2-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-4-pyridin-3-yl-3,3a,5,6,7,7a-hexahydro-1H-isoindol-4-ol

C21H23ClN2O3 — CID 110223345

IUPAC2-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-4-pyridin-3-yl-3,3a,5,6,7,7a-hexahydro-1H-isoindol-4-ol
SMILESOC1(c2cccnc2)CCCC2CN(Cc3cc4c(cc3Cl)OCO4)CC21
InChIInChI=1S/C21H23ClN2O3/c22-18-8-20-19(26-13-27-20)7-15(18)11-24-10-14-3-1-5-21(25,17(14)12-24)16-4-2-6-23-9-16/h2,4,6-9,14,17,25H,1,3,5,10-13H2
InChIKeySSUXVZYXEZIFCA-UHFFFAOYSA-N
MW386.88 g/mol
LogP3.58
Rot. Bonds3

About 2-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-4-pyridin-3-yl-3,3a,5,6,7,7a-hexahydro-1H-isoindol-4-ol

2-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-4-pyridin-3-yl-3,3a,5,6,7,7a-hexahydro-1H-isoindol-4-ol (PubChem CID 110223345) has the molecular formula C21H23ClN2O3 and a molecular weight of 386.88 g/mol. Its IUPAC name is 2-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-4-pyridin-3-yl-3,3a,5,6,7,7a-hexahydro-1H-isoindol-4-ol.

Molecular Properties

Compound Name2-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-4-pyridin-3-yl-3,3a,5,6,7,7a-hexahydro-1H-isoindol-4-ol
PubChem CID110223345
Molecular FormulaC21H23ClN2O3
Molecular Weight386.88 g/mol
Exact Mass386.14
IUPAC Name2-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-4-pyridin-3-yl-3,3a,5,6,7,7a-hexahydro-1H-isoindol-4-ol
SMILESOC1(c2cccnc2)CCCC2CN(Cc3cc4c(cc3Cl)OCO4)CC21
InChIInChI=1S/C21H23ClN2O3/c22-18-8-20-19(26-13-27-20)7-15(18)11-24-10-14-3-1-5-21(25,17(14)12-24)16-4-2-6-23-9-16/h2,4,6-9,14,17,25H,1,3,5,10-13H2
InChIKeySSUXVZYXEZIFCA-UHFFFAOYSA-N
XLogP3.58
TPSA54.82 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.88
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-4-pyridin-3-yl-3,3a,5,6,7,7a-hexahydro-1H-isoindol-4-ol?
The IUPAC name of 2-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-4-pyridin-3-yl-3,3a,5,6,7,7a-hexahydro-1H-isoindol-4-ol (CID 110223345) is 2-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-4-pyridin-3-yl-3,3a,5,6,7,7a-hexahydro-1H-isoindol-4-ol.
What is the SMILES notation for 2-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-4-pyridin-3-yl-3,3a,5,6,7,7a-hexahydro-1H-isoindol-4-ol?
The canonical SMILES for 2-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-4-pyridin-3-yl-3,3a,5,6,7,7a-hexahydro-1H-isoindol-4-ol is OC1(c2cccnc2)CCCC2CN(Cc3cc4c(cc3Cl)OCO4)CC21.
What is the InChIKey of 2-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-4-pyridin-3-yl-3,3a,5,6,7,7a-hexahydro-1H-isoindol-4-ol?
The InChIKey is SSUXVZYXEZIFCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23ClN2O3/c22-18-8-20-19(26-13-27-20)7-15(18)11-24-10-14-3-1-5-21(25,17(14)12-24)16-4-2-6-23-9-16/h2,4,6-9,14,17,25H,1,3,5,10-13H2.
What are the key properties of 2-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-4-pyridin-3-yl-3,3a,5,6,7,7a-hexahydro-1H-isoindol-4-ol?
2-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-4-pyridin-3-yl-3,3a,5,6,7,7a-hexahydro-1H-isoindol-4-ol has a molecular weight of 386.88 g/mol, XLogP of 3.58, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-4-pyridin-3-yl-3,3a,5,6,7,7a-hexahydro-1H-isoindol-4-ol is sourced from PubChem (CID 110223345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).