2-[(3-chlorophenyl)methyl]-7-(2,2-dimethylpropyl)-9-hydroxypyrido[1,2-a]pyrazine-1,8-dione;hydrochloride

C20H22Cl2N2O3 — CID 54683597

IUPAC2-[(3-chlorophenyl)methyl]-7-(2,2-dimethylpropyl)-9-hydroxypyrido[1,2-a]pyrazine-1,8-dione;hydrochloride
SMILESCC(C)(C)Cc1cn2ccn(Cc3cccc(Cl)c3)c(=O)c2c(O)c1=O.Cl
InChIInChI=1S/C20H21ClN2O3.ClH/c1-20(2,3)10-14-12-22-7-8-23(11-13-5-4-6-15(21)9-13)19(26)16(22)18(25)17(14)24;/h4-9,12,25H,10-11H2,1-3H3;1H
InChIKeyKGVHGLPZHWCJLT-UHFFFAOYSA-N
MW409.31 g/mol
LogP3.88
Rot. Bonds3

About 2-[(3-chlorophenyl)methyl]-7-(2,2-dimethylpropyl)-9-hydroxypyrido[1,2-a]pyrazine-1,8-dione;hydrochloride

2-[(3-chlorophenyl)methyl]-7-(2,2-dimethylpropyl)-9-hydroxypyrido[1,2-a]pyrazine-1,8-dione;hydrochloride (PubChem CID 54683597) has the molecular formula C20H22Cl2N2O3 and a molecular weight of 409.31 g/mol. Its IUPAC name is 2-[(3-chlorophenyl)methyl]-7-(2,2-dimethylpropyl)-9-hydroxypyrido[1,2-a]pyrazine-1,8-dione;hydrochloride.

Molecular Properties

Compound Name2-[(3-chlorophenyl)methyl]-7-(2,2-dimethylpropyl)-9-hydroxypyrido[1,2-a]pyrazine-1,8-dione;hydrochloride
PubChem CID54683597
Molecular FormulaC20H22Cl2N2O3
Molecular Weight409.31 g/mol
Exact Mass408.10
IUPAC Name2-[(3-chlorophenyl)methyl]-7-(2,2-dimethylpropyl)-9-hydroxypyrido[1,2-a]pyrazine-1,8-dione;hydrochloride
SMILESCC(C)(C)Cc1cn2ccn(Cc3cccc(Cl)c3)c(=O)c2c(O)c1=O.Cl
InChIInChI=1S/C20H21ClN2O3.ClH/c1-20(2,3)10-14-12-22-7-8-23(11-13-5-4-6-15(21)9-13)19(26)16(22)18(25)17(14)24;/h4-9,12,25H,10-11H2,1-3H3;1H
InChIKeyKGVHGLPZHWCJLT-UHFFFAOYSA-N
XLogP3.88
TPSA63.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.31
LogP ≤ 53.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

7-amino-2-[(3-chlorophenyl)methyl]-9-hydroxypyrido[1,2-a]pyrazine-1,8-dione
CID 54683295
2-[(3-chlorophenyl)methyl]-7-(diethylamino)-9-hydroxypyrido[1,2-a]pyrazine-1,8-dione
CID 54683534
N-[2-[(3-chlorophenyl)methyl]-9-hydroxy-1,8-dioxopyrido[1,2-a]pyrazin-7-yl]propanamide
CID 54705293
N-[2-[(3-chlorophenyl)methyl]-9-hydroxy-1,8-dioxopyrido[1,2-a]pyrazin-7-yl]-2-methylpropanamide
CID 54683431
7-(but-1-en-2-ylamino)-2-[(3-chlorophenyl)methyl]-9-hydroxypyrido[1,2-a]pyrazine-1,8-dione
CID 143003892
2-[(3-chlorophenyl)methyl]-9-hydroxy-7-(4-methoxyphenyl)pyrido[1,2-a]pyrazine-1,8-dione;hydrochloride
CID 54683302
2-[(3-chlorophenyl)methyl]-9-hydroxy-7-[2-(trifluoromethyl)phenyl]pyrido[1,2-a]pyrazine-1,8-dione;hydrochloride
CID 54683372
2-[(3-chlorophenyl)methyl]-9-hydroxy-7-pyrimidin-2-ylpyrido[1,2-a]pyrazine-1,8-dione
CID 54683443
N-[2-[(3-chlorophenyl)methyl]-9-hydroxy-1,8-dioxopyrido[1,2-a]pyrazin-7-yl]-N-methylmethanesulfonamide
CID 54683356
ethyl 2-[[2-[(3-chlorophenyl)methyl]-9-hydroxy-1,8-dioxopyrido[1,2-a]pyrazine-7-carbonyl]amino]acetate
CID 90896031
2-[(3-chlorophenyl)methyl]-9-hydroxy-7-(1H-1,2,4-triazol-5-yl)pyrido[1,2-a]pyrazine-1,8-dione;hydrochloride
CID 54683538
2-[(3-chlorophenyl)methyl]-9-hydroxy-7-pyrimidin-4-ylpyrido[1,2-a]pyrazine-1,8-dione
CID 54683579

Frequently Asked Questions

What is the IUPAC name of 2-[(3-chlorophenyl)methyl]-7-(2,2-dimethylpropyl)-9-hydroxypyrido[1,2-a]pyrazine-1,8-dione;hydrochloride?
The IUPAC name of 2-[(3-chlorophenyl)methyl]-7-(2,2-dimethylpropyl)-9-hydroxypyrido[1,2-a]pyrazine-1,8-dione;hydrochloride (CID 54683597) is 2-[(3-chlorophenyl)methyl]-7-(2,2-dimethylpropyl)-9-hydroxypyrido[1,2-a]pyrazine-1,8-dione;hydrochloride.
What is the SMILES notation for 2-[(3-chlorophenyl)methyl]-7-(2,2-dimethylpropyl)-9-hydroxypyrido[1,2-a]pyrazine-1,8-dione;hydrochloride?
The canonical SMILES for 2-[(3-chlorophenyl)methyl]-7-(2,2-dimethylpropyl)-9-hydroxypyrido[1,2-a]pyrazine-1,8-dione;hydrochloride is CC(C)(C)Cc1cn2ccn(Cc3cccc(Cl)c3)c(=O)c2c(O)c1=O.Cl.
What is the InChIKey of 2-[(3-chlorophenyl)methyl]-7-(2,2-dimethylpropyl)-9-hydroxypyrido[1,2-a]pyrazine-1,8-dione;hydrochloride?
The InChIKey is KGVHGLPZHWCJLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21ClN2O3.ClH/c1-20(2,3)10-14-12-22-7-8-23(11-13-5-4-6-15(21)9-13)19(26)16(22)18(25)17(14)24;/h4-9,12,25H,10-11H2,1-3H3;1H.
What are the key properties of 2-[(3-chlorophenyl)methyl]-7-(2,2-dimethylpropyl)-9-hydroxypyrido[1,2-a]pyrazine-1,8-dione;hydrochloride?
2-[(3-chlorophenyl)methyl]-7-(2,2-dimethylpropyl)-9-hydroxypyrido[1,2-a]pyrazine-1,8-dione;hydrochloride has a molecular weight of 409.31 g/mol, XLogP of 3.88, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-chlorophenyl)methyl]-7-(2,2-dimethylpropyl)-9-hydroxypyrido[1,2-a]pyrazine-1,8-dione;hydrochloride is sourced from PubChem (CID 54683597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).