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

C19H30N2O2 — CID 66794388

IUPAC1-(3,4,4a,5,6,7-hexahydro-1H-isoquinolin-2-yl)-3-(3,5-dimethylpiperidin-1-yl)propane-1,3-dione
SMILESCC1CC(C)CN(C(=O)CC(=O)N2CCC3CCCC=C3C2)C1
InChIInChI=1S/C19H30N2O2/c1-14-9-15(2)12-21(11-14)19(23)10-18(22)20-8-7-16-5-3-4-6-17(16)13-20/h6,14-16H,3-5,7-13H2,1-2H3
InChIKeySLJUQHRIUXFDLI-UHFFFAOYSA-N
MW318.46 g/mol
LogP2.84
Rot. Bonds2

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

1-(3,4,4a,5,6,7-hexahydro-1H-isoquinolin-2-yl)-3-(3,5-dimethylpiperidin-1-yl)propane-1,3-dione (PubChem CID 66794388) has the molecular formula C19H30N2O2 and a molecular weight of 318.46 g/mol. Its IUPAC name is 1-(3,4,4a,5,6,7-hexahydro-1H-isoquinolin-2-yl)-3-(3,5-dimethylpiperidin-1-yl)propane-1,3-dione.

Molecular Properties

Compound Name1-(3,4,4a,5,6,7-hexahydro-1H-isoquinolin-2-yl)-3-(3,5-dimethylpiperidin-1-yl)propane-1,3-dione
PubChem CID66794388
Molecular FormulaC19H30N2O2
Molecular Weight318.46 g/mol
Exact Mass318.23
IUPAC Name1-(3,4,4a,5,6,7-hexahydro-1H-isoquinolin-2-yl)-3-(3,5-dimethylpiperidin-1-yl)propane-1,3-dione
SMILESCC1CC(C)CN(C(=O)CC(=O)N2CCC3CCCC=C3C2)C1
InChIInChI=1S/C19H30N2O2/c1-14-9-15(2)12-21(11-14)19(23)10-18(22)20-8-7-16-5-3-4-6-17(16)13-20/h6,14-16H,3-5,7-13H2,1-2H3
InChIKeySLJUQHRIUXFDLI-UHFFFAOYSA-N
XLogP2.84
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.46
LogP ≤ 52.84
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'}

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Frequently Asked Questions

What is the IUPAC name of 1-(3,4,4a,5,6,7-hexahydro-1H-isoquinolin-2-yl)-3-(3,5-dimethylpiperidin-1-yl)propane-1,3-dione?
The IUPAC name of 1-(3,4,4a,5,6,7-hexahydro-1H-isoquinolin-2-yl)-3-(3,5-dimethylpiperidin-1-yl)propane-1,3-dione (CID 66794388) is 1-(3,4,4a,5,6,7-hexahydro-1H-isoquinolin-2-yl)-3-(3,5-dimethylpiperidin-1-yl)propane-1,3-dione.
What is the SMILES notation for 1-(3,4,4a,5,6,7-hexahydro-1H-isoquinolin-2-yl)-3-(3,5-dimethylpiperidin-1-yl)propane-1,3-dione?
The canonical SMILES for 1-(3,4,4a,5,6,7-hexahydro-1H-isoquinolin-2-yl)-3-(3,5-dimethylpiperidin-1-yl)propane-1,3-dione is CC1CC(C)CN(C(=O)CC(=O)N2CCC3CCCC=C3C2)C1.
What is the InChIKey of 1-(3,4,4a,5,6,7-hexahydro-1H-isoquinolin-2-yl)-3-(3,5-dimethylpiperidin-1-yl)propane-1,3-dione?
The InChIKey is SLJUQHRIUXFDLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H30N2O2/c1-14-9-15(2)12-21(11-14)19(23)10-18(22)20-8-7-16-5-3-4-6-17(16)13-20/h6,14-16H,3-5,7-13H2,1-2H3.
What are the key properties of 1-(3,4,4a,5,6,7-hexahydro-1H-isoquinolin-2-yl)-3-(3,5-dimethylpiperidin-1-yl)propane-1,3-dione?
1-(3,4,4a,5,6,7-hexahydro-1H-isoquinolin-2-yl)-3-(3,5-dimethylpiperidin-1-yl)propane-1,3-dione has a molecular weight of 318.46 g/mol, XLogP of 2.84, 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-(3,5-dimethylpiperidin-1-yl)propane-1,3-dione is sourced from PubChem (CID 66794388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).