6-acetyl-3-(methylamino)-1,2,3,6,7,8,9,9a-octahydroquinolizin-4-one

C12H20N2O2 — CID 58849777

IUPAC6-acetyl-3-(methylamino)-1,2,3,6,7,8,9,9a-octahydroquinolizin-4-one
SMILESCNC1CCC2CCCC(C(C)=O)N2C1=O
InChIInChI=1S/C12H20N2O2/c1-8(15)11-5-3-4-9-6-7-10(13-2)12(16)14(9)11/h9-11,13H,3-7H2,1-2H3
InChIKeyQNVQGEZNCPPREA-UHFFFAOYSA-N
MW224.30 g/mol
LogP0.71
Rot. Bonds2

About 6-acetyl-3-(methylamino)-1,2,3,6,7,8,9,9a-octahydroquinolizin-4-one

6-acetyl-3-(methylamino)-1,2,3,6,7,8,9,9a-octahydroquinolizin-4-one (PubChem CID 58849777) has the molecular formula C12H20N2O2 and a molecular weight of 224.30 g/mol. Its IUPAC name is 6-acetyl-3-(methylamino)-1,2,3,6,7,8,9,9a-octahydroquinolizin-4-one.

Molecular Properties

Compound Name6-acetyl-3-(methylamino)-1,2,3,6,7,8,9,9a-octahydroquinolizin-4-one
PubChem CID58849777
Molecular FormulaC12H20N2O2
Molecular Weight224.30 g/mol
Exact Mass224.15
IUPAC Name6-acetyl-3-(methylamino)-1,2,3,6,7,8,9,9a-octahydroquinolizin-4-one
SMILESCNC1CCC2CCCC(C(C)=O)N2C1=O
InChIInChI=1S/C12H20N2O2/c1-8(15)11-5-3-4-9-6-7-10(13-2)12(16)14(9)11/h9-11,13H,3-7H2,1-2H3
InChIKeyQNVQGEZNCPPREA-UHFFFAOYSA-N
XLogP0.71
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.30
LogP ≤ 50.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(4S,7S)-2,7-diacetyl-4-(methylamino)-1,3,4,7,8,9,10,10a-octahydropyrido[1,2-a][1,4]diazepin-5-one
CID 59902604
4-acetyl-7-(methylamino)-3,4,7,8,9,9a-hexahydro-1H-pyrido[2,1-c][1,4]thiazin-6-one
CID 58849882
2-acetyl-11-(methylamino)-1-azatricyclo[6.4.1.04,13]tridecan-12-one
CID 58850001
(7S,10aR)-7-acetyl-2-(2-methoxyacetyl)-4-(methylamino)-1,3,4,7,8,9,10,10a-octahydropyrido[1,2-a][1,4]diazepin-5-one
CID 59960935
7-acetyl-2-(2-methoxyacetyl)-4-(methylamino)-1,3,4,7,8,9,10,10a-octahydropyrido[1,2-a][1,4]diazepin-5-one
CID 22954592
(4S,7S)-4-acetyl-7-(methylamino)-1,2,3,4,7,8,9,10-octahydropyridazino[1,2-a]diazepin-6-one
CID 59961015
(6S)-3-acetyl-6-(methylamino)-2,3,6,7,8,9-hexahydro-1H-pyrazolo[1,2-a]diazepin-5-one
CID 163449564
4-[2-[2-acetyl-11-(methylamino)-12-oxo-1-azatricyclo[6.4.1.04,13]tridecan-6-yl]acetyl]-7-(methylamino)-1,3,4,7,8,9,10,10a-octahydro-[1,4]oxazino[4,3-a]azepin-6-one
CID 143089459
4-(methylamino)-5-oxo-2,3,4,7,8,9,10,10a-octahydropyrido[2,1-b][1,3]oxazepine-7-carboxylic acid
CID 23519419
(3S,6S,9aS)-6-(methoxycarbonylamino)-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepine-3-carboxylic acid
CID 58565970
(3S,6S)-6-(methylamino)-5-oxo-N-(thiophen-3-ylmethyl)-2,3,6,7,8,8a-hexahydro-1H-indolizine-3-carboxamide
CID 143082784
(3S,6S,8aS)-6-(methoxycarbonylamino)-5-oxo-2,3,6,7,8,8a-hexahydro-1H-indolizine-3-carboxylic acid
CID 58566074

Frequently Asked Questions

What is the IUPAC name of 6-acetyl-3-(methylamino)-1,2,3,6,7,8,9,9a-octahydroquinolizin-4-one?
The IUPAC name of 6-acetyl-3-(methylamino)-1,2,3,6,7,8,9,9a-octahydroquinolizin-4-one (CID 58849777) is 6-acetyl-3-(methylamino)-1,2,3,6,7,8,9,9a-octahydroquinolizin-4-one.
What is the SMILES notation for 6-acetyl-3-(methylamino)-1,2,3,6,7,8,9,9a-octahydroquinolizin-4-one?
The canonical SMILES for 6-acetyl-3-(methylamino)-1,2,3,6,7,8,9,9a-octahydroquinolizin-4-one is CNC1CCC2CCCC(C(C)=O)N2C1=O.
What is the InChIKey of 6-acetyl-3-(methylamino)-1,2,3,6,7,8,9,9a-octahydroquinolizin-4-one?
The InChIKey is QNVQGEZNCPPREA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N2O2/c1-8(15)11-5-3-4-9-6-7-10(13-2)12(16)14(9)11/h9-11,13H,3-7H2,1-2H3.
What are the key properties of 6-acetyl-3-(methylamino)-1,2,3,6,7,8,9,9a-octahydroquinolizin-4-one?
6-acetyl-3-(methylamino)-1,2,3,6,7,8,9,9a-octahydroquinolizin-4-one has a molecular weight of 224.30 g/mol, XLogP of 0.71, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-acetyl-3-(methylamino)-1,2,3,6,7,8,9,9a-octahydroquinolizin-4-one is sourced from PubChem (CID 58849777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).