2-(5-chloro-2-methoxyphenyl)-3-propan-2-yl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine

C17H25ClN2O — CID 79922709

IUPAC2-(5-chloro-2-methoxyphenyl)-3-propan-2-yl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine
SMILESCOc1ccc(Cl)cc1N1CC2CCCN2CC1C(C)C
InChIInChI=1S/C17H25ClN2O/c1-12(2)16-11-19-8-4-5-14(19)10-20(16)15-9-13(18)6-7-17(15)21-3/h6-7,9,12,14,16H,4-5,8,10-11H2,1-3H3
InChIKeyCKWSPQZZMYBLTR-UHFFFAOYSA-N
MW308.85 g/mol
LogP3.66
Rot. Bonds3

About 2-(5-chloro-2-methoxyphenyl)-3-propan-2-yl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine

2-(5-chloro-2-methoxyphenyl)-3-propan-2-yl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine (PubChem CID 79922709) has the molecular formula C17H25ClN2O and a molecular weight of 308.85 g/mol. Its IUPAC name is 2-(5-chloro-2-methoxyphenyl)-3-propan-2-yl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine.

Molecular Properties

Compound Name2-(5-chloro-2-methoxyphenyl)-3-propan-2-yl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine
PubChem CID79922709
Molecular FormulaC17H25ClN2O
Molecular Weight308.85 g/mol
Exact Mass308.17
IUPAC Name2-(5-chloro-2-methoxyphenyl)-3-propan-2-yl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine
SMILESCOc1ccc(Cl)cc1N1CC2CCCN2CC1C(C)C
InChIInChI=1S/C17H25ClN2O/c1-12(2)16-11-19-8-4-5-14(19)10-20(16)15-9-13(18)6-7-17(15)21-3/h6-7,9,12,14,16H,4-5,8,10-11H2,1-3H3
InChIKeyCKWSPQZZMYBLTR-UHFFFAOYSA-N
XLogP3.66
TPSA15.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.85
LogP ≤ 53.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-(5-chloro-2-fluorophenyl)-3-propan-2-yl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine
CID 79939914
2-(2,5-dichlorophenyl)-3-propan-2-yl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine
CID 79939361
2-(5-chloro-2-methoxyphenyl)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine
CID 79929968
3-propan-2-yl-2-(2,3,4-trifluorophenyl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine
CID 79922695
2-(5-chloro-2-methylphenyl)-3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine
CID 79939589
2-(2-bromo-3-chlorophenyl)-3-propan-2-yl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine
CID 103481713
2-(3-chloro-4-fluorophenyl)-3-propan-2-yl-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine
CID 79916403
2-(4-fluoro-3-methylphenyl)-3-propan-2-yl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine
CID 79940092
2-(2,5-dimethoxyphenyl)-3-methyl-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine
CID 79916612
2-(3-chloro-2-methylphenyl)-3-propan-2-yl-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine
CID 79917891
2-(3-bromo-2-methylphenyl)-3-propan-2-yl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine
CID 107639879
[(8aR)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-(5-chloro-2-methoxyphenyl)methanone
CID 35288880

Frequently Asked Questions

What is the IUPAC name of 2-(5-chloro-2-methoxyphenyl)-3-propan-2-yl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine?
The IUPAC name of 2-(5-chloro-2-methoxyphenyl)-3-propan-2-yl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine (CID 79922709) is 2-(5-chloro-2-methoxyphenyl)-3-propan-2-yl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine.
What is the SMILES notation for 2-(5-chloro-2-methoxyphenyl)-3-propan-2-yl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine?
The canonical SMILES for 2-(5-chloro-2-methoxyphenyl)-3-propan-2-yl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine is COc1ccc(Cl)cc1N1CC2CCCN2CC1C(C)C.
What is the InChIKey of 2-(5-chloro-2-methoxyphenyl)-3-propan-2-yl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine?
The InChIKey is CKWSPQZZMYBLTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25ClN2O/c1-12(2)16-11-19-8-4-5-14(19)10-20(16)15-9-13(18)6-7-17(15)21-3/h6-7,9,12,14,16H,4-5,8,10-11H2,1-3H3.
What are the key properties of 2-(5-chloro-2-methoxyphenyl)-3-propan-2-yl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine?
2-(5-chloro-2-methoxyphenyl)-3-propan-2-yl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine has a molecular weight of 308.85 g/mol, XLogP of 3.66, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-chloro-2-methoxyphenyl)-3-propan-2-yl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine is sourced from PubChem (CID 79922709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).