1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl-(4-hydroxy-2-methylphenyl)methanone

C16H22N2O2 — CID 103863739

IUPAC1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl-(4-hydroxy-2-methylphenyl)methanone
SMILESCc1cc(O)ccc1C(=O)N1CCN2CCCCC2C1
InChIInChI=1S/C16H22N2O2/c1-12-10-14(19)5-6-15(12)16(20)18-9-8-17-7-3-2-4-13(17)11-18/h5-6,10,13,19H,2-4,7-9,11H2,1H3
InChIKeyKMABFLWFIZHWJQ-UHFFFAOYSA-N
MW274.36 g/mol
LogP2.01
Rot. Bonds1

About 1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl-(4-hydroxy-2-methylphenyl)methanone

1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl-(4-hydroxy-2-methylphenyl)methanone (PubChem CID 103863739) has the molecular formula C16H22N2O2 and a molecular weight of 274.36 g/mol. Its IUPAC name is 1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl-(4-hydroxy-2-methylphenyl)methanone.

Molecular Properties

Compound Name1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl-(4-hydroxy-2-methylphenyl)methanone
PubChem CID103863739
Molecular FormulaC16H22N2O2
Molecular Weight274.36 g/mol
Exact Mass274.17
IUPAC Name1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl-(4-hydroxy-2-methylphenyl)methanone
SMILESCc1cc(O)ccc1C(=O)N1CCN2CCCCC2C1
InChIInChI=1S/C16H22N2O2/c1-12-10-14(19)5-6-15(12)16(20)18-9-8-17-7-3-2-4-13(17)11-18/h5-6,10,13,19H,2-4,7-9,11H2,1H3
InChIKeyKMABFLWFIZHWJQ-UHFFFAOYSA-N
XLogP2.01
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.36
LogP ≤ 52.01
H-Bond Donors ≤ 51
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-(2-hydroxy-3-methylphenyl)methanone
CID 78980075
3-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine-2-carbonyl)-6-methyl-1H-pyridin-2-one
CID 128952319
(4-hydroxy-2-methylphenyl)-(3-hydroxypiperidin-1-yl)methanone
CID 103863645
(4-hydroxy-2-methylphenyl)-[(3R)-3-hydroxypyrrolidin-1-yl]methanone
CID 103863834
1-(4-hydroxy-2-methylbenzoyl)pyrrolidine-3-carboxamide
CID 103865451
(3-bromopyrrolidin-1-yl)-(4-hydroxy-2-methylphenyl)methanone
CID 107672985
methyl 1-(4-hydroxy-2-methylbenzoyl)piperidine-3-carboxylate
CID 103865413
(3,4-dimethylpiperazin-1-yl)-(4-hydroxy-2-methylphenyl)methanone
CID 103873477
[3-(dimethylamino)piperidin-1-yl]-(4-hydroxy-2-methylphenyl)methanone
CID 103863767
(4-hydroxy-2-methylphenyl)-(3-methoxypiperidin-1-yl)methanone
CID 103865425
(2,4-dimethylphenyl)-[(3R)-3-[4-(4-fluorophenyl)piperazin-1-yl]piperidin-1-yl]methanone
CID 42513573
(4-hydroxy-3-methylphenyl)-(3-pyrrolidin-1-ylpyrrolidin-1-yl)methanone
CID 103951868

Frequently Asked Questions

What is the IUPAC name of 1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl-(4-hydroxy-2-methylphenyl)methanone?
The IUPAC name of 1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl-(4-hydroxy-2-methylphenyl)methanone (CID 103863739) is 1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl-(4-hydroxy-2-methylphenyl)methanone.
What is the SMILES notation for 1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl-(4-hydroxy-2-methylphenyl)methanone?
The canonical SMILES for 1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl-(4-hydroxy-2-methylphenyl)methanone is Cc1cc(O)ccc1C(=O)N1CCN2CCCCC2C1.
What is the InChIKey of 1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl-(4-hydroxy-2-methylphenyl)methanone?
The InChIKey is KMABFLWFIZHWJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2O2/c1-12-10-14(19)5-6-15(12)16(20)18-9-8-17-7-3-2-4-13(17)11-18/h5-6,10,13,19H,2-4,7-9,11H2,1H3.
What are the key properties of 1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl-(4-hydroxy-2-methylphenyl)methanone?
1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl-(4-hydroxy-2-methylphenyl)methanone has a molecular weight of 274.36 g/mol, XLogP of 2.01, 1 rotatable bonds, 1 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-(4-hydroxy-2-methylphenyl)methanone is sourced from PubChem (CID 103863739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).