[9a-methyl-7-(2-methylprop-2-enoxy)-3,4,6,7,8,9-hexahydro-1H-pyrido[1,2-a]pyrazin-2-yl]-(2-chloro-3-methoxyphenyl)methanone

C21H29ClN2O3 — CID 155769816

IUPAC[9a-methyl-7-(2-methylprop-2-enoxy)-3,4,6,7,8,9-hexahydro-1H-pyrido[1,2-a]pyrazin-2-yl]-(2-chloro-3-methoxyphenyl)methanone
SMILESC=C(C)COC1CCC2(C)CN(C(=O)c3cccc(OC)c3Cl)CCN2C1
InChIInChI=1S/C21H29ClN2O3/c1-15(2)13-27-16-8-9-21(3)14-23(10-11-24(21)12-16)20(25)17-6-5-7-18(26-4)19(17)22/h5-7,16H,1,8-14H2,2-4H3
InChIKeyFXUDGBMOXGRPLR-UHFFFAOYSA-N
MW392.93 g/mol
LogP3.62
Rot. Bonds5

About [9a-methyl-7-(2-methylprop-2-enoxy)-3,4,6,7,8,9-hexahydro-1H-pyrido[1,2-a]pyrazin-2-yl]-(2-chloro-3-methoxyphenyl)methanone

[9a-methyl-7-(2-methylprop-2-enoxy)-3,4,6,7,8,9-hexahydro-1H-pyrido[1,2-a]pyrazin-2-yl]-(2-chloro-3-methoxyphenyl)methanone (PubChem CID 155769816) has the molecular formula C21H29ClN2O3 and a molecular weight of 392.93 g/mol. Its IUPAC name is [9a-methyl-7-(2-methylprop-2-enoxy)-3,4,6,7,8,9-hexahydro-1H-pyrido[1,2-a]pyrazin-2-yl]-(2-chloro-3-methoxyphenyl)methanone.

Molecular Properties

Compound Name[9a-methyl-7-(2-methylprop-2-enoxy)-3,4,6,7,8,9-hexahydro-1H-pyrido[1,2-a]pyrazin-2-yl]-(2-chloro-3-methoxyphenyl)methanone
PubChem CID155769816
Molecular FormulaC21H29ClN2O3
Molecular Weight392.93 g/mol
Exact Mass392.19
IUPAC Name[9a-methyl-7-(2-methylprop-2-enoxy)-3,4,6,7,8,9-hexahydro-1H-pyrido[1,2-a]pyrazin-2-yl]-(2-chloro-3-methoxyphenyl)methanone
SMILESC=C(C)COC1CCC2(C)CN(C(=O)c3cccc(OC)c3Cl)CCN2C1
InChIInChI=1S/C21H29ClN2O3/c1-15(2)13-27-16-8-9-21(3)14-23(10-11-24(21)12-16)20(25)17-6-5-7-18(26-4)19(17)22/h5-7,16H,1,8-14H2,2-4H3
InChIKeyFXUDGBMOXGRPLR-UHFFFAOYSA-N
XLogP3.62
TPSA42.01 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.93
LogP ≤ 53.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [9a-methyl-7-(2-methylprop-2-enoxy)-3,4,6,7,8,9-hexahydro-1H-pyrido[1,2-a]pyrazin-2-yl]-(2-chloro-3-methoxyphenyl)methanone with MolForge

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Related Compounds

[(8aS)-8a-methyl-1,3,4,6,7,8-hexahydropyrrolo[1,2-a]pyrazin-2-yl]-[1-(cyclohexylmethyl)-7-methoxyindol-3-yl]methanone
CID 52949820
(2-chloro-3-methoxyphenyl)-[7-(4-chlorophenyl)-7-fluoro-3,4,6,8,9,9a-hexahydro-1H-pyrido[1,2-a]pyrazin-2-yl]methanone
CID 138740331
[(7R,9aS)-7-(4-chlorophenyl)-7-methoxy-3,4,6,8,9,9a-hexahydro-1H-pyrido[1,2-a]pyrazin-2-yl]-(2-chloro-3-methoxyphenyl)methanone
CID 138740607
[(7R,9aS)-7-(3,4-difluorophenyl)-7-hydroxy-3,4,6,8,9,9a-hexahydro-1H-pyrido[1,2-a]pyrazin-2-yl]-(2-chloro-3-methoxyphenyl)methanone
CID 155457052
3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl-(2-chloro-3-methoxyphenyl)methanone
CID 155573258
(3-hydroxy-4,4-dimethylpiperidin-1-yl)-(2-methoxyphenyl)methanone
CID 115269834
1-(2-chloro-3-methylbenzoyl)-3-methoxypyrrolidine-3-carboxylic acid
CID 136556545
[(3R,9aS)-3-hydroxy-3-[3-(trifluoromethyl)phenyl]-1,4,6,7,9,9a-hexahydropyrazino[2,1-c][1,4]oxazin-8-yl]-(2-chloro-3-methoxyphenyl)methanone
CID 155484699
[(3R)-3-hydroxypyrrolidin-1-yl]-(2-methoxyphenyl)methanone
CID 10560934
[(5S,6S)-6-hydroxy-1-oxa-9-azaspiro[4.5]decan-9-yl]-(2-methoxyphenyl)methanone
CID 110156370
(2,3-dichlorophenyl)-[4-(7-methoxy-1-benzofuran-2-carbonyl)piperazin-1-yl]methanone
CID 78892364
[(3S,9aS)-3-(4-bromo-5-methoxythiophen-2-yl)-3-hydroxy-1,4,6,7,9,9a-hexahydropyrazino[2,1-c][1,4]oxazin-8-yl]-(2-chloro-3-methoxyphenyl)methanone
CID 155573309

Frequently Asked Questions

What is the IUPAC name of [9a-methyl-7-(2-methylprop-2-enoxy)-3,4,6,7,8,9-hexahydro-1H-pyrido[1,2-a]pyrazin-2-yl]-(2-chloro-3-methoxyphenyl)methanone?
The IUPAC name of [9a-methyl-7-(2-methylprop-2-enoxy)-3,4,6,7,8,9-hexahydro-1H-pyrido[1,2-a]pyrazin-2-yl]-(2-chloro-3-methoxyphenyl)methanone (CID 155769816) is [9a-methyl-7-(2-methylprop-2-enoxy)-3,4,6,7,8,9-hexahydro-1H-pyrido[1,2-a]pyrazin-2-yl]-(2-chloro-3-methoxyphenyl)methanone.
What is the SMILES notation for [9a-methyl-7-(2-methylprop-2-enoxy)-3,4,6,7,8,9-hexahydro-1H-pyrido[1,2-a]pyrazin-2-yl]-(2-chloro-3-methoxyphenyl)methanone?
The canonical SMILES for [9a-methyl-7-(2-methylprop-2-enoxy)-3,4,6,7,8,9-hexahydro-1H-pyrido[1,2-a]pyrazin-2-yl]-(2-chloro-3-methoxyphenyl)methanone is C=C(C)COC1CCC2(C)CN(C(=O)c3cccc(OC)c3Cl)CCN2C1.
What is the InChIKey of [9a-methyl-7-(2-methylprop-2-enoxy)-3,4,6,7,8,9-hexahydro-1H-pyrido[1,2-a]pyrazin-2-yl]-(2-chloro-3-methoxyphenyl)methanone?
The InChIKey is FXUDGBMOXGRPLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29ClN2O3/c1-15(2)13-27-16-8-9-21(3)14-23(10-11-24(21)12-16)20(25)17-6-5-7-18(26-4)19(17)22/h5-7,16H,1,8-14H2,2-4H3.
What are the key properties of [9a-methyl-7-(2-methylprop-2-enoxy)-3,4,6,7,8,9-hexahydro-1H-pyrido[1,2-a]pyrazin-2-yl]-(2-chloro-3-methoxyphenyl)methanone?
[9a-methyl-7-(2-methylprop-2-enoxy)-3,4,6,7,8,9-hexahydro-1H-pyrido[1,2-a]pyrazin-2-yl]-(2-chloro-3-methoxyphenyl)methanone has a molecular weight of 392.93 g/mol, XLogP of 3.62, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [9a-methyl-7-(2-methylprop-2-enoxy)-3,4,6,7,8,9-hexahydro-1H-pyrido[1,2-a]pyrazin-2-yl]-(2-chloro-3-methoxyphenyl)methanone is sourced from PubChem (CID 155769816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).