9-(3-oxobutyl)-1,2,3,6,7,8-hexahydroquinolizin-4-one

C13H19NO2 — CID 101049787

IUPAC9-(3-oxobutyl)-1,2,3,6,7,8-hexahydroquinolizin-4-one
SMILESCC(=O)CCC1=C2CCCC(=O)N2CCC1
InChIInChI=1S/C13H19NO2/c1-10(15)7-8-11-4-3-9-14-12(11)5-2-6-13(14)16/h2-9H2,1H3
InChIKeyHKMBUTOKSUELEL-UHFFFAOYSA-N
MW221.30 g/mol
LogP2.42
Rot. Bonds3

About 9-(3-oxobutyl)-1,2,3,6,7,8-hexahydroquinolizin-4-one

9-(3-oxobutyl)-1,2,3,6,7,8-hexahydroquinolizin-4-one (PubChem CID 101049787) has the molecular formula C13H19NO2 and a molecular weight of 221.30 g/mol. Its IUPAC name is 9-(3-oxobutyl)-1,2,3,6,7,8-hexahydroquinolizin-4-one.

Molecular Properties

Compound Name9-(3-oxobutyl)-1,2,3,6,7,8-hexahydroquinolizin-4-one
PubChem CID101049787
Molecular FormulaC13H19NO2
Molecular Weight221.30 g/mol
Exact Mass221.14
IUPAC Name9-(3-oxobutyl)-1,2,3,6,7,8-hexahydroquinolizin-4-one
SMILESCC(=O)CCC1=C2CCCC(=O)N2CCC1
InChIInChI=1S/C13H19NO2/c1-10(15)7-8-11-4-3-9-14-12(11)5-2-6-13(14)16/h2-9H2,1H3
InChIKeyHKMBUTOKSUELEL-UHFFFAOYSA-N
XLogP2.42
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.30
LogP ≤ 52.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

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1-[4-(2-oxopyrrolidin-1-yl)phenyl]pyrrolidin-2-one
CID 822790
1-decanoylpyrrolidin-2-one
CID 11021000
N-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]butanamide
CID 24551216
2-[4-(2-oxopyrrolidin-1-yl)pentanoyloxy]ethyl 5-(2-oxopyrrolidin-1-yl)hexanoate
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Frequently Asked Questions

What is the IUPAC name of 9-(3-oxobutyl)-1,2,3,6,7,8-hexahydroquinolizin-4-one?
The IUPAC name of 9-(3-oxobutyl)-1,2,3,6,7,8-hexahydroquinolizin-4-one (CID 101049787) is 9-(3-oxobutyl)-1,2,3,6,7,8-hexahydroquinolizin-4-one.
What is the SMILES notation for 9-(3-oxobutyl)-1,2,3,6,7,8-hexahydroquinolizin-4-one?
The canonical SMILES for 9-(3-oxobutyl)-1,2,3,6,7,8-hexahydroquinolizin-4-one is CC(=O)CCC1=C2CCCC(=O)N2CCC1.
What is the InChIKey of 9-(3-oxobutyl)-1,2,3,6,7,8-hexahydroquinolizin-4-one?
The InChIKey is HKMBUTOKSUELEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO2/c1-10(15)7-8-11-4-3-9-14-12(11)5-2-6-13(14)16/h2-9H2,1H3.
What are the key properties of 9-(3-oxobutyl)-1,2,3,6,7,8-hexahydroquinolizin-4-one?
9-(3-oxobutyl)-1,2,3,6,7,8-hexahydroquinolizin-4-one has a molecular weight of 221.30 g/mol, XLogP of 2.42, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(3-oxobutyl)-1,2,3,6,7,8-hexahydroquinolizin-4-one is sourced from PubChem (CID 101049787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).