[2-(1,2-benzoxazol-3-yl)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-7-yl]methanamine

C16H22N4O — CID 18629690

IUPAC[2-(1,2-benzoxazol-3-yl)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-7-yl]methanamine
SMILESNCC1CCC2CN(c3noc4ccccc34)CCN2C1
InChIInChI=1S/C16H22N4O/c17-9-12-5-6-13-11-20(8-7-19(13)10-12)16-14-3-1-2-4-15(14)21-18-16/h1-4,12-13H,5-11,17H2
InChIKeyLLZAQEHHYZSBSM-UHFFFAOYSA-N
MW286.38 g/mol
LogP1.69
Rot. Bonds2

About [2-(1,2-benzoxazol-3-yl)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-7-yl]methanamine

[2-(1,2-benzoxazol-3-yl)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-7-yl]methanamine (PubChem CID 18629690) has the molecular formula C16H22N4O and a molecular weight of 286.38 g/mol. Its IUPAC name is [2-(1,2-benzoxazol-3-yl)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-7-yl]methanamine.

Molecular Properties

Compound Name[2-(1,2-benzoxazol-3-yl)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-7-yl]methanamine
PubChem CID18629690
Molecular FormulaC16H22N4O
Molecular Weight286.38 g/mol
Exact Mass286.18
IUPAC Name[2-(1,2-benzoxazol-3-yl)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-7-yl]methanamine
SMILESNCC1CCC2CN(c3noc4ccccc34)CCN2C1
InChIInChI=1S/C16H22N4O/c17-9-12-5-6-13-11-20(8-7-19(13)10-12)16-14-3-1-2-4-15(14)21-18-16/h1-4,12-13H,5-11,17H2
InChIKeyLLZAQEHHYZSBSM-UHFFFAOYSA-N
XLogP1.69
TPSA58.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.38
LogP ≤ 51.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-((1-benzylpiperidin-4-yl)methyl)benzo[d]isoxazol-3-amine
CID 9996198
N-(2-(1-benzylpiperidin-4-yl)ethyl)benzo[d]isoxazol-3-amine
CID 10449628
1-{8-[2-(4-Benzo[d]isoxazol-3-yl-piperazin-1-yl)-ethyl]-6-fluoro-4-methyl-3,4-dihydro-2H-quinolin-1-yl}-ethanone
CID 44404422
8-[2-(4-Benzo[d]isoxazol-3-yl-piperazin-1-yl)-ethyl]-4,6-dimethyl-3,4-dihydro-1H-quinolin-2-one
CID 44404453
8-[2-(4-Benzo[d]isoxazol-3-yl-piperazin-1-yl)-ethyl]-6-fluoro-4-methyl-3,4-dihydro-1H-quinolin-2-one
CID 44404456
N-(2-(4-(benzo[d]isoxazol-3-yl)piperazin-1-yl)ethyl)-4-fluorobenzamide
CID 49788939
6-(4-Benzo[d]isoxazol-3-yl-piperazin-1-yl)-1-(2-hydroxy-phenyl)-hexan-1-one
CID 10430685
3-Piperazin-1-yl-benzo[d]isoxazole hydrochloride
CID 13232476
8-[4-(4-Benzo[d]isoxazol-3-yl-piperazin-1-yl)-butyl]-8-aza-spiro[4.5]decane-7,9-dione
CID 13232478
4-(4-Benzo[d]isoxazol-3-yl-piperazin-1-yl)-1-(4-fluoro-phenyl)-butan-1-one
CID 13232488
cis-((2S,4S)-4-(4-(benzo[d]isoxazol-3-yl)piperazin-1-yl)pyrrolidin-2-yl)(3,3-difluoropyrrolidin-1-yl)methanone
CID 44565844
N-[4-[4-(1,2-benzoxazol-3-yl)piperazin-1-yl]butyl]-3-methylbenzenesulfonamide
CID 56944664

Frequently Asked Questions

What is the IUPAC name of [2-(1,2-benzoxazol-3-yl)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-7-yl]methanamine?
The IUPAC name of [2-(1,2-benzoxazol-3-yl)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-7-yl]methanamine (CID 18629690) is [2-(1,2-benzoxazol-3-yl)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-7-yl]methanamine.
What is the SMILES notation for [2-(1,2-benzoxazol-3-yl)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-7-yl]methanamine?
The canonical SMILES for [2-(1,2-benzoxazol-3-yl)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-7-yl]methanamine is NCC1CCC2CN(c3noc4ccccc34)CCN2C1.
What is the InChIKey of [2-(1,2-benzoxazol-3-yl)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-7-yl]methanamine?
The InChIKey is LLZAQEHHYZSBSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N4O/c17-9-12-5-6-13-11-20(8-7-19(13)10-12)16-14-3-1-2-4-15(14)21-18-16/h1-4,12-13H,5-11,17H2.
What are the key properties of [2-(1,2-benzoxazol-3-yl)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-7-yl]methanamine?
[2-(1,2-benzoxazol-3-yl)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-7-yl]methanamine has a molecular weight of 286.38 g/mol, XLogP of 1.69, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(1,2-benzoxazol-3-yl)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-7-yl]methanamine is sourced from PubChem (CID 18629690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).