(3aS,7aR)-2-[4-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione

C21H28N2O2 — CID 10831039

IUPAC(3aS,7aR)-2-[4-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
SMILESO=C1[C@H]2CCCC[C@H]2C(=O)N1CCCCN1CCc2ccccc2C1
InChIInChI=1S/C21H28N2O2/c24-20-18-9-3-4-10-19(18)21(25)23(20)13-6-5-12-22-14-11-16-7-1-2-8-17(16)15-22/h1-2,7-8,18-19H,3-6,9-15H2/t18-,19+
InChIKeyACGHBLOHNBYBKB-KDURUIRLSA-N
MW340.47 g/mol
LogP3.00
Rot. Bonds5

About (3aS,7aR)-2-[4-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione

(3aS,7aR)-2-[4-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione (PubChem CID 10831039) has the molecular formula C21H28N2O2 and a molecular weight of 340.47 g/mol. Its IUPAC name is (3aS,7aR)-2-[4-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione.

Molecular Properties

Compound Name(3aS,7aR)-2-[4-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
PubChem CID10831039
Molecular FormulaC21H28N2O2
Molecular Weight340.47 g/mol
Exact Mass340.22
IUPAC Name(3aS,7aR)-2-[4-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
SMILESO=C1[C@H]2CCCC[C@H]2C(=O)N1CCCCN1CCc2ccccc2C1
InChIInChI=1S/C21H28N2O2/c24-20-18-9-3-4-10-19(18)21(25)23(20)13-6-5-12-22-14-11-16-7-1-2-8-17(16)15-22/h1-2,7-8,18-19H,3-6,9-15H2/t18-,19+
InChIKeyACGHBLOHNBYBKB-KDURUIRLSA-N
XLogP3.00
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
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 ≤ 103

Computed Properties (RDKit)

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

Analyze (3aS,7aR)-2-[4-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione with MolForge

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Related Compounds

2-[5-(3,4-dihydro-1H-isoquinolin-2-yl)pentyl]isoindole-1,3-dione
CID 71606440
2-[4-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]-3,4-dihydro-1H-isoquinoline;dihydrobromide
CID 131883166
1-[6-(3,4-dihydro-1H-isoquinolin-2-yl)hexyl]-3H-indol-2-one
CID 118709740
1-[5-(3,4-dihydro-1H-isoquinolin-2-yl)pentyl]-3H-indol-2-one
CID 118709739
2-[4-(4-benzhydrylpiperazin-1-yl)butyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione;hydrochloride
CID 70443429
2-pentyl-3,4-dihydro-1H-isoquinoline
CID 24138
4-(3,4-dihydro-1H-isoquinolin-2-yl)butan-1-amine;hydrochloride
CID 68962885
2-(6-chlorohexyl)-3,4-dihydro-1H-isoquinoline
CID 62227824
2-undecyl-3,4-dihydro-1H-isoquinoline
CID 76900260
4-(3,4-dihydro-1H-isoquinolin-2-yl)butanoyl chloride
CID 39255656
6-(3,4-dihydro-1H-isoquinolin-2-yl)hexanamide;hydrochloride
CID 21092218
N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]cyclohexanamine
CID 60743974

Frequently Asked Questions

What is the IUPAC name of (3aS,7aR)-2-[4-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione?
The IUPAC name of (3aS,7aR)-2-[4-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione (CID 10831039) is (3aS,7aR)-2-[4-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione.
What is the SMILES notation for (3aS,7aR)-2-[4-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione?
The canonical SMILES for (3aS,7aR)-2-[4-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione is O=C1[C@H]2CCCC[C@H]2C(=O)N1CCCCN1CCc2ccccc2C1.
What is the InChIKey of (3aS,7aR)-2-[4-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione?
The InChIKey is ACGHBLOHNBYBKB-KDURUIRLSA-N. The full InChI is InChI=1S/C21H28N2O2/c24-20-18-9-3-4-10-19(18)21(25)23(20)13-6-5-12-22-14-11-16-7-1-2-8-17(16)15-22/h1-2,7-8,18-19H,3-6,9-15H2/t18-,19+.
What are the key properties of (3aS,7aR)-2-[4-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione?
(3aS,7aR)-2-[4-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione has a molecular weight of 340.47 g/mol, XLogP of 3.00, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,7aR)-2-[4-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione is sourced from PubChem (CID 10831039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).