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

C17H26N2O2 — CID 66794718

IUPAC1-(3,4,4a,5,6,7-hexahydro-2H-quinolin-1-yl)-3-piperidin-1-ylpropane-1,3-dione
SMILESO=C(CC(=O)N1CCCC2CCCC=C21)N1CCCCC1
InChIInChI=1S/C17H26N2O2/c20-16(18-10-4-1-5-11-18)13-17(21)19-12-6-8-14-7-2-3-9-15(14)19/h9,14H,1-8,10-13H2
InChIKeyDGAXWUQHGHGSGY-UHFFFAOYSA-N
MW290.41 g/mol
LogP2.70
Rot. Bonds2

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

1-(3,4,4a,5,6,7-hexahydro-2H-quinolin-1-yl)-3-piperidin-1-ylpropane-1,3-dione (PubChem CID 66794718) 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-2H-quinolin-1-yl)-3-piperidin-1-ylpropane-1,3-dione.

Molecular Properties

Compound Name1-(3,4,4a,5,6,7-hexahydro-2H-quinolin-1-yl)-3-piperidin-1-ylpropane-1,3-dione
PubChem CID66794718
Molecular FormulaC17H26N2O2
Molecular Weight290.41 g/mol
Exact Mass290.20
IUPAC Name1-(3,4,4a,5,6,7-hexahydro-2H-quinolin-1-yl)-3-piperidin-1-ylpropane-1,3-dione
SMILESO=C(CC(=O)N1CCCC2CCCC=C21)N1CCCCC1
InChIInChI=1S/C17H26N2O2/c20-16(18-10-4-1-5-11-18)13-17(21)19-12-6-8-14-7-2-3-9-15(14)19/h9,14H,1-8,10-13H2
InChIKeyDGAXWUQHGHGSGY-UHFFFAOYSA-N
XLogP2.70
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 ≤ 52.70
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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Frequently Asked Questions

What is the IUPAC name of 1-(3,4,4a,5,6,7-hexahydro-2H-quinolin-1-yl)-3-piperidin-1-ylpropane-1,3-dione?
The IUPAC name of 1-(3,4,4a,5,6,7-hexahydro-2H-quinolin-1-yl)-3-piperidin-1-ylpropane-1,3-dione (CID 66794718) is 1-(3,4,4a,5,6,7-hexahydro-2H-quinolin-1-yl)-3-piperidin-1-ylpropane-1,3-dione.
What is the SMILES notation for 1-(3,4,4a,5,6,7-hexahydro-2H-quinolin-1-yl)-3-piperidin-1-ylpropane-1,3-dione?
The canonical SMILES for 1-(3,4,4a,5,6,7-hexahydro-2H-quinolin-1-yl)-3-piperidin-1-ylpropane-1,3-dione is O=C(CC(=O)N1CCCC2CCCC=C21)N1CCCCC1.
What is the InChIKey of 1-(3,4,4a,5,6,7-hexahydro-2H-quinolin-1-yl)-3-piperidin-1-ylpropane-1,3-dione?
The InChIKey is DGAXWUQHGHGSGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N2O2/c20-16(18-10-4-1-5-11-18)13-17(21)19-12-6-8-14-7-2-3-9-15(14)19/h9,14H,1-8,10-13H2.
What are the key properties of 1-(3,4,4a,5,6,7-hexahydro-2H-quinolin-1-yl)-3-piperidin-1-ylpropane-1,3-dione?
1-(3,4,4a,5,6,7-hexahydro-2H-quinolin-1-yl)-3-piperidin-1-ylpropane-1,3-dione has a molecular weight of 290.41 g/mol, XLogP of 2.70, 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-piperidin-1-ylpropane-1,3-dione is sourced from PubChem (CID 66794718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).