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

C19H30N2O2 — CID 66794322

IUPAC1-(3,4,4a,5,6,7-hexahydro-2H-quinolin-1-yl)-4-(4-methylpiperidin-1-yl)butane-1,4-dione
SMILESCC1CCN(C(=O)CCC(=O)N2CCCC3CCCC=C32)CC1
InChIInChI=1S/C19H30N2O2/c1-15-10-13-20(14-11-15)18(22)8-9-19(23)21-12-4-6-16-5-2-3-7-17(16)21/h7,15-16H,2-6,8-14H2,1H3
InChIKeyAAAWNLJRUBXEIH-UHFFFAOYSA-N
MW318.46 g/mol
LogP3.33
Rot. Bonds3

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

1-(3,4,4a,5,6,7-hexahydro-2H-quinolin-1-yl)-4-(4-methylpiperidin-1-yl)butane-1,4-dione (PubChem CID 66794322) 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)-4-(4-methylpiperidin-1-yl)butane-1,4-dione.

Molecular Properties

Compound Name1-(3,4,4a,5,6,7-hexahydro-2H-quinolin-1-yl)-4-(4-methylpiperidin-1-yl)butane-1,4-dione
PubChem CID66794322
Molecular FormulaC19H30N2O2
Molecular Weight318.46 g/mol
Exact Mass318.23
IUPAC Name1-(3,4,4a,5,6,7-hexahydro-2H-quinolin-1-yl)-4-(4-methylpiperidin-1-yl)butane-1,4-dione
SMILESCC1CCN(C(=O)CCC(=O)N2CCCC3CCCC=C32)CC1
InChIInChI=1S/C19H30N2O2/c1-15-10-13-20(14-11-15)18(22)8-9-19(23)21-12-4-6-16-5-2-3-7-17(16)21/h7,15-16H,2-6,8-14H2,1H3
InChIKeyAAAWNLJRUBXEIH-UHFFFAOYSA-N
XLogP3.33
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.46
LogP ≤ 53.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

Cyclohex-4-ene-1,2 diylbis(piperidin-1-yl-methanone)
CID 264701
4-(3,4,4a,5,6,7-hexahydro-2H-quinolin-1-yl)-2,2-dimethyl-4-oxobutanamide
CID 22673450
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-1H-isoquinolin-2-yl)-5-(3,4,4a,5,6,7-hexahydro-2H-quinolin-1-yl)pentane-1,5-dione
CID 66794105
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-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-(3,4,4a,5,6,7-hexahydro-2H-quinolin-1-yl)propane-1,3-dione
CID 66794271
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)-5-piperidin-1-ylpentane-1,5-dione
CID 66794341
1-(3,4,4a,5,6,7-hexahydro-2H-quinolin-1-yl)-5-(3,5-dimethylpiperidin-1-yl)pentane-1,5-dione
CID 66794373

Frequently Asked Questions

What is the IUPAC name of 1-(3,4,4a,5,6,7-hexahydro-2H-quinolin-1-yl)-4-(4-methylpiperidin-1-yl)butane-1,4-dione?
The IUPAC name of 1-(3,4,4a,5,6,7-hexahydro-2H-quinolin-1-yl)-4-(4-methylpiperidin-1-yl)butane-1,4-dione (CID 66794322) is 1-(3,4,4a,5,6,7-hexahydro-2H-quinolin-1-yl)-4-(4-methylpiperidin-1-yl)butane-1,4-dione.
What is the SMILES notation for 1-(3,4,4a,5,6,7-hexahydro-2H-quinolin-1-yl)-4-(4-methylpiperidin-1-yl)butane-1,4-dione?
The canonical SMILES for 1-(3,4,4a,5,6,7-hexahydro-2H-quinolin-1-yl)-4-(4-methylpiperidin-1-yl)butane-1,4-dione is CC1CCN(C(=O)CCC(=O)N2CCCC3CCCC=C32)CC1.
What is the InChIKey of 1-(3,4,4a,5,6,7-hexahydro-2H-quinolin-1-yl)-4-(4-methylpiperidin-1-yl)butane-1,4-dione?
The InChIKey is AAAWNLJRUBXEIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H30N2O2/c1-15-10-13-20(14-11-15)18(22)8-9-19(23)21-12-4-6-16-5-2-3-7-17(16)21/h7,15-16H,2-6,8-14H2,1H3.
What are the key properties of 1-(3,4,4a,5,6,7-hexahydro-2H-quinolin-1-yl)-4-(4-methylpiperidin-1-yl)butane-1,4-dione?
1-(3,4,4a,5,6,7-hexahydro-2H-quinolin-1-yl)-4-(4-methylpiperidin-1-yl)butane-1,4-dione has a molecular weight of 318.46 g/mol, XLogP of 3.33, 3 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)-4-(4-methylpiperidin-1-yl)butane-1,4-dione is sourced from PubChem (CID 66794322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).