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

C19H30N2O2 — CID 66794117

IUPAC1-(3,4,4a,5,6,7-hexahydro-2H-quinolin-1-yl)-3-(3,5-dimethylpiperidin-1-yl)propane-1,3-dione
SMILESCC1CC(C)CN(C(=O)CC(=O)N2CCCC3CCCC=C32)C1
InChIInChI=1S/C19H30N2O2/c1-14-10-15(2)13-20(12-14)18(22)11-19(23)21-9-5-7-16-6-3-4-8-17(16)21/h8,14-16H,3-7,9-13H2,1-2H3
InChIKeyJXIAIYMBRYSABB-UHFFFAOYSA-N
MW318.46 g/mol
LogP3.19
Rot. Bonds2

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

1-(3,4,4a,5,6,7-hexahydro-2H-quinolin-1-yl)-3-(3,5-dimethylpiperidin-1-yl)propane-1,3-dione (PubChem CID 66794117) 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-2H-quinolin-1-yl)-3-(3,5-dimethylpiperidin-1-yl)propane-1,3-dione.

Molecular Properties

Compound Name1-(3,4,4a,5,6,7-hexahydro-2H-quinolin-1-yl)-3-(3,5-dimethylpiperidin-1-yl)propane-1,3-dione
PubChem CID66794117
Molecular FormulaC19H30N2O2
Molecular Weight318.46 g/mol
Exact Mass318.23
IUPAC Name1-(3,4,4a,5,6,7-hexahydro-2H-quinolin-1-yl)-3-(3,5-dimethylpiperidin-1-yl)propane-1,3-dione
SMILESCC1CC(C)CN(C(=O)CC(=O)N2CCCC3CCCC=C32)C1
InChIInChI=1S/C19H30N2O2/c1-14-10-15(2)13-20(12-14)18(22)11-19(23)21-9-5-7-16-6-3-4-8-17(16)21/h8,14-16H,3-7,9-13H2,1-2H3
InChIKeyJXIAIYMBRYSABB-UHFFFAOYSA-N
XLogP3.19
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 ≤ 53.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-ethyl-4a-(piperidine-1-carbonyl)-4,5,6,7-tetrahydro-3H-quinolin-2-one
CID 53015308
1-(3,4,4a,5,6,7-hexahydro-2H-quinolin-1-yl)-5-(3-methylpiperidin-1-yl)pentane-1,5-dione
CID 66794066
1-(3,4,4a,5,6,7-hexahydro-2H-quinolin-1-yl)-4-(3-methylpiperidin-1-yl)butane-1,4-dione
CID 66794153
1-(3,4,4a,5,6,7-hexahydro-2H-quinolin-1-yl)-4-(3,5-dimethylpiperidin-1-yl)butane-1,4-dione
CID 66794156
1-(3,4,4a,5,6,7-hexahydro-2H-quinolin-1-yl)-5-(4-methylpiperazin-1-yl)pentane-1,5-dione
CID 66794165
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-2H-quinolin-1-yl)-3-[(2R,6S)-2,6-dimethylmorpholin-4-yl]propane-1,3-dione
CID 66794217
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-2H-quinolin-1-yl)-4-piperidin-1-ylbutane-1,4-dione
CID 66794298
1-(3,4,4a,5,6,7-hexahydro-2H-quinolin-1-yl)-4-(4-methylpiperidin-1-yl)butane-1,4-dione
CID 66794322
1-(3,4,4a,5,6,7-hexahydro-2H-quinolin-1-yl)-5-piperidin-1-ylpentane-1,5-dione
CID 66794341

Frequently Asked Questions

What is the IUPAC name of 1-(3,4,4a,5,6,7-hexahydro-2H-quinolin-1-yl)-3-(3,5-dimethylpiperidin-1-yl)propane-1,3-dione?
The IUPAC name of 1-(3,4,4a,5,6,7-hexahydro-2H-quinolin-1-yl)-3-(3,5-dimethylpiperidin-1-yl)propane-1,3-dione (CID 66794117) is 1-(3,4,4a,5,6,7-hexahydro-2H-quinolin-1-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-2H-quinolin-1-yl)-3-(3,5-dimethylpiperidin-1-yl)propane-1,3-dione?
The canonical SMILES for 1-(3,4,4a,5,6,7-hexahydro-2H-quinolin-1-yl)-3-(3,5-dimethylpiperidin-1-yl)propane-1,3-dione is CC1CC(C)CN(C(=O)CC(=O)N2CCCC3CCCC=C32)C1.
What is the InChIKey of 1-(3,4,4a,5,6,7-hexahydro-2H-quinolin-1-yl)-3-(3,5-dimethylpiperidin-1-yl)propane-1,3-dione?
The InChIKey is JXIAIYMBRYSABB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H30N2O2/c1-14-10-15(2)13-20(12-14)18(22)11-19(23)21-9-5-7-16-6-3-4-8-17(16)21/h8,14-16H,3-7,9-13H2,1-2H3.
What are the key properties of 1-(3,4,4a,5,6,7-hexahydro-2H-quinolin-1-yl)-3-(3,5-dimethylpiperidin-1-yl)propane-1,3-dione?
1-(3,4,4a,5,6,7-hexahydro-2H-quinolin-1-yl)-3-(3,5-dimethylpiperidin-1-yl)propane-1,3-dione has a molecular weight of 318.46 g/mol, XLogP of 3.19, 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-2H-quinolin-1-yl)-3-(3,5-dimethylpiperidin-1-yl)propane-1,3-dione is sourced from PubChem (CID 66794117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).