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

C20H23N3O2 — CID 124738838

IUPAC[(3R,8aS)-3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-(4-pyridin-3-yloxyphenyl)methanone
SMILESC[C@@H]1CN2CCC[C@H]2CN1C(=O)c1ccc(Oc2cccnc2)cc1
InChIInChI=1S/C20H23N3O2/c1-15-13-22-11-3-4-17(22)14-23(15)20(24)16-6-8-18(9-7-16)25-19-5-2-10-21-12-19/h2,5-10,12,15,17H,3-4,11,13-14H2,1H3/t15-,17+/m1/s1
InChIKeyRSGGQYRWUTZGGN-WBVHZDCISA-N
MW337.42 g/mol
LogP3.18
Rot. Bonds3

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

[(3R,8aS)-3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-(4-pyridin-3-yloxyphenyl)methanone (PubChem CID 124738838) has the molecular formula C20H23N3O2 and a molecular weight of 337.42 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]-(4-pyridin-3-yloxyphenyl)methanone.

Molecular Properties

Compound Name[(3R,8aS)-3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-(4-pyridin-3-yloxyphenyl)methanone
PubChem CID124738838
Molecular FormulaC20H23N3O2
Molecular Weight337.42 g/mol
Exact Mass337.18
IUPAC Name[(3R,8aS)-3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-(4-pyridin-3-yloxyphenyl)methanone
SMILESC[C@@H]1CN2CCC[C@H]2CN1C(=O)c1ccc(Oc2cccnc2)cc1
InChIInChI=1S/C20H23N3O2/c1-15-13-22-11-3-4-17(22)14-23(15)20(24)16-6-8-18(9-7-16)25-19-5-2-10-21-12-19/h2,5-10,12,15,17H,3-4,11,13-14H2,1H3/t15-,17+/m1/s1
InChIKeyRSGGQYRWUTZGGN-WBVHZDCISA-N
XLogP3.18
TPSA45.67 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.42
LogP ≤ 53.18
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]-(4-pyridin-3-yloxyphenyl)methanone with MolForge

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Related Compounds

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-(2-hydroxyethyl)piperidin-1-yl]-(4-pyridin-3-yloxyphenyl)methanone
CID 110906671
(3-bromophenyl)-(3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)methanone
CID 78960096
(3-hydroxy-2-pyridinyl)-(3-methyl-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)methanone
CID 79934857
(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
[2-(aminomethyl)-4-pyridinyl]-(3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)methanone
CID 114326800
(4-hydrazinyl-3-pyridinyl)-(3-methyl-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)methanone
CID 81248669
4-pyridin-3-yloxybenzoic acid
CID 22261667
[3-(1H-benzimidazol-2-yl)piperidin-1-yl]-(4-pyridin-3-yloxyphenyl)methanone
CID 47993008
[(2S,4S)-4-fluoro-2-(hydroxymethyl)pyrrolidin-1-yl]-(4-pyridin-3-yloxyphenyl)methanone
CID 128988547
(3-methyl-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)-thiophen-2-ylmethanone
CID 78992376

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]-(4-pyridin-3-yloxyphenyl)methanone?
The IUPAC name of [(3R,8aS)-3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-(4-pyridin-3-yloxyphenyl)methanone (CID 124738838) is [(3R,8aS)-3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-(4-pyridin-3-yloxyphenyl)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]-(4-pyridin-3-yloxyphenyl)methanone?
The canonical SMILES for [(3R,8aS)-3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-(4-pyridin-3-yloxyphenyl)methanone is C[C@@H]1CN2CCC[C@H]2CN1C(=O)c1ccc(Oc2cccnc2)cc1.
What is the InChIKey of [(3R,8aS)-3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-(4-pyridin-3-yloxyphenyl)methanone?
The InChIKey is RSGGQYRWUTZGGN-WBVHZDCISA-N. The full InChI is InChI=1S/C20H23N3O2/c1-15-13-22-11-3-4-17(22)14-23(15)20(24)16-6-8-18(9-7-16)25-19-5-2-10-21-12-19/h2,5-10,12,15,17H,3-4,11,13-14H2,1H3/t15-,17+/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]-(4-pyridin-3-yloxyphenyl)methanone?
[(3R,8aS)-3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-(4-pyridin-3-yloxyphenyl)methanone has a molecular weight of 337.42 g/mol, XLogP of 3.18, 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]-(4-pyridin-3-yloxyphenyl)methanone is sourced from PubChem (CID 124738838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).