1-(3,4,4a,5,6,7-hexahydro-1H-isoquinolin-2-yl)-2-(3,5-dimethylpiperidin-1-yl)ethane-1,2-dione

C18H28N2O2 — CID 66794203

IUPAC1-(3,4,4a,5,6,7-hexahydro-1H-isoquinolin-2-yl)-2-(3,5-dimethylpiperidin-1-yl)ethane-1,2-dione
SMILESCC1CC(C)CN(C(=O)C(=O)N2CCC3CCCC=C3C2)C1
InChIInChI=1S/C18H28N2O2/c1-13-9-14(2)11-20(10-13)18(22)17(21)19-8-7-15-5-3-4-6-16(15)12-19/h6,13-15H,3-5,7-12H2,1-2H3
InChIKeySHKVPXGVPOGYHR-UHFFFAOYSA-N
MW304.43 g/mol
LogP2.45
Rot. Bonds

About 1-(3,4,4a,5,6,7-hexahydro-1H-isoquinolin-2-yl)-2-(3,5-dimethylpiperidin-1-yl)ethane-1,2-dione

1-(3,4,4a,5,6,7-hexahydro-1H-isoquinolin-2-yl)-2-(3,5-dimethylpiperidin-1-yl)ethane-1,2-dione (PubChem CID 66794203) has the molecular formula C18H28N2O2 and a molecular weight of 304.43 g/mol. Its IUPAC name is 1-(3,4,4a,5,6,7-hexahydro-1H-isoquinolin-2-yl)-2-(3,5-dimethylpiperidin-1-yl)ethane-1,2-dione.

Molecular Properties

Compound Name1-(3,4,4a,5,6,7-hexahydro-1H-isoquinolin-2-yl)-2-(3,5-dimethylpiperidin-1-yl)ethane-1,2-dione
PubChem CID66794203
Molecular FormulaC18H28N2O2
Molecular Weight304.43 g/mol
Exact Mass304.22
IUPAC Name1-(3,4,4a,5,6,7-hexahydro-1H-isoquinolin-2-yl)-2-(3,5-dimethylpiperidin-1-yl)ethane-1,2-dione
SMILESCC1CC(C)CN(C(=O)C(=O)N2CCC3CCCC=C3C2)C1
InChIInChI=1S/C18H28N2O2/c1-13-9-14(2)11-20(10-13)18(22)17(21)19-8-7-15-5-3-4-6-16(15)12-19/h6,13-15H,3-5,7-12H2,1-2H3
InChIKeySHKVPXGVPOGYHR-UHFFFAOYSA-N
XLogP2.45
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.43
LogP ≤ 52.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 1-(3,4,4a,5,6,7-hexahydro-1H-isoquinolin-2-yl)-2-(3,5-dimethylpiperidin-1-yl)ethane-1,2-dione with MolForge

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Launch Full Analysis

Related Compounds

Acetamide, N-[2-(4-acetyl-1-piperazinyl)ethyl]-N-(2,4,6-trimethyl-3-cyclohexenylmethyl)-
CID 603430
1-{3-[1-(1-Cyclohexen-1-ylacetyl)-4-piperidinyl]propanoyl}-4-ethylpiperazine
CID 26324048
1-(3-Cyclohexen-1-ylmethyl)-4-[2-oxo-2-(1-piperidinyl)ethyl]piperazine
CID 56889573
1-(3,4,4a,5,6,7-hexahydro-1H-isoquinolin-2-yl)-5-(4-methylpiperidin-1-yl)pentane-1,5-dione
CID 66794131
1-(3,4,4a,5,6,7-hexahydro-1H-isoquinolin-2-yl)-3-(3-methylpiperidin-1-yl)propane-1,3-dione
CID 66794205
1-(3,4,4a,5,6,7-hexahydro-1H-isoquinolin-2-yl)-6-(4-methylpiperidin-1-yl)hexane-1,6-dione
CID 66794251
1-(3,4,4a,5,6,7-hexahydro-1H-isoquinolin-2-yl)-3-(4-methylpiperidin-1-yl)propane-1,3-dione
CID 66794288
1-(3,4,4a,5,6,7-hexahydro-2H-quinolin-1-yl)-2-(4-methylpiperazin-1-yl)ethane-1,2-dione
CID 66794378
1-(3,4,4a,5,6,7-hexahydro-1H-isoquinolin-2-yl)-3-(3,5-dimethylpiperidin-1-yl)propane-1,3-dione
CID 66794388
1-(3,4,4a,5,6,7-hexahydro-1H-isoquinolin-2-yl)-3-piperidin-1-ylpropane-1,3-dione
CID 66794448
1,6-bis(3,4,4a,5,6,7-hexahydro-1H-isoquinolin-2-yl)hexane-1,6-dione
CID 66794451
1-(3,4,4a,5,6,7-hexahydro-1H-isoquinolin-2-yl)-4-(4-methylpiperazin-1-yl)butane-1,4-dione
CID 66794486

Frequently Asked Questions

What is the IUPAC name of 1-(3,4,4a,5,6,7-hexahydro-1H-isoquinolin-2-yl)-2-(3,5-dimethylpiperidin-1-yl)ethane-1,2-dione?
The IUPAC name of 1-(3,4,4a,5,6,7-hexahydro-1H-isoquinolin-2-yl)-2-(3,5-dimethylpiperidin-1-yl)ethane-1,2-dione (CID 66794203) is 1-(3,4,4a,5,6,7-hexahydro-1H-isoquinolin-2-yl)-2-(3,5-dimethylpiperidin-1-yl)ethane-1,2-dione.
What is the SMILES notation for 1-(3,4,4a,5,6,7-hexahydro-1H-isoquinolin-2-yl)-2-(3,5-dimethylpiperidin-1-yl)ethane-1,2-dione?
The canonical SMILES for 1-(3,4,4a,5,6,7-hexahydro-1H-isoquinolin-2-yl)-2-(3,5-dimethylpiperidin-1-yl)ethane-1,2-dione is CC1CC(C)CN(C(=O)C(=O)N2CCC3CCCC=C3C2)C1.
What is the InChIKey of 1-(3,4,4a,5,6,7-hexahydro-1H-isoquinolin-2-yl)-2-(3,5-dimethylpiperidin-1-yl)ethane-1,2-dione?
The InChIKey is SHKVPXGVPOGYHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28N2O2/c1-13-9-14(2)11-20(10-13)18(22)17(21)19-8-7-15-5-3-4-6-16(15)12-19/h6,13-15H,3-5,7-12H2,1-2H3.
What are the key properties of 1-(3,4,4a,5,6,7-hexahydro-1H-isoquinolin-2-yl)-2-(3,5-dimethylpiperidin-1-yl)ethane-1,2-dione?
1-(3,4,4a,5,6,7-hexahydro-1H-isoquinolin-2-yl)-2-(3,5-dimethylpiperidin-1-yl)ethane-1,2-dione has a molecular weight of 304.43 g/mol, XLogP of 2.45, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4,4a,5,6,7-hexahydro-1H-isoquinolin-2-yl)-2-(3,5-dimethylpiperidin-1-yl)ethane-1,2-dione is sourced from PubChem (CID 66794203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).