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

C19H30N2O3 — CID 66794752

IUPAC1-(3,4,4a,5,6,7-hexahydro-2H-quinolin-1-yl)-5-(3-hydroxypiperidin-1-yl)pentane-1,5-dione
SMILESO=C(CCCC(=O)N1CCCC2CCCC=C21)N1CCCC(O)C1
InChIInChI=1S/C19H30N2O3/c22-16-8-5-12-20(14-16)18(23)10-3-11-19(24)21-13-4-7-15-6-1-2-9-17(15)21/h9,15-16,22H,1-8,10-14H2
InChIKeyKNPFBUQKVOUPTR-UHFFFAOYSA-N
MW334.46 g/mol
LogP2.45
Rot. Bonds4

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

1-(3,4,4a,5,6,7-hexahydro-2H-quinolin-1-yl)-5-(3-hydroxypiperidin-1-yl)pentane-1,5-dione (PubChem CID 66794752) has the molecular formula C19H30N2O3 and a molecular weight of 334.46 g/mol. Its IUPAC name is 1-(3,4,4a,5,6,7-hexahydro-2H-quinolin-1-yl)-5-(3-hydroxypiperidin-1-yl)pentane-1,5-dione.

Molecular Properties

Compound Name1-(3,4,4a,5,6,7-hexahydro-2H-quinolin-1-yl)-5-(3-hydroxypiperidin-1-yl)pentane-1,5-dione
PubChem CID66794752
Molecular FormulaC19H30N2O3
Molecular Weight334.46 g/mol
Exact Mass334.23
IUPAC Name1-(3,4,4a,5,6,7-hexahydro-2H-quinolin-1-yl)-5-(3-hydroxypiperidin-1-yl)pentane-1,5-dione
SMILESO=C(CCCC(=O)N1CCCC2CCCC=C21)N1CCCC(O)C1
InChIInChI=1S/C19H30N2O3/c22-16-8-5-12-20(14-16)18(23)10-3-11-19(24)21-13-4-7-15-6-1-2-9-17(15)21/h9,15-16,22H,1-8,10-14H2
InChIKeyKNPFBUQKVOUPTR-UHFFFAOYSA-N
XLogP2.45
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.46
LogP ≤ 52.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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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)-5-(3-hydroxypiperidin-1-yl)pentane-1,5-dione?
The IUPAC name of 1-(3,4,4a,5,6,7-hexahydro-2H-quinolin-1-yl)-5-(3-hydroxypiperidin-1-yl)pentane-1,5-dione (CID 66794752) is 1-(3,4,4a,5,6,7-hexahydro-2H-quinolin-1-yl)-5-(3-hydroxypiperidin-1-yl)pentane-1,5-dione.
What is the SMILES notation for 1-(3,4,4a,5,6,7-hexahydro-2H-quinolin-1-yl)-5-(3-hydroxypiperidin-1-yl)pentane-1,5-dione?
The canonical SMILES for 1-(3,4,4a,5,6,7-hexahydro-2H-quinolin-1-yl)-5-(3-hydroxypiperidin-1-yl)pentane-1,5-dione is O=C(CCCC(=O)N1CCCC2CCCC=C21)N1CCCC(O)C1.
What is the InChIKey of 1-(3,4,4a,5,6,7-hexahydro-2H-quinolin-1-yl)-5-(3-hydroxypiperidin-1-yl)pentane-1,5-dione?
The InChIKey is KNPFBUQKVOUPTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H30N2O3/c22-16-8-5-12-20(14-16)18(23)10-3-11-19(24)21-13-4-7-15-6-1-2-9-17(15)21/h9,15-16,22H,1-8,10-14H2.
What are the key properties of 1-(3,4,4a,5,6,7-hexahydro-2H-quinolin-1-yl)-5-(3-hydroxypiperidin-1-yl)pentane-1,5-dione?
1-(3,4,4a,5,6,7-hexahydro-2H-quinolin-1-yl)-5-(3-hydroxypiperidin-1-yl)pentane-1,5-dione has a molecular weight of 334.46 g/mol, XLogP of 2.45, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4,4a,5,6,7-hexahydro-2H-quinolin-1-yl)-5-(3-hydroxypiperidin-1-yl)pentane-1,5-dione is sourced from PubChem (CID 66794752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).