[[6-[2-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-3-pyridinyl]-(2-methoxyphenyl)methyl] methanesulfonate

C26H25NO7S — CID 157468124

IUPAC[[6-[2-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-3-pyridinyl]-(2-methoxyphenyl)methyl] methanesulfonate
SMILESCOc1ccccc1C(OS(C)(=O)=O)c1ccc(CC(=O)C2(c3ccc4c(c3)OCO4)CC2)nc1
InChIInChI=1S/C26H25NO7S/c1-31-21-6-4-3-5-20(21)25(34-35(2,29)30)17-7-9-19(27-15-17)14-24(28)26(11-12-26)18-8-10-22-23(13-18)33-16-32-22/h3-10,13,15,25H,11-12,14,16H2,1-2H3
InChIKeyAUODMKWFISGXLQ-UHFFFAOYSA-N
MW495.55 g/mol
LogP3.73
Rot. Bonds9

About [[6-[2-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-3-pyridinyl]-(2-methoxyphenyl)methyl] methanesulfonate

[[6-[2-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-3-pyridinyl]-(2-methoxyphenyl)methyl] methanesulfonate (PubChem CID 157468124) has the molecular formula C26H25NO7S and a molecular weight of 495.55 g/mol. Its IUPAC name is [[6-[2-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-3-pyridinyl]-(2-methoxyphenyl)methyl] methanesulfonate.

Molecular Properties

Compound Name[[6-[2-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-3-pyridinyl]-(2-methoxyphenyl)methyl] methanesulfonate
PubChem CID157468124
Molecular FormulaC26H25NO7S
Molecular Weight495.55 g/mol
Exact Mass495.14
IUPAC Name[[6-[2-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-3-pyridinyl]-(2-methoxyphenyl)methyl] methanesulfonate
SMILESCOc1ccccc1C(OS(C)(=O)=O)c1ccc(CC(=O)C2(c3ccc4c(c3)OCO4)CC2)nc1
InChIInChI=1S/C26H25NO7S/c1-31-21-6-4-3-5-20(21)25(34-35(2,29)30)17-7-9-19(27-15-17)14-24(28)26(11-12-26)18-8-10-22-23(13-18)33-16-32-22/h3-10,13,15,25H,11-12,14,16H2,1-2H3
InChIKeyAUODMKWFISGXLQ-UHFFFAOYSA-N
XLogP3.73
TPSA101.02 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.55
LogP ≤ 53.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Analyze [[6-[2-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-3-pyridinyl]-(2-methoxyphenyl)methyl] methanesulfonate with MolForge

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Related Compounds

1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-[5-[(2-methoxyphenyl)-pyrrolidin-1-ylmethyl]-2-pyridinyl]ethanone
CID 147471865
1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-[5-(3,4-dimethoxyphenyl)-2-pyridinyl]ethanone
CID 58347066
2-[6-[2-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-3-pyridinyl]benzoic acid;molecular hydrogen
CID 158089108
1-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]-2-[5-(2-methoxybenzoyl)-2-pyridinyl]ethanone
CID 158332254
4-[6-[2-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-3-pyridinyl]benzaldehyde
CID 123753281
1-(1,3-benzodioxol-5-yl)cyclopropane-1-carboxylic acid;5-[(2-methoxyphenyl)methyl]-1,3-thiazol-2-amine
CID 87353045
1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-[4-(2-methoxyphenyl)-3-(trifluoromethyl)phenyl]ethanone
CID 123442688
1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-[5-[4-(hydroxymethyl)phenyl]-4-methyl-2-pyridinyl]ethanone
CID 58347190
1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-[4-(2-propan-2-ylphenyl)phenyl]ethanone
CID 123427327
1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-[5-[(S)-(2-chlorophenyl)-hydroxymethyl]-1,3-thiazol-2-yl]ethanone
CID 58554491
1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-[6-(2-chlorophenyl)-3-pyridinyl]ethanone
CID 147381779
1-(1,3-benzodioxol-5-yl)cyclopropane-1-carboxylic acid;1-(1,3-benzodioxol-5-yl)-N-[5-[(2-methoxyphenyl)methyl]-1,3-thiazol-2-yl]cyclopropane-1-carboxamide
CID 140500368

Frequently Asked Questions

What is the IUPAC name of [[6-[2-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-3-pyridinyl]-(2-methoxyphenyl)methyl] methanesulfonate?
The IUPAC name of [[6-[2-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-3-pyridinyl]-(2-methoxyphenyl)methyl] methanesulfonate (CID 157468124) is [[6-[2-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-3-pyridinyl]-(2-methoxyphenyl)methyl] methanesulfonate.
What is the SMILES notation for [[6-[2-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-3-pyridinyl]-(2-methoxyphenyl)methyl] methanesulfonate?
The canonical SMILES for [[6-[2-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-3-pyridinyl]-(2-methoxyphenyl)methyl] methanesulfonate is COc1ccccc1C(OS(C)(=O)=O)c1ccc(CC(=O)C2(c3ccc4c(c3)OCO4)CC2)nc1.
What is the InChIKey of [[6-[2-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-3-pyridinyl]-(2-methoxyphenyl)methyl] methanesulfonate?
The InChIKey is AUODMKWFISGXLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25NO7S/c1-31-21-6-4-3-5-20(21)25(34-35(2,29)30)17-7-9-19(27-15-17)14-24(28)26(11-12-26)18-8-10-22-23(13-18)33-16-32-22/h3-10,13,15,25H,11-12,14,16H2,1-2H3.
What are the key properties of [[6-[2-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-3-pyridinyl]-(2-methoxyphenyl)methyl] methanesulfonate?
[[6-[2-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-3-pyridinyl]-(2-methoxyphenyl)methyl] methanesulfonate has a molecular weight of 495.55 g/mol, XLogP of 3.73, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [[6-[2-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-3-pyridinyl]-(2-methoxyphenyl)methyl] methanesulfonate is sourced from PubChem (CID 157468124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).