2-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-N-(1,3-benzodioxol-5-yl)acetamide

C18H24N2O3 — CID 11940591

IUPAC2-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-N-(1,3-benzodioxol-5-yl)acetamide
SMILESO=C(CN1CC[C@H]2CCCC[C@@H]2C1)Nc1ccc2c(c1)OCO2
InChIInChI=1S/C18H24N2O3/c21-18(19-15-5-6-16-17(9-15)23-12-22-16)11-20-8-7-13-3-1-2-4-14(13)10-20/h5-6,9,13-14H,1-4,7-8,10-12H2,(H,19,21)/t13-,14-/m1/s1
InChIKeyQRVDCXRNYFEWRC-ZIAGYGMSSA-N
MW316.40 g/mol
LogP2.87
Rot. Bonds3

About 2-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-N-(1,3-benzodioxol-5-yl)acetamide

2-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-N-(1,3-benzodioxol-5-yl)acetamide (PubChem CID 11940591) has the molecular formula C18H24N2O3 and a molecular weight of 316.40 g/mol. Its IUPAC name is 2-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-N-(1,3-benzodioxol-5-yl)acetamide.

Molecular Properties

Compound Name2-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-N-(1,3-benzodioxol-5-yl)acetamide
PubChem CID11940591
Molecular FormulaC18H24N2O3
Molecular Weight316.40 g/mol
Exact Mass316.18
IUPAC Name2-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-N-(1,3-benzodioxol-5-yl)acetamide
SMILESO=C(CN1CC[C@H]2CCCC[C@@H]2C1)Nc1ccc2c(c1)OCO2
InChIInChI=1S/C18H24N2O3/c21-18(19-15-5-6-16-17(9-15)23-12-22-16)11-20-8-7-13-3-1-2-4-14(13)10-20/h5-6,9,13-14H,1-4,7-8,10-12H2,(H,19,21)/t13-,14-/m1/s1
InChIKeyQRVDCXRNYFEWRC-ZIAGYGMSSA-N
XLogP2.87
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.40
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-N-(1,3-benzodioxol-5-yl)acetamide with MolForge

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Related Compounds

N-(1,3-benzodioxol-5-yl)-2-(3-hydroxypyrrolidin-1-yl)acetamide
CID 62916161
2-(4-amino-3-methylpiperidin-1-yl)-N-(1,3-benzodioxol-5-yl)acetamide
CID 79874642
2-[3-(2-aminoethyl)piperidin-1-yl]-N-(1,3-benzodioxol-5-yl)acetamide
CID 120728107
(2R)-2-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-N-(1,3-benzodioxol-5-yl)propanamide
CID 11939355
4-[[2-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]acetyl]amino]benzamide
CID 11940672
N-(1,3-benzodioxol-5-yl)-2-[4-(4-fluorobenzoyl)piperidin-1-yl]acetamide
CID 43815899
N-(1,3-benzodioxol-5-yl)-2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]acetamide
CID 1158540
N-(1,3-benzodioxol-5-yl)-2-cyclohexylacetamide
CID 1072428
N-(1,3-benzodioxol-5-yl)-2-[4-[(3,5-dimethylphenyl)carbamoylamino]piperidin-1-yl]acetamide
CID 3220948
2-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-N-(4-pyrrolidin-1-ylsulfonylphenyl)acetamide
CID 11940617
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-piperidin-1-ylacetamide chloride
CID 21228925
N-(1,3-benzodioxol-5-yl)-2-(2-phenylpyrrolidin-1-yl)acetamide
CID 17440176

Frequently Asked Questions

What is the IUPAC name of 2-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-N-(1,3-benzodioxol-5-yl)acetamide?
The IUPAC name of 2-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-N-(1,3-benzodioxol-5-yl)acetamide (CID 11940591) is 2-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-N-(1,3-benzodioxol-5-yl)acetamide.
What is the SMILES notation for 2-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-N-(1,3-benzodioxol-5-yl)acetamide?
The canonical SMILES for 2-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-N-(1,3-benzodioxol-5-yl)acetamide is O=C(CN1CC[C@H]2CCCC[C@@H]2C1)Nc1ccc2c(c1)OCO2.
What is the InChIKey of 2-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-N-(1,3-benzodioxol-5-yl)acetamide?
The InChIKey is QRVDCXRNYFEWRC-ZIAGYGMSSA-N. The full InChI is InChI=1S/C18H24N2O3/c21-18(19-15-5-6-16-17(9-15)23-12-22-16)11-20-8-7-13-3-1-2-4-14(13)10-20/h5-6,9,13-14H,1-4,7-8,10-12H2,(H,19,21)/t13-,14-/m1/s1.
What are the key properties of 2-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-N-(1,3-benzodioxol-5-yl)acetamide?
2-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-N-(1,3-benzodioxol-5-yl)acetamide has a molecular weight of 316.40 g/mol, XLogP of 2.87, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-N-(1,3-benzodioxol-5-yl)acetamide is sourced from PubChem (CID 11940591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).