1-(1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)-4-(3,4-dihydro-1H-isoquinolin-2-yl)butane-1,4-dione

C21H28N2O2 — CID 170265341

IUPAC1-(1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)-4-(3,4-dihydro-1H-isoquinolin-2-yl)butane-1,4-dione
SMILESO=C(CCC(=O)N1CC2CCCCC2C1)N1CCc2ccccc2C1
InChIInChI=1S/C21H28N2O2/c24-20(22-12-11-16-5-1-2-6-17(16)13-22)9-10-21(25)23-14-18-7-3-4-8-19(18)15-23/h1-2,5-6,18-19H,3-4,7-15H2
InChIKeyHRSREPXZBOIXAB-UHFFFAOYSA-N
MW340.47 g/mol
LogP3.00
Rot. Bonds3

About 1-(1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)-4-(3,4-dihydro-1H-isoquinolin-2-yl)butane-1,4-dione

1-(1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)-4-(3,4-dihydro-1H-isoquinolin-2-yl)butane-1,4-dione (PubChem CID 170265341) has the molecular formula C21H28N2O2 and a molecular weight of 340.47 g/mol. Its IUPAC name is 1-(1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)-4-(3,4-dihydro-1H-isoquinolin-2-yl)butane-1,4-dione.

Molecular Properties

Compound Name1-(1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)-4-(3,4-dihydro-1H-isoquinolin-2-yl)butane-1,4-dione
PubChem CID170265341
Molecular FormulaC21H28N2O2
Molecular Weight340.47 g/mol
Exact Mass340.22
IUPAC Name1-(1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)-4-(3,4-dihydro-1H-isoquinolin-2-yl)butane-1,4-dione
SMILESO=C(CCC(=O)N1CC2CCCCC2C1)N1CCc2ccccc2C1
InChIInChI=1S/C21H28N2O2/c24-20(22-12-11-16-5-1-2-6-17(16)13-22)9-10-21(25)23-14-18-7-3-4-8-19(18)15-23/h1-2,5-6,18-19H,3-4,7-15H2
InChIKeyHRSREPXZBOIXAB-UHFFFAOYSA-N
XLogP3.00
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.47
LogP ≤ 53.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 1-(1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)-4-(3,4-dihydro-1H-isoquinolin-2-yl)butane-1,4-dione with MolForge

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Related Compounds

cyclohexanamine;4-(3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutanoic acid
CID 66525483
1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-hydroxypropan-1-one
CID 82112750
3-(cycloheptylamino)-1-(3,4-dihydro-1H-isoquinolin-2-yl)propan-1-one
CID 109024411
1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-piperidin-2-ylpropan-1-one
CID 62210843
dicyclohexyl-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]azanium
CID 2105503
5-(3,4-dihydro-1H-isoquinolin-2-yl)-5-oxopentanoic acid
CID 27396946
1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-piperidin-1-ylpropan-1-one
CID 110688293
1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxyethanone
CID 16769566
4-(3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutanenitrile
CID 82113579
2-(cyclopropylmethylamino)-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone;hydrochloride
CID 71940480
3-[1-(benzenesulfonyl)piperidin-3-yl]-1-(3,4-dihydro-1H-isoquinolin-2-yl)propan-1-one
CID 91913355
2-[(3R)-1-azabicyclo[2.2.1]heptan-3-yl]-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone
CID 163432564

Frequently Asked Questions

What is the IUPAC name of 1-(1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)-4-(3,4-dihydro-1H-isoquinolin-2-yl)butane-1,4-dione?
The IUPAC name of 1-(1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)-4-(3,4-dihydro-1H-isoquinolin-2-yl)butane-1,4-dione (CID 170265341) is 1-(1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)-4-(3,4-dihydro-1H-isoquinolin-2-yl)butane-1,4-dione.
What is the SMILES notation for 1-(1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)-4-(3,4-dihydro-1H-isoquinolin-2-yl)butane-1,4-dione?
The canonical SMILES for 1-(1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)-4-(3,4-dihydro-1H-isoquinolin-2-yl)butane-1,4-dione is O=C(CCC(=O)N1CC2CCCCC2C1)N1CCc2ccccc2C1.
What is the InChIKey of 1-(1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)-4-(3,4-dihydro-1H-isoquinolin-2-yl)butane-1,4-dione?
The InChIKey is HRSREPXZBOIXAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N2O2/c24-20(22-12-11-16-5-1-2-6-17(16)13-22)9-10-21(25)23-14-18-7-3-4-8-19(18)15-23/h1-2,5-6,18-19H,3-4,7-15H2.
What are the key properties of 1-(1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)-4-(3,4-dihydro-1H-isoquinolin-2-yl)butane-1,4-dione?
1-(1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)-4-(3,4-dihydro-1H-isoquinolin-2-yl)butane-1,4-dione has a molecular weight of 340.47 g/mol, XLogP of 3.00, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)-4-(3,4-dihydro-1H-isoquinolin-2-yl)butane-1,4-dione is sourced from PubChem (CID 170265341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).