[(1R,2R,4aS,8aS)-2-(1,3-benzodioxol-5-yl)-1,2,4a,5,6,7,8,8a-octahydronaphthalen-1-yl]-pyrrolidin-1-ylmethanone

C22H27NO3 — CID 162951652

IUPAC[(1R,2R,4aS,8aS)-2-(1,3-benzodioxol-5-yl)-1,2,4a,5,6,7,8,8a-octahydronaphthalen-1-yl]-pyrrolidin-1-ylmethanone
SMILESO=C([C@@H]1[C@H]2CCCC[C@H]2C=C[C@H]1c1ccc2c(c1)OCO2)N1CCCC1
InChIInChI=1S/C22H27NO3/c24-22(23-11-3-4-12-23)21-17-6-2-1-5-15(17)7-9-18(21)16-8-10-19-20(13-16)26-14-25-19/h7-10,13,15,17-18,21H,1-6,11-12,14H2/t15-,17-,18-,21+/m0/s1
InChIKeyQXSFPRUSCMGQOM-QUJKESNLSA-N
MW353.46 g/mol
LogP4.11
Rot. Bonds2

About [(1R,2R,4aS,8aS)-2-(1,3-benzodioxol-5-yl)-1,2,4a,5,6,7,8,8a-octahydronaphthalen-1-yl]-pyrrolidin-1-ylmethanone

[(1R,2R,4aS,8aS)-2-(1,3-benzodioxol-5-yl)-1,2,4a,5,6,7,8,8a-octahydronaphthalen-1-yl]-pyrrolidin-1-ylmethanone (PubChem CID 162951652) has the molecular formula C22H27NO3 and a molecular weight of 353.46 g/mol. Its IUPAC name is [(1R,2R,4aS,8aS)-2-(1,3-benzodioxol-5-yl)-1,2,4a,5,6,7,8,8a-octahydronaphthalen-1-yl]-pyrrolidin-1-ylmethanone.

Molecular Properties

Compound Name[(1R,2R,4aS,8aS)-2-(1,3-benzodioxol-5-yl)-1,2,4a,5,6,7,8,8a-octahydronaphthalen-1-yl]-pyrrolidin-1-ylmethanone
PubChem CID162951652
Molecular FormulaC22H27NO3
Molecular Weight353.46 g/mol
Exact Mass353.20
IUPAC Name[(1R,2R,4aS,8aS)-2-(1,3-benzodioxol-5-yl)-1,2,4a,5,6,7,8,8a-octahydronaphthalen-1-yl]-pyrrolidin-1-ylmethanone
SMILESO=C([C@@H]1[C@H]2CCCC[C@H]2C=C[C@H]1c1ccc2c(c1)OCO2)N1CCCC1
InChIInChI=1S/C22H27NO3/c24-22(23-11-3-4-12-23)21-17-6-2-1-5-15(17)7-9-18(21)16-8-10-19-20(13-16)26-14-25-19/h7-10,13,15,17-18,21H,1-6,11-12,14H2/t15-,17-,18-,21+/m0/s1
InChIKeyQXSFPRUSCMGQOM-QUJKESNLSA-N
XLogP4.11
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.46
LogP ≤ 54.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze [(1R,2R,4aS,8aS)-2-(1,3-benzodioxol-5-yl)-1,2,4a,5,6,7,8,8a-octahydronaphthalen-1-yl]-pyrrolidin-1-ylmethanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [(1R,2R,4aS,8aS)-2-(1,3-benzodioxol-5-yl)-1,2,4a,5,6,7,8,8a-octahydronaphthalen-1-yl]-pyrrolidin-1-ylmethanone?
The IUPAC name of [(1R,2R,4aS,8aS)-2-(1,3-benzodioxol-5-yl)-1,2,4a,5,6,7,8,8a-octahydronaphthalen-1-yl]-pyrrolidin-1-ylmethanone (CID 162951652) is [(1R,2R,4aS,8aS)-2-(1,3-benzodioxol-5-yl)-1,2,4a,5,6,7,8,8a-octahydronaphthalen-1-yl]-pyrrolidin-1-ylmethanone.
What is the SMILES notation for [(1R,2R,4aS,8aS)-2-(1,3-benzodioxol-5-yl)-1,2,4a,5,6,7,8,8a-octahydronaphthalen-1-yl]-pyrrolidin-1-ylmethanone?
The canonical SMILES for [(1R,2R,4aS,8aS)-2-(1,3-benzodioxol-5-yl)-1,2,4a,5,6,7,8,8a-octahydronaphthalen-1-yl]-pyrrolidin-1-ylmethanone is O=C([C@@H]1[C@H]2CCCC[C@H]2C=C[C@H]1c1ccc2c(c1)OCO2)N1CCCC1.
What is the InChIKey of [(1R,2R,4aS,8aS)-2-(1,3-benzodioxol-5-yl)-1,2,4a,5,6,7,8,8a-octahydronaphthalen-1-yl]-pyrrolidin-1-ylmethanone?
The InChIKey is QXSFPRUSCMGQOM-QUJKESNLSA-N. The full InChI is InChI=1S/C22H27NO3/c24-22(23-11-3-4-12-23)21-17-6-2-1-5-15(17)7-9-18(21)16-8-10-19-20(13-16)26-14-25-19/h7-10,13,15,17-18,21H,1-6,11-12,14H2/t15-,17-,18-,21+/m0/s1.
What are the key properties of [(1R,2R,4aS,8aS)-2-(1,3-benzodioxol-5-yl)-1,2,4a,5,6,7,8,8a-octahydronaphthalen-1-yl]-pyrrolidin-1-ylmethanone?
[(1R,2R,4aS,8aS)-2-(1,3-benzodioxol-5-yl)-1,2,4a,5,6,7,8,8a-octahydronaphthalen-1-yl]-pyrrolidin-1-ylmethanone has a molecular weight of 353.46 g/mol, XLogP of 4.11, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2R,4aS,8aS)-2-(1,3-benzodioxol-5-yl)-1,2,4a,5,6,7,8,8a-octahydronaphthalen-1-yl]-pyrrolidin-1-ylmethanone is sourced from PubChem (CID 162951652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).