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

C19H26N2O3 — CID 11939355

IUPAC(2R)-2-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-N-(1,3-benzodioxol-5-yl)propanamide
SMILESC[C@H](C(=O)Nc1ccc2c(c1)OCO2)N1CC[C@@H]2CCCC[C@@H]2C1
InChIInChI=1S/C19H26N2O3/c1-13(21-9-8-14-4-2-3-5-15(14)11-21)19(22)20-16-6-7-17-18(10-16)24-12-23-17/h6-7,10,13-15H,2-5,8-9,11-12H2,1H3,(H,20,22)/t13-,14+,15-/m1/s1
InChIKeyHFQYYGVHHBPMRZ-QLFBSQMISA-N
MW330.43 g/mol
LogP3.25
Rot. Bonds3

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

(2R)-2-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-N-(1,3-benzodioxol-5-yl)propanamide (PubChem CID 11939355) has the molecular formula C19H26N2O3 and a molecular weight of 330.43 g/mol. Its IUPAC name is (2R)-2-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-N-(1,3-benzodioxol-5-yl)propanamide.

Molecular Properties

Compound Name(2R)-2-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-N-(1,3-benzodioxol-5-yl)propanamide
PubChem CID11939355
Molecular FormulaC19H26N2O3
Molecular Weight330.43 g/mol
Exact Mass330.19
IUPAC Name(2R)-2-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-N-(1,3-benzodioxol-5-yl)propanamide
SMILESC[C@H](C(=O)Nc1ccc2c(c1)OCO2)N1CC[C@@H]2CCCC[C@@H]2C1
InChIInChI=1S/C19H26N2O3/c1-13(21-9-8-14-4-2-3-5-15(14)11-21)19(22)20-16-6-7-17-18(10-16)24-12-23-17/h6-7,10,13-15H,2-5,8-9,11-12H2,1H3,(H,20,22)/t13-,14+,15-/m1/s1
InChIKeyHFQYYGVHHBPMRZ-QLFBSQMISA-N
XLogP3.25
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.43
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

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Related Compounds

(3S)-1-[(2S)-1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl]piperidine-3-carboxamide
CID 9304678
1-[1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl]piperidine-4-carboxylic acid
CID 119907684
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
(3S)-1-[(2R)-1-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1-oxopropan-2-yl]piperidine-3-carboxamide
CID 9304674
(2S)-2-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-N-[4-(propan-2-ylsulfamoyl)phenyl]propanamide
CID 11939371
2-(azepan-1-yl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)propanamide
CID 51167641
(2S)-2-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-N-(3-cyanophenyl)propanamide
CID 11940267
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[3-(trifluoromethyl)piperidin-1-yl]propanamide
CID 46801564
2-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-N-(1,3-benzodioxol-5-yl)propanamide;hydrochloride
CID 120761002
[(2S)-1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl]-cyclopentyl-dimethylazanium
CID 8875773
(2R)-N-(1,3-benzodioxol-5-yl)-2-hydroxypropanamide
CID 94681442
(2S)-N-(1,3-benzodioxol-5-yl)-2-[4-(4-methylphenyl)sulfonyl-1,4-diazepan-1-yl]propanamide
CID 41155429

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-N-(1,3-benzodioxol-5-yl)propanamide?
The IUPAC name of (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) is (2R)-2-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-N-(1,3-benzodioxol-5-yl)propanamide.
What is the SMILES notation for (2R)-2-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-N-(1,3-benzodioxol-5-yl)propanamide?
The canonical SMILES for (2R)-2-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-N-(1,3-benzodioxol-5-yl)propanamide is C[C@H](C(=O)Nc1ccc2c(c1)OCO2)N1CC[C@@H]2CCCC[C@@H]2C1.
What is the InChIKey of (2R)-2-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-N-(1,3-benzodioxol-5-yl)propanamide?
The InChIKey is HFQYYGVHHBPMRZ-QLFBSQMISA-N. The full InChI is InChI=1S/C19H26N2O3/c1-13(21-9-8-14-4-2-3-5-15(14)11-21)19(22)20-16-6-7-17-18(10-16)24-12-23-17/h6-7,10,13-15H,2-5,8-9,11-12H2,1H3,(H,20,22)/t13-,14+,15-/m1/s1.
What are the key properties of (2R)-2-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-N-(1,3-benzodioxol-5-yl)propanamide?
(2R)-2-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-N-(1,3-benzodioxol-5-yl)propanamide has a molecular weight of 330.43 g/mol, XLogP of 3.25, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-N-(1,3-benzodioxol-5-yl)propanamide is sourced from PubChem (CID 11939355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).