyl]benzimidazole-5-carboxylic acid
SMILESCCN1CNC=C1Cn1c(CN2CCC(Cc3cccc4c3OC(C)(c3ccc(Cl)cn3)O4)CC2)nc2ccc(C(=O)O)cc21
InChIInChI=1S/C34H37ClN6O4/c1-3-40-21-36-18-26(40)19-41-28-16-24(33(42)43)7-9-27(28)38-31(41)20-39-13-11-22(12-14-39)15-23-5-4-6-29-32(23)45-34(2,44-29)30-10-8-25(35)17-37-30/h4-10,16-18,22,36H,3,11-15,19-21H2,1-2H3,(H,42,43)
InChIKeyVENFLVYCLKVPML-UHFFFAOYSA-N
XLogP5.61
TPSA104.98 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500629.16
LogP ≤ 55.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 2-[[4-[[2-(5-chloro-2-pyridinyl)-2-methyl-1,3-benzodioxol-4-yl]methyl]piperidin-1-yl]methyl]-3-[(3-ethyl-1,2-dihydroimidazol-4-yl)methyl]benzimidazole-5-carboxylic acid with MolForge

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Launch Full Analysis

Related Compounds

2-[[3-[[2-(5-chloro-2-pyridinyl)-2-methyl-1,3-benzodioxol-4-yl]methyl]azetidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid
CID 166496964
2-[[4-[(2S)-2-(5-chloro-2-pyridinyl)-2-methyl-1,3-benzodioxol-4-yl]piperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid;cyclobutane;methanol
CID 165091983
1-[2-[[4-[(2S)-2-(5-chloro-2-pyridinyl)-2-methyl-1,3-benzodioxol-4-yl]piperidin-1-yl]methyl]-3-(2,4-dihydroxybutyl)benzimidazol-5-yl]ethanone
CID 164974292
2-[[4-[2-(5-chloro-2-pyridinyl)-2-methyl-1,3-benzodioxol-4-yl]piperidin-1-yl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylate
CID 153295689
2-[[4-[(2R)-2-(5-chloro-2-pyridinyl)-2-methyl-1,3-benzodioxol-4-yl]-2,5-difluorophenyl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid
CID 167189293
2-[[4-[(2S)-2-(5-chloro-2-pyridinyl)-2-methyl-1,3-benzodioxol-4-yl]piperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid;(2S,3S,4S,5R,6R)-3,4,5-trihydroxy-6-methoxyoxane-2-carboxylic acid
CID 165108100
2-[[4-[(2S)-2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]piperidin-1-yl]methyl]-3-[(3-ethylimidazol-4-yl)methyl]benzimidazole-5-carboxylic acid
CID 146609000
2-[[4-[(2S)-2-(5-chloro-2-pyridinyl)-2-methyl-1,3-benzodioxol-4-yl]piperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid;cyclobutane;(2S,3S,4S,5R,6R)-3,4,5-trihydroxy-6-methoxyoxane-2-carboxylic acid
CID 165026510
2-[[4-[2-(5-chloro-2-pyridinyl)-2-methyl-1,3-benzodioxol-4-yl]-2,3,6-trifluorophenyl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid
CID 156813630
2-[[4-[2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]piperidin-1-yl]methyl]-3-(2-morpholin-4-ylethyl)benzimidazole-5-carboxylic acid
CID 146609169
2-[[4-[(2R)-2-(5-chloro-2-pyridinyl)-2-methyl-1,3-benzodioxol-4-yl]piperidin-1-yl]methyl]-1-[[(2S)-oxetan-2-yl]methyl]thieno[2,3-d]imidazole-5-carboxylic acid
CID 167137893
3-[2-[[4-[2-(5-chloro-2-pyridinyl)-2-methyl-1,3-benzodioxol-4-yl]piperidin-1-yl]methyl]-3-methylbenzimidazol-5-yl]-4H-1,2,4-oxadiazol-5-one;ethane
CID 178060388

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[[2-(5-chloro-2-pyridinyl)-2-methyl-1,3-benzodioxol-4-yl]methyl]piperidin-1-yl]methyl]-3-[(3-ethyl-1,2-dihydroimidazol-4-yl)methyl]benzimidazole-5-carboxylic acid?
The IUPAC name of 2-[[4-[[2-(5-chloro-2-pyridinyl)-2-methyl-1,3-benzodioxol-4-yl]methyl]piperidin-1-yl]methyl]-3-[(3-ethyl-1,2-dihydroimidazol-4-yl)methyl]benzimidazole-5-carboxylic acid (CID 166114352) is 2-[[4-[[2-(5-chloro-2-pyridinyl)-2-methyl-1,3-benzodioxol-4-yl]methyl]piperidin-1-yl]methyl]-3-[(3-ethyl-1,2-dihydroimidazol-4-yl)methyl]benzimidazole-5-carboxylic acid.
What is the SMILES notation for 2-[[4-[[2-(5-chloro-2-pyridinyl)-2-methyl-1,3-benzodioxol-4-yl]methyl]piperidin-1-yl]methyl]-3-[(3-ethyl-1,2-dihydroimidazol-4-yl)methyl]benzimidazole-5-carboxylic acid?
The canonical SMILES for 2-[[4-[[2-(5-chloro-2-pyridinyl)-2-methyl-1,3-benzodioxol-4-yl]methyl]piperidin-1-yl]methyl]-3-[(3-ethyl-1,2-dihydroimidazol-4-yl)methyl]benzimidazole-5-carboxylic acid is CCN1CNC=C1Cn1c(CN2CCC(Cc3cccc4c3OC(C)(c3ccc(Cl)cn3)O4)CC2)nc2ccc(C(=O)O)cc21.
What is the InChIKey of 2-[[4-[[2-(5-chloro-2-pyridinyl)-2-methyl-1,3-benzodioxol-4-yl]methyl]piperidin-1-yl]methyl]-3-[(3-ethyl-1,2-dihydroimidazol-4-yl)methyl]benzimidazole-5-carboxylic acid?
The InChIKey is VENFLVYCLKVPML-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H37ClN6O4/c1-3-40-21-36-18-26(40)19-41-28-16-24(33(42)43)7-9-27(28)38-31(41)20-39-13-11-22(12-14-39)15-23-5-4-6-29-32(23)45-34(2,44-29)30-10-8-25(35)17-37-30/h4-10,16-18,22,36H,3,11-15,19-21H2,1-2H3,(H,42,43).
What are the key properties of 2-[[4-[[2-(5-chloro-2-pyridinyl)-2-methyl-1,3-benzodioxol-4-yl]methyl]piperidin-1-yl]methyl]-3-[(3-ethyl-1,2-dihydroimidazol-4-yl)methyl]benzimidazole-5-carboxylic acid?
2-[[4-[[2-(5-chloro-2-pyridinyl)-2-methyl-1,3-benzodioxol-4-yl]methyl]piperidin-1-yl]methyl]-3-[(3-ethyl-1,2-dihydroimidazol-4-yl)methyl]benzimidazole-5-carboxylic acid has a molecular weight of 629.16 g/mol, XLogP of 5.61, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[[2-(5-chloro-2-pyridinyl)-2-methyl-1,3-benzodioxol-4-yl]methyl]piperidin-1-yl]methyl]-3-[(3-ethyl-1,2-dihydroimidazol-4-yl)methyl]benzimidazole-5-carboxylic acid is sourced from PubChem (CID 166114352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).