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

C17H26N2O2 — CID 66794448

IUPAC1-(3,4,4a,5,6,7-hexahydro-1H-isoquinolin-2-yl)-3-piperidin-1-ylpropane-1,3-dione
SMILESO=C(CC(=O)N1CCC2CCCC=C2C1)N1CCCCC1
InChIInChI=1S/C17H26N2O2/c20-16(18-9-4-1-5-10-18)12-17(21)19-11-8-14-6-2-3-7-15(14)13-19/h7,14H,1-6,8-13H2
InChIKeyCQDBWZVPCISDTK-UHFFFAOYSA-N
MW290.41 g/mol
LogP2.35
Rot. Bonds2

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

1-(3,4,4a,5,6,7-hexahydro-1H-isoquinolin-2-yl)-3-piperidin-1-ylpropane-1,3-dione (PubChem CID 66794448) has the molecular formula C17H26N2O2 and a molecular weight of 290.41 g/mol. Its IUPAC name is 1-(3,4,4a,5,6,7-hexahydro-1H-isoquinolin-2-yl)-3-piperidin-1-ylpropane-1,3-dione.

Molecular Properties

Compound Name1-(3,4,4a,5,6,7-hexahydro-1H-isoquinolin-2-yl)-3-piperidin-1-ylpropane-1,3-dione
PubChem CID66794448
Molecular FormulaC17H26N2O2
Molecular Weight290.41 g/mol
Exact Mass290.20
IUPAC Name1-(3,4,4a,5,6,7-hexahydro-1H-isoquinolin-2-yl)-3-piperidin-1-ylpropane-1,3-dione
SMILESO=C(CC(=O)N1CCC2CCCC=C2C1)N1CCCCC1
InChIInChI=1S/C17H26N2O2/c20-16(18-9-4-1-5-10-18)12-17(21)19-11-8-14-6-2-3-7-15(14)13-19/h7,14H,1-6,8-13H2
InChIKeyCQDBWZVPCISDTK-UHFFFAOYSA-N
XLogP2.35
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.41
LogP ≤ 52.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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

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Related Compounds

1-(3,4,4a,5,6,7-hexahydro-2H-quinolin-1-yl)-3-(3,5-dimethylpiperidin-1-yl)propane-1,3-dione
CID 66794117
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-[(2R,6S)-2,6-dimethylmorpholin-4-yl]propane-1,3-dione
CID 66794160
1,5-bis(3,4,4a,5,6,7-hexahydro-1H-isoquinolin-2-yl)pentane-1,5-dione
CID 66794168
1-(3,4,4a,5,6,7-hexahydro-1H-isoquinolin-2-yl)-2-(3,5-dimethylpiperidin-1-yl)ethane-1,2-dione
CID 66794203
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-(3,4,4a,5,6,7-hexahydro-2H-quinolin-1-yl)propane-1,3-dione
CID 66794271
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-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)-6-(4-oxopiperidin-1-yl)hexane-1,6-dione
CID 66794415
1,6-bis(3,4,4a,5,6,7-hexahydro-1H-isoquinolin-2-yl)hexane-1,6-dione
CID 66794451

Frequently Asked Questions

What is the IUPAC name of 1-(3,4,4a,5,6,7-hexahydro-1H-isoquinolin-2-yl)-3-piperidin-1-ylpropane-1,3-dione?
The IUPAC name of 1-(3,4,4a,5,6,7-hexahydro-1H-isoquinolin-2-yl)-3-piperidin-1-ylpropane-1,3-dione (CID 66794448) is 1-(3,4,4a,5,6,7-hexahydro-1H-isoquinolin-2-yl)-3-piperidin-1-ylpropane-1,3-dione.
What is the SMILES notation for 1-(3,4,4a,5,6,7-hexahydro-1H-isoquinolin-2-yl)-3-piperidin-1-ylpropane-1,3-dione?
The canonical SMILES for 1-(3,4,4a,5,6,7-hexahydro-1H-isoquinolin-2-yl)-3-piperidin-1-ylpropane-1,3-dione is O=C(CC(=O)N1CCC2CCCC=C2C1)N1CCCCC1.
What is the InChIKey of 1-(3,4,4a,5,6,7-hexahydro-1H-isoquinolin-2-yl)-3-piperidin-1-ylpropane-1,3-dione?
The InChIKey is CQDBWZVPCISDTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N2O2/c20-16(18-9-4-1-5-10-18)12-17(21)19-11-8-14-6-2-3-7-15(14)13-19/h7,14H,1-6,8-13H2.
What are the key properties of 1-(3,4,4a,5,6,7-hexahydro-1H-isoquinolin-2-yl)-3-piperidin-1-ylpropane-1,3-dione?
1-(3,4,4a,5,6,7-hexahydro-1H-isoquinolin-2-yl)-3-piperidin-1-ylpropane-1,3-dione has a molecular weight of 290.41 g/mol, XLogP of 2.35, 2 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)-3-piperidin-1-ylpropane-1,3-dione is sourced from PubChem (CID 66794448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).