[(3R,8aS)-3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-(3-chloro-4,5-dimethoxyphenyl)methanone

C17H23ClN2O3 — CID 124840112

IUPAC[(3R,8aS)-3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-(3-chloro-4,5-dimethoxyphenyl)methanone
SMILESCOc1cc(C(=O)N2C[C@@H]3CCCN3C[C@H]2C)cc(Cl)c1OC
InChIInChI=1S/C17H23ClN2O3/c1-11-9-19-6-4-5-13(19)10-20(11)17(21)12-7-14(18)16(23-3)15(8-12)22-2/h7-8,11,13H,4-6,9-10H2,1-3H3/t11-,13+/m1/s1
InChIKeyIINXZQRANVHPRH-YPMHNXCESA-N
MW338.84 g/mol
LogP2.67
Rot. Bonds3

About [(3R,8aS)-3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-(3-chloro-4,5-dimethoxyphenyl)methanone

[(3R,8aS)-3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-(3-chloro-4,5-dimethoxyphenyl)methanone (PubChem CID 124840112) has the molecular formula C17H23ClN2O3 and a molecular weight of 338.84 g/mol. Its IUPAC name is [(3R,8aS)-3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-(3-chloro-4,5-dimethoxyphenyl)methanone.

Molecular Properties

Compound Name[(3R,8aS)-3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-(3-chloro-4,5-dimethoxyphenyl)methanone
PubChem CID124840112
Molecular FormulaC17H23ClN2O3
Molecular Weight338.84 g/mol
Exact Mass338.14
IUPAC Name[(3R,8aS)-3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-(3-chloro-4,5-dimethoxyphenyl)methanone
SMILESCOc1cc(C(=O)N2C[C@@H]3CCCN3C[C@H]2C)cc(Cl)c1OC
InChIInChI=1S/C17H23ClN2O3/c1-11-9-19-6-4-5-13(19)10-20(11)17(21)12-7-14(18)16(23-3)15(8-12)22-2/h7-8,11,13H,4-6,9-10H2,1-3H3/t11-,13+/m1/s1
InChIKeyIINXZQRANVHPRH-YPMHNXCESA-N
XLogP2.67
TPSA42.01 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.84
LogP ≤ 52.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze [(3R,8aS)-3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-(3-chloro-4,5-dimethoxyphenyl)methanone with MolForge

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Related Compounds

(4-chloro-3-methylphenyl)-(3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)methanone
CID 136514621
(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-bromo-4-chlorophenyl)-(3-methyl-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)methanone
CID 103842020
(2,5-dichloro-4-pyridinyl)-(3-methyl-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)methanone
CID 114918674
(3-chloro-4,5-dimethoxyphenyl)-(2-thiophen-3-ylpyrrolidin-1-yl)methanone
CID 55714352
(3-chloro-4,5-dimethoxyphenyl)-[(3R)-3-imidazol-1-ylpiperidin-1-yl]methanone
CID 95314255
(3-bromophenyl)-(3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)methanone
CID 78960096
[2-(aminomethyl)-4-pyridinyl]-(3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)methanone
CID 114326800
ethyl (3R)-1-(3-chloro-4,5-dimethoxybenzoyl)piperidine-3-carboxylate
CID 30880442
(2S)-1-(3,5-dichloro-4-methoxybenzoyl)pyrrolidine-2-carboxylic acid
CID 61136443
(3-chloro-4,5-dimethoxyphenyl)-[4-(hydroxymethyl)piperidin-1-yl]methanone
CID 60957621
(2-amino-3-chlorophenyl)-(3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)methanone
CID 115540858

Frequently Asked Questions

What is the IUPAC name of [(3R,8aS)-3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-(3-chloro-4,5-dimethoxyphenyl)methanone?
The IUPAC name of [(3R,8aS)-3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-(3-chloro-4,5-dimethoxyphenyl)methanone (CID 124840112) is [(3R,8aS)-3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-(3-chloro-4,5-dimethoxyphenyl)methanone.
What is the SMILES notation for [(3R,8aS)-3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-(3-chloro-4,5-dimethoxyphenyl)methanone?
The canonical SMILES for [(3R,8aS)-3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-(3-chloro-4,5-dimethoxyphenyl)methanone is COc1cc(C(=O)N2C[C@@H]3CCCN3C[C@H]2C)cc(Cl)c1OC.
What is the InChIKey of [(3R,8aS)-3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-(3-chloro-4,5-dimethoxyphenyl)methanone?
The InChIKey is IINXZQRANVHPRH-YPMHNXCESA-N. The full InChI is InChI=1S/C17H23ClN2O3/c1-11-9-19-6-4-5-13(19)10-20(11)17(21)12-7-14(18)16(23-3)15(8-12)22-2/h7-8,11,13H,4-6,9-10H2,1-3H3/t11-,13+/m1/s1.
What are the key properties of [(3R,8aS)-3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-(3-chloro-4,5-dimethoxyphenyl)methanone?
[(3R,8aS)-3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-(3-chloro-4,5-dimethoxyphenyl)methanone has a molecular weight of 338.84 g/mol, XLogP of 2.67, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,8aS)-3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-(3-chloro-4,5-dimethoxyphenyl)methanone is sourced from PubChem (CID 124840112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).