(3S,7R,8aS)-3-methyl-2-(quinoxalin-6-ylmethyl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-7-ol

C17H22N4O — CID 95857024

IUPAC(3S,7R,8aS)-3-methyl-2-(quinoxalin-6-ylmethyl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-7-ol
SMILESC[C@H]1CN2C[C@H](O)C[C@H]2CN1Cc1ccc2nccnc2c1
InChIInChI=1S/C17H22N4O/c1-12-8-21-11-15(22)7-14(21)10-20(12)9-13-2-3-16-17(6-13)19-5-4-18-16/h2-6,12,14-15,22H,7-11H2,1H3/t12-,14-,15+/m0/s1
InChIKeyXLNJRKVRWGASSU-AEGPPILISA-N
MW298.39 g/mol
LogP1.27
Rot. Bonds2

About (3S,7R,8aS)-3-methyl-2-(quinoxalin-6-ylmethyl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-7-ol

(3S,7R,8aS)-3-methyl-2-(quinoxalin-6-ylmethyl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-7-ol (PubChem CID 95857024) has the molecular formula C17H22N4O and a molecular weight of 298.39 g/mol. Its IUPAC name is (3S,7R,8aS)-3-methyl-2-(quinoxalin-6-ylmethyl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-7-ol.

Molecular Properties

Compound Name(3S,7R,8aS)-3-methyl-2-(quinoxalin-6-ylmethyl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-7-ol
PubChem CID95857024
Molecular FormulaC17H22N4O
Molecular Weight298.39 g/mol
Exact Mass298.18
IUPAC Name(3S,7R,8aS)-3-methyl-2-(quinoxalin-6-ylmethyl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-7-ol
SMILESC[C@H]1CN2C[C@H](O)C[C@H]2CN1Cc1ccc2nccnc2c1
InChIInChI=1S/C17H22N4O/c1-12-8-21-11-15(22)7-14(21)10-20(12)9-13-2-3-16-17(6-13)19-5-4-18-16/h2-6,12,14-15,22H,7-11H2,1H3/t12-,14-,15+/m0/s1
InChIKeyXLNJRKVRWGASSU-AEGPPILISA-N
XLogP1.27
TPSA52.49 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.39
LogP ≤ 51.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (3S,7R,8aS)-3-methyl-2-(quinoxalin-6-ylmethyl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-7-ol with MolForge

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Related Compounds

(3S,7R,8aR)-2-[(3,4-dichlorophenyl)methyl]-3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-7-ol
CID 95792254
(3R,7R,8aS)-2-[(4-ethoxy-3-methoxyphenyl)methyl]-3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-7-ol
CID 92593895
(3R,7R,8aS)-2-[(3-chlorophenyl)methyl]-3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-7-ol
CID 95857054
(3S,7R,8aS)-3-methyl-2-[(4-methylsulfanylphenyl)methyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-7-ol
CID 95857008
(3S,7R)-3-methyl-2-[(4-methylsulfanylphenyl)methyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-7-ol
CID 110225834
(3S,7R)-3-methyl-2-(pyridin-2-ylmethyl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-7-ol
CID 110225830
(3S,7R)-3-methyl-2-[(4-morpholin-4-ylphenyl)methyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-7-ol
CID 110211341
(3R,7R,8aR)-3-methyl-2-[(4-propan-2-yloxyphenyl)methyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-7-ol
CID 95792295
(3R,7R)-3-methyl-2-[(4-morpholin-4-ylphenyl)methyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-7-ol
CID 110211417
(3R,7R,8aR)-2-[[4-[2-hydroxyethyl(methyl)amino]phenyl]methyl]-3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-7-ol
CID 95792308
(3R,7R)-2-[[1-[(3,4-dichlorophenyl)methyl]pyrrol-2-yl]methyl]-3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-7-ol
CID 46960337
(3R,7R)-2-[(2,5-dimethyl-1-pyridin-2-ylpyrrol-3-yl)methyl]-3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-7-ol
CID 46953029

Frequently Asked Questions

What is the IUPAC name of (3S,7R,8aS)-3-methyl-2-(quinoxalin-6-ylmethyl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-7-ol?
The IUPAC name of (3S,7R,8aS)-3-methyl-2-(quinoxalin-6-ylmethyl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-7-ol (CID 95857024) is (3S,7R,8aS)-3-methyl-2-(quinoxalin-6-ylmethyl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-7-ol.
What is the SMILES notation for (3S,7R,8aS)-3-methyl-2-(quinoxalin-6-ylmethyl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-7-ol?
The canonical SMILES for (3S,7R,8aS)-3-methyl-2-(quinoxalin-6-ylmethyl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-7-ol is C[C@H]1CN2C[C@H](O)C[C@H]2CN1Cc1ccc2nccnc2c1.
What is the InChIKey of (3S,7R,8aS)-3-methyl-2-(quinoxalin-6-ylmethyl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-7-ol?
The InChIKey is XLNJRKVRWGASSU-AEGPPILISA-N. The full InChI is InChI=1S/C17H22N4O/c1-12-8-21-11-15(22)7-14(21)10-20(12)9-13-2-3-16-17(6-13)19-5-4-18-16/h2-6,12,14-15,22H,7-11H2,1H3/t12-,14-,15+/m0/s1.
What are the key properties of (3S,7R,8aS)-3-methyl-2-(quinoxalin-6-ylmethyl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-7-ol?
(3S,7R,8aS)-3-methyl-2-(quinoxalin-6-ylmethyl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-7-ol has a molecular weight of 298.39 g/mol, XLogP of 1.27, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,7R,8aS)-3-methyl-2-(quinoxalin-6-ylmethyl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-7-ol is sourced from PubChem (CID 95857024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).