1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl-(2-propan-2-yl-3,4-dihydro-1H-isoquinolin-6-yl)methanone

C21H31N3O — CID 25061941

IUPAC1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl-(2-propan-2-yl-3,4-dihydro-1H-isoquinolin-6-yl)methanone
SMILESCC(C)N1CCc2cc(C(=O)N3CCN4CCCCC4C3)ccc2C1
InChIInChI=1S/C21H31N3O/c1-16(2)23-10-8-17-13-18(6-7-19(17)14-23)21(25)24-12-11-22-9-4-3-5-20(22)15-24/h6-7,13,16,20H,3-5,8-12,14-15H2,1-2H3
InChIKeyWNJVQURFLKUHOY-UHFFFAOYSA-N
MW341.50 g/mol
LogP2.76
Rot. Bonds2

About 1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl-(2-propan-2-yl-3,4-dihydro-1H-isoquinolin-6-yl)methanone

1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl-(2-propan-2-yl-3,4-dihydro-1H-isoquinolin-6-yl)methanone (PubChem CID 25061941) has the molecular formula C21H31N3O and a molecular weight of 341.50 g/mol. Its IUPAC name is 1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl-(2-propan-2-yl-3,4-dihydro-1H-isoquinolin-6-yl)methanone.

Molecular Properties

Compound Name1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl-(2-propan-2-yl-3,4-dihydro-1H-isoquinolin-6-yl)methanone
PubChem CID25061941
Molecular FormulaC21H31N3O
Molecular Weight341.50 g/mol
Exact Mass341.25
IUPAC Name1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl-(2-propan-2-yl-3,4-dihydro-1H-isoquinolin-6-yl)methanone
SMILESCC(C)N1CCc2cc(C(=O)N3CCN4CCCCC4C3)ccc2C1
InChIInChI=1S/C21H31N3O/c1-16(2)23-10-8-17-13-18(6-7-19(17)14-23)21(25)24-12-11-22-9-4-3-5-20(22)15-24/h6-7,13,16,20H,3-5,8-12,14-15H2,1-2H3
InChIKeyWNJVQURFLKUHOY-UHFFFAOYSA-N
XLogP2.76
TPSA26.79 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.50
LogP ≤ 52.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl(1,2,3,4-tetrahydroisoquinolin-6-yl)methanone
CID 25060401
1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl(2,3-dihydro-1H-isoindol-5-yl)methanone
CID 103998528
3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl-(4-amino-3-methylphenyl)methanone
CID 54906207
2-propan-2-yl-3,4-dihydro-1H-isoquinoline-6-carbonyl chloride;hydrochloride
CID 87589000
4-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine-2-carbonyl)-1H-pyridin-2-one
CID 103764742
3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl-(3-amino-4-fluorophenyl)methanone
CID 61107906
1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl-(3,5-dibromophenyl)methanone
CID 103908312
[4-(aminomethyl)phenyl]-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)methanone
CID 60947643
[(3R)-3-aminopyrrolidin-1-yl]-(2-methyl-3,4-dihydro-1H-isoquinolin-6-yl)methanone
CID 68590313
3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl-(3-aminophenyl)methanone;dihydrochloride
CID 119881540
1-[5-(4-cyclopentylpiperazine-1-carbonyl)-2,3-dihydroindol-1-yl]ethanone
CID 134020729
2,3-dihydro-1H-indol-5-yl-(3-pyrrolidin-1-ylpyrrolidin-1-yl)methanone
CID 63166948

Frequently Asked Questions

What is the IUPAC name of 1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl-(2-propan-2-yl-3,4-dihydro-1H-isoquinolin-6-yl)methanone?
The IUPAC name of 1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl-(2-propan-2-yl-3,4-dihydro-1H-isoquinolin-6-yl)methanone (CID 25061941) is 1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl-(2-propan-2-yl-3,4-dihydro-1H-isoquinolin-6-yl)methanone.
What is the SMILES notation for 1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl-(2-propan-2-yl-3,4-dihydro-1H-isoquinolin-6-yl)methanone?
The canonical SMILES for 1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl-(2-propan-2-yl-3,4-dihydro-1H-isoquinolin-6-yl)methanone is CC(C)N1CCc2cc(C(=O)N3CCN4CCCCC4C3)ccc2C1.
What is the InChIKey of 1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl-(2-propan-2-yl-3,4-dihydro-1H-isoquinolin-6-yl)methanone?
The InChIKey is WNJVQURFLKUHOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31N3O/c1-16(2)23-10-8-17-13-18(6-7-19(17)14-23)21(25)24-12-11-22-9-4-3-5-20(22)15-24/h6-7,13,16,20H,3-5,8-12,14-15H2,1-2H3.
What are the key properties of 1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl-(2-propan-2-yl-3,4-dihydro-1H-isoquinolin-6-yl)methanone?
1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl-(2-propan-2-yl-3,4-dihydro-1H-isoquinolin-6-yl)methanone has a molecular weight of 341.50 g/mol, XLogP of 2.76, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl-(2-propan-2-yl-3,4-dihydro-1H-isoquinolin-6-yl)methanone is sourced from PubChem (CID 25061941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).