4-[[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]piperazin-2-one

C14H25N3O — CID 50971793

IUPAC4-[[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]piperazin-2-one
SMILESO=C1CN(C[C@@H]2CCCN3CCCC[C@H]23)CCN1
InChIInChI=1S/C14H25N3O/c18-14-11-16(9-6-15-14)10-12-4-3-8-17-7-2-1-5-13(12)17/h12-13H,1-11H2,(H,15,18)/t12-,13+/m0/s1
InChIKeyXVIOAQZJKQEZFC-QWHCGFSZSA-N
MW251.37 g/mol
LogP0.68
Rot. Bonds2

About 4-[[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]piperazin-2-one

4-[[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]piperazin-2-one (PubChem CID 50971793) has the molecular formula C14H25N3O and a molecular weight of 251.37 g/mol. Its IUPAC name is 4-[[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]piperazin-2-one.

Molecular Properties

Compound Name4-[[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]piperazin-2-one
PubChem CID50971793
Molecular FormulaC14H25N3O
Molecular Weight251.37 g/mol
Exact Mass251.20
IUPAC Name4-[[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]piperazin-2-one
SMILESO=C1CN(C[C@@H]2CCCN3CCCC[C@H]23)CCN1
InChIInChI=1S/C14H25N3O/c18-14-11-16(9-6-15-14)10-12-4-3-8-17-7-2-1-5-13(12)17/h12-13H,1-11H2,(H,15,18)/t12-,13+/m0/s1
InChIKeyXVIOAQZJKQEZFC-QWHCGFSZSA-N
XLogP0.68
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.37
LogP ≤ 50.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 4-[[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]piperazin-2-one with MolForge

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Launch Full Analysis

Related Compounds

4-(piperidin-2-ylmethyl)piperazin-2-one;hydrochloride
CID 156593487
8-[[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one
CID 56912126
1-[[(1R)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]pyrrolidine-2,5-dione
CID 91752858
4-[[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]-1-(2-phenylethyl)piperazin-2-one
CID 56903434
4-[[(3R)-pyrrolidin-3-yl]methyl]piperazin-2-one
CID 86323546
1-(2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-ylmethyl)-N-methylpiperidin-4-amine
CID 143088221
4-[(2,2-difluorocyclopentyl)methyl]piperazin-2-one
CID 126793831
4-[[(3R)-5-oxopyrrolidin-3-yl]methyl]piperazin-2-one
CID 129355482
4-(aminomethyl)piperazin-2-one
CID 170083985
1-ethyl-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizine
CID 20980731
4-cyclopentyl-1,4-diazepan-2-one
CID 117005235
9-[[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]-3-oxa-9-azaspiro[5.5]undecane
CID 56903234

Frequently Asked Questions

What is the IUPAC name of 4-[[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]piperazin-2-one?
The IUPAC name of 4-[[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]piperazin-2-one (CID 50971793) is 4-[[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]piperazin-2-one.
What is the SMILES notation for 4-[[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]piperazin-2-one?
The canonical SMILES for 4-[[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]piperazin-2-one is O=C1CN(C[C@@H]2CCCN3CCCC[C@H]23)CCN1.
What is the InChIKey of 4-[[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]piperazin-2-one?
The InChIKey is XVIOAQZJKQEZFC-QWHCGFSZSA-N. The full InChI is InChI=1S/C14H25N3O/c18-14-11-16(9-6-15-14)10-12-4-3-8-17-7-2-1-5-13(12)17/h12-13H,1-11H2,(H,15,18)/t12-,13+/m0/s1.
What are the key properties of 4-[[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]piperazin-2-one?
4-[[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]piperazin-2-one has a molecular weight of 251.37 g/mol, XLogP of 0.68, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]piperazin-2-one is sourced from PubChem (CID 50971793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).