3-(2-methoxyethyl)-2-[[4-[2-(4-methoxyphenyl)-2-methyl-1,3-benzodioxol-4-yl]piperidin-1-yl]methyl]benzimidazole-5-carboxylic acid

C32H35N3O6 — CID 146609043

IUPAC3-(2-methoxyethyl)-2-[[4-[2-(4-methoxyphenyl)-2-methyl-1,3-benzodioxol-4-yl]piperidin-1-yl]methyl]benzimidazole-5-carboxylic acid
SMILESCOCCn1c(CN2CCC(c3cccc4c3OC(C)(c3ccc(OC)cc3)O4)CC2)nc2ccc(C(=O)O)cc21
InChIInChI=1S/C32H35N3O6/c1-32(23-8-10-24(39-3)11-9-23)40-28-6-4-5-25(30(28)41-32)21-13-15-34(16-14-21)20-29-33-26-12-7-22(31(36)37)19-27(26)35(29)17-18-38-2/h4-12,19,21H,13-18,20H2,1-3H3,(H,36,37)
InChIKeyGGAGXIPWBVPMSC-UHFFFAOYSA-N
MW557.65 g/mol
LogP5.41
Rot. Bonds9

About 3-(2-methoxyethyl)-2-[[4-[2-(4-methoxyphenyl)-2-methyl-1,3-benzodioxol-4-yl]piperidin-1-yl]methyl]benzimidazole-5-carboxylic acid

3-(2-methoxyethyl)-2-[[4-[2-(4-methoxyphenyl)-2-methyl-1,3-benzodioxol-4-yl]piperidin-1-yl]methyl]benzimidazole-5-carboxylic acid (PubChem CID 146609043) has the molecular formula C32H35N3O6 and a molecular weight of 557.65 g/mol. Its IUPAC name is 3-(2-methoxyethyl)-2-[[4-[2-(4-methoxyphenyl)-2-methyl-1,3-benzodioxol-4-yl]piperidin-1-yl]methyl]benzimidazole-5-carboxylic acid.

Molecular Properties

Compound Name3-(2-methoxyethyl)-2-[[4-[2-(4-methoxyphenyl)-2-methyl-1,3-benzodioxol-4-yl]piperidin-1-yl]methyl]benzimidazole-5-carboxylic acid
PubChem CID146609043
Molecular FormulaC32H35N3O6
Molecular Weight557.65 g/mol
Exact Mass557.25
IUPAC Name3-(2-methoxyethyl)-2-[[4-[2-(4-methoxyphenyl)-2-methyl-1,3-benzodioxol-4-yl]piperidin-1-yl]methyl]benzimidazole-5-carboxylic acid
SMILESCOCCn1c(CN2CCC(c3cccc4c3OC(C)(c3ccc(OC)cc3)O4)CC2)nc2ccc(C(=O)O)cc21
InChIInChI=1S/C32H35N3O6/c1-32(23-8-10-24(39-3)11-9-23)40-28-6-4-5-25(30(28)41-32)21-13-15-34(16-14-21)20-29-33-26-12-7-22(31(36)37)19-27(26)35(29)17-18-38-2/h4-12,19,21H,13-18,20H2,1-3H3,(H,36,37)
InChIKeyGGAGXIPWBVPMSC-UHFFFAOYSA-N
XLogP5.41
TPSA95.28 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500557.65
LogP ≤ 55.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-(2-methoxyethyl)-2-[[4-[2-(4-methoxyphenyl)-2-methyl-1,3-benzodioxol-4-yl]piperidin-1-yl]methyl]benzimidazole-5-carboxylic acid?
The IUPAC name of 3-(2-methoxyethyl)-2-[[4-[2-(4-methoxyphenyl)-2-methyl-1,3-benzodioxol-4-yl]piperidin-1-yl]methyl]benzimidazole-5-carboxylic acid (CID 146609043) is 3-(2-methoxyethyl)-2-[[4-[2-(4-methoxyphenyl)-2-methyl-1,3-benzodioxol-4-yl]piperidin-1-yl]methyl]benzimidazole-5-carboxylic acid.
What is the SMILES notation for 3-(2-methoxyethyl)-2-[[4-[2-(4-methoxyphenyl)-2-methyl-1,3-benzodioxol-4-yl]piperidin-1-yl]methyl]benzimidazole-5-carboxylic acid?
The canonical SMILES for 3-(2-methoxyethyl)-2-[[4-[2-(4-methoxyphenyl)-2-methyl-1,3-benzodioxol-4-yl]piperidin-1-yl]methyl]benzimidazole-5-carboxylic acid is COCCn1c(CN2CCC(c3cccc4c3OC(C)(c3ccc(OC)cc3)O4)CC2)nc2ccc(C(=O)O)cc21.
What is the InChIKey of 3-(2-methoxyethyl)-2-[[4-[2-(4-methoxyphenyl)-2-methyl-1,3-benzodioxol-4-yl]piperidin-1-yl]methyl]benzimidazole-5-carboxylic acid?
The InChIKey is GGAGXIPWBVPMSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H35N3O6/c1-32(23-8-10-24(39-3)11-9-23)40-28-6-4-5-25(30(28)41-32)21-13-15-34(16-14-21)20-29-33-26-12-7-22(31(36)37)19-27(26)35(29)17-18-38-2/h4-12,19,21H,13-18,20H2,1-3H3,(H,36,37).
What are the key properties of 3-(2-methoxyethyl)-2-[[4-[2-(4-methoxyphenyl)-2-methyl-1,3-benzodioxol-4-yl]piperidin-1-yl]methyl]benzimidazole-5-carboxylic acid?
3-(2-methoxyethyl)-2-[[4-[2-(4-methoxyphenyl)-2-methyl-1,3-benzodioxol-4-yl]piperidin-1-yl]methyl]benzimidazole-5-carboxylic acid has a molecular weight of 557.65 g/mol, XLogP of 5.41, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-methoxyethyl)-2-[[4-[2-(4-methoxyphenyl)-2-methyl-1,3-benzodioxol-4-yl]piperidin-1-yl]methyl]benzimidazole-5-carboxylic acid is sourced from PubChem (CID 146609043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).