2-[4-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-4-oxobutyl]isoindole-1,3-dione

C21H26N2O3 — CID 8803181

IUPAC2-[4-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-4-oxobutyl]isoindole-1,3-dione
SMILESO=C(CCCN1C(=O)c2ccccc2C1=O)N1CC[C@@H]2CCCC[C@@H]2C1
InChIInChI=1S/C21H26N2O3/c24-19(22-13-11-15-6-1-2-7-16(15)14-22)10-5-12-23-20(25)17-8-3-4-9-18(17)21(23)26/h3-4,8-9,15-16H,1-2,5-7,10-14H2/t15-,16+/m0/s1
InChIKeyOCYCTILOJCMWIQ-JKSUJKDBSA-N
MW354.45 g/mol
LogP3.10
Rot. Bonds4

About 2-[4-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-4-oxobutyl]isoindole-1,3-dione

2-[4-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-4-oxobutyl]isoindole-1,3-dione (PubChem CID 8803181) has the molecular formula C21H26N2O3 and a molecular weight of 354.45 g/mol. Its IUPAC name is 2-[4-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-4-oxobutyl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[4-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-4-oxobutyl]isoindole-1,3-dione
PubChem CID8803181
Molecular FormulaC21H26N2O3
Molecular Weight354.45 g/mol
Exact Mass354.19
IUPAC Name2-[4-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-4-oxobutyl]isoindole-1,3-dione
SMILESO=C(CCCN1C(=O)c2ccccc2C1=O)N1CC[C@@H]2CCCC[C@@H]2C1
InChIInChI=1S/C21H26N2O3/c24-19(22-13-11-15-6-1-2-7-16(15)14-22)10-5-12-23-20(25)17-8-3-4-9-18(17)21(23)26/h3-4,8-9,15-16H,1-2,5-7,10-14H2/t15-,16+/m0/s1
InChIKeyOCYCTILOJCMWIQ-JKSUJKDBSA-N
XLogP3.10
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.45
LogP ≤ 53.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-[4-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-4-oxobutyl]isoindole-1,3-dione with MolForge

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Related Compounds

2-[4-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-4-oxobutyl]isoindole-1,3-dione
CID 110867879
2-[2-[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-2-oxoethyl]isoindole-1,3-dione
CID 9017520
2-[4-[3-(hydroxymethyl)piperidin-1-yl]-4-oxobutyl]isoindole-1,3-dione
CID 110294886
2-[4-(4-cyclopentylpiperazin-1-yl)-4-oxobutyl]isoindole-1,3-dione
CID 134020573
2-(4-oxo-4-piperidin-1-ylbutyl)isoindole-1,3-dione
CID 802386
2-[11-(3-methoxypyrrolidin-1-yl)-11-oxoundecyl]isoindole-1,3-dione
CID 108754184
2-[4-(4-methoxypiperidin-1-yl)-4-oxobutyl]isoindole-1,3-dione
CID 110725297
2-[4-(2-methylmorpholin-4-yl)-4-oxobutyl]isoindole-1,3-dione
CID 46674460
2-[4-(2-methylpiperidin-1-yl)-4-oxobutyl]isoindole-1,3-dione
CID 18074489
1-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-6-phenylhexane-1,5-dione
CID 159313344
N-[1-[4-(1,3-dioxoisoindol-2-yl)butanoyl]piperidin-4-yl]-2-methylpropanamide
CID 108558510
2-[4-(4-methylsulfonylpiperazin-1-yl)-4-oxobutyl]isoindole-1,3-dione
CID 108569620

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-4-oxobutyl]isoindole-1,3-dione?
The IUPAC name of 2-[4-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-4-oxobutyl]isoindole-1,3-dione (CID 8803181) is 2-[4-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-4-oxobutyl]isoindole-1,3-dione.
What is the SMILES notation for 2-[4-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-4-oxobutyl]isoindole-1,3-dione?
The canonical SMILES for 2-[4-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-4-oxobutyl]isoindole-1,3-dione is O=C(CCCN1C(=O)c2ccccc2C1=O)N1CC[C@@H]2CCCC[C@@H]2C1.
What is the InChIKey of 2-[4-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-4-oxobutyl]isoindole-1,3-dione?
The InChIKey is OCYCTILOJCMWIQ-JKSUJKDBSA-N. The full InChI is InChI=1S/C21H26N2O3/c24-19(22-13-11-15-6-1-2-7-16(15)14-22)10-5-12-23-20(25)17-8-3-4-9-18(17)21(23)26/h3-4,8-9,15-16H,1-2,5-7,10-14H2/t15-,16+/m0/s1.
What are the key properties of 2-[4-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-4-oxobutyl]isoindole-1,3-dione?
2-[4-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-4-oxobutyl]isoindole-1,3-dione has a molecular weight of 354.45 g/mol, XLogP of 3.10, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-4-oxobutyl]isoindole-1,3-dione is sourced from PubChem (CID 8803181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).