(4-amino-3-hydroxyphenyl)-(3-methyl-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)methanone

C16H23N3O2 — CID 107075645

IUPAC(4-amino-3-hydroxyphenyl)-(3-methyl-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)methanone
SMILESCC1CN2CCCCC2CN1C(=O)c1ccc(N)c(O)c1
InChIInChI=1S/C16H23N3O2/c1-11-9-18-7-3-2-4-13(18)10-19(11)16(21)12-5-6-14(17)15(20)8-12/h5-6,8,11,13,20H,2-4,7,9-10,17H2,1H3
InChIKeyHJULMHOZUHSFNB-UHFFFAOYSA-N
MW289.38 g/mol
LogP1.67
Rot. Bonds1

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

(4-amino-3-hydroxyphenyl)-(3-methyl-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)methanone (PubChem CID 107075645) has the molecular formula C16H23N3O2 and a molecular weight of 289.38 g/mol. Its IUPAC name is (4-amino-3-hydroxyphenyl)-(3-methyl-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)methanone.

Molecular Properties

Compound Name(4-amino-3-hydroxyphenyl)-(3-methyl-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)methanone
PubChem CID107075645
Molecular FormulaC16H23N3O2
Molecular Weight289.38 g/mol
Exact Mass289.18
IUPAC Name(4-amino-3-hydroxyphenyl)-(3-methyl-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)methanone
SMILESCC1CN2CCCCC2CN1C(=O)c1ccc(N)c(O)c1
InChIInChI=1S/C16H23N3O2/c1-11-9-18-7-3-2-4-13(18)10-19(11)16(21)12-5-6-14(17)15(20)8-12/h5-6,8,11,13,20H,2-4,7,9-10,17H2,1H3
InChIKeyHJULMHOZUHSFNB-UHFFFAOYSA-N
XLogP1.67
TPSA69.80 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.38
LogP ≤ 51.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Related Compounds

(3-bromo-4-chlorophenyl)-(3-methyl-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)methanone
CID 103842020
(4-amino-3-hydroxyphenyl)-(3-pyrrolidin-1-ylpyrrolidin-1-yl)methanone
CID 107075245
(4-chloro-3-methylphenyl)-(3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)methanone
CID 136514621
5-(3-methyl-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine-2-carbonyl)-1H-pyridin-2-one
CID 78992331
(3-bromophenyl)-(3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)methanone
CID 78960096
(4-amino-3,5-difluorophenyl)-(3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)methanone
CID 79933931
(3-hydroxy-2-pyridinyl)-(3-methyl-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)methanone
CID 79934857
[2-(aminomethyl)-4-pyridinyl]-(3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)methanone
CID 114326800
5-(3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2-carbonyl)-1H-pyridin-2-one
CID 78959581
(2,4-dibromophenyl)-(3-methyl-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)methanone
CID 103882887
(2-amino-3-fluorophenyl)-(3-methyl-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)methanone
CID 79920028
[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-(4-amino-3-hydroxyphenyl)methanone
CID 102739427

Frequently Asked Questions

What is the IUPAC name of (4-amino-3-hydroxyphenyl)-(3-methyl-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)methanone?
The IUPAC name of (4-amino-3-hydroxyphenyl)-(3-methyl-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)methanone (CID 107075645) is (4-amino-3-hydroxyphenyl)-(3-methyl-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)methanone.
What is the SMILES notation for (4-amino-3-hydroxyphenyl)-(3-methyl-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)methanone?
The canonical SMILES for (4-amino-3-hydroxyphenyl)-(3-methyl-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)methanone is CC1CN2CCCCC2CN1C(=O)c1ccc(N)c(O)c1.
What is the InChIKey of (4-amino-3-hydroxyphenyl)-(3-methyl-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)methanone?
The InChIKey is HJULMHOZUHSFNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N3O2/c1-11-9-18-7-3-2-4-13(18)10-19(11)16(21)12-5-6-14(17)15(20)8-12/h5-6,8,11,13,20H,2-4,7,9-10,17H2,1H3.
What are the key properties of (4-amino-3-hydroxyphenyl)-(3-methyl-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)methanone?
(4-amino-3-hydroxyphenyl)-(3-methyl-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)methanone has a molecular weight of 289.38 g/mol, XLogP of 1.67, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-amino-3-hydroxyphenyl)-(3-methyl-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)methanone is sourced from PubChem (CID 107075645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).