1,2,3,6,7,7a,11a,11b-octahydropyrimido[6,1-a]isoquinolin-4-one

C12H16N2O — CID 54062441

IUPAC1,2,3,6,7,7a,11a,11b-octahydropyrimido[6,1-a]isoquinolin-4-one
SMILESO=C1NCCC2C3C=CC=CC3CCN12
InChIInChI=1S/C12H16N2O/c15-12-13-7-5-11-10-4-2-1-3-9(10)6-8-14(11)12/h1-4,9-11H,5-8H2,(H,13,15)
InChIKeyMARFFXNKWZAUHX-UHFFFAOYSA-N
MW204.27 g/mol
LogP1.53
Rot. Bonds

About 1,2,3,6,7,7a,11a,11b-octahydropyrimido[6,1-a]isoquinolin-4-one

1,2,3,6,7,7a,11a,11b-octahydropyrimido[6,1-a]isoquinolin-4-one (PubChem CID 54062441) has the molecular formula C12H16N2O and a molecular weight of 204.27 g/mol. Its IUPAC name is 1,2,3,6,7,7a,11a,11b-octahydropyrimido[6,1-a]isoquinolin-4-one.

Molecular Properties

Compound Name1,2,3,6,7,7a,11a,11b-octahydropyrimido[6,1-a]isoquinolin-4-one
PubChem CID54062441
Molecular FormulaC12H16N2O
Molecular Weight204.27 g/mol
Exact Mass204.13
IUPAC Name1,2,3,6,7,7a,11a,11b-octahydropyrimido[6,1-a]isoquinolin-4-one
SMILESO=C1NCCC2C3C=CC=CC3CCN12
InChIInChI=1S/C12H16N2O/c15-12-13-7-5-11-10-4-2-1-3-9(10)6-8-14(11)12/h1-4,9-11H,5-8H2,(H,13,15)
InChIKeyMARFFXNKWZAUHX-UHFFFAOYSA-N
XLogP1.53
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.27
LogP ≤ 51.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

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2-(2-oxoimidazolidin-1-yl)cyclohexane-1-carboxylic acid
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1-(3,4-dimethylcyclohexyl)imidazolidin-2-one
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1-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]imidazolidin-2-one
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Frequently Asked Questions

What is the IUPAC name of 1,2,3,6,7,7a,11a,11b-octahydropyrimido[6,1-a]isoquinolin-4-one?
The IUPAC name of 1,2,3,6,7,7a,11a,11b-octahydropyrimido[6,1-a]isoquinolin-4-one (CID 54062441) is 1,2,3,6,7,7a,11a,11b-octahydropyrimido[6,1-a]isoquinolin-4-one.
What is the SMILES notation for 1,2,3,6,7,7a,11a,11b-octahydropyrimido[6,1-a]isoquinolin-4-one?
The canonical SMILES for 1,2,3,6,7,7a,11a,11b-octahydropyrimido[6,1-a]isoquinolin-4-one is O=C1NCCC2C3C=CC=CC3CCN12.
What is the InChIKey of 1,2,3,6,7,7a,11a,11b-octahydropyrimido[6,1-a]isoquinolin-4-one?
The InChIKey is MARFFXNKWZAUHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O/c15-12-13-7-5-11-10-4-2-1-3-9(10)6-8-14(11)12/h1-4,9-11H,5-8H2,(H,13,15).
What are the key properties of 1,2,3,6,7,7a,11a,11b-octahydropyrimido[6,1-a]isoquinolin-4-one?
1,2,3,6,7,7a,11a,11b-octahydropyrimido[6,1-a]isoquinolin-4-one has a molecular weight of 204.27 g/mol, XLogP of 1.53, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,3,6,7,7a,11a,11b-octahydropyrimido[6,1-a]isoquinolin-4-one is sourced from PubChem (CID 54062441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).