[6-[(3aS,7aR)-5-methyl-1,3,3a,4,7,7a-hexahydroisoindol-2-yl]pyrazin-2-yl]-pyrrolidin-1-ylmethanone

C18H24N4O — CID 133130425

IUPAC[6-[(3aS,7aR)-5-methyl-1,3,3a,4,7,7a-hexahydroisoindol-2-yl]pyrazin-2-yl]-pyrrolidin-1-ylmethanone
SMILESCC1=CC[C@H]2CN(c3cncc(C(=O)N4CCCC4)n3)C[C@H]2C1
InChIInChI=1S/C18H24N4O/c1-13-4-5-14-11-22(12-15(14)8-13)17-10-19-9-16(20-17)18(23)21-6-2-3-7-21/h4,9-10,14-15H,2-3,5-8,11-12H2,1H3/t14-,15+/m0/s1
InChIKeyFAFXEWTUDZDUTN-LSDHHAIUSA-N
MW312.42 g/mol
LogP2.51
Rot. Bonds2

About [6-[(3aS,7aR)-5-methyl-1,3,3a,4,7,7a-hexahydroisoindol-2-yl]pyrazin-2-yl]-pyrrolidin-1-ylmethanone

[6-[(3aS,7aR)-5-methyl-1,3,3a,4,7,7a-hexahydroisoindol-2-yl]pyrazin-2-yl]-pyrrolidin-1-ylmethanone (PubChem CID 133130425) has the molecular formula C18H24N4O and a molecular weight of 312.42 g/mol. Its IUPAC name is [6-[(3aS,7aR)-5-methyl-1,3,3a,4,7,7a-hexahydroisoindol-2-yl]pyrazin-2-yl]-pyrrolidin-1-ylmethanone.

Molecular Properties

Compound Name[6-[(3aS,7aR)-5-methyl-1,3,3a,4,7,7a-hexahydroisoindol-2-yl]pyrazin-2-yl]-pyrrolidin-1-ylmethanone
PubChem CID133130425
Molecular FormulaC18H24N4O
Molecular Weight312.42 g/mol
Exact Mass312.20
IUPAC Name[6-[(3aS,7aR)-5-methyl-1,3,3a,4,7,7a-hexahydroisoindol-2-yl]pyrazin-2-yl]-pyrrolidin-1-ylmethanone
SMILESCC1=CC[C@H]2CN(c3cncc(C(=O)N4CCCC4)n3)C[C@H]2C1
InChIInChI=1S/C18H24N4O/c1-13-4-5-14-11-22(12-15(14)8-13)17-10-19-9-16(20-17)18(23)21-6-2-3-7-21/h4,9-10,14-15H,2-3,5-8,11-12H2,1H3/t14-,15+/m0/s1
InChIKeyFAFXEWTUDZDUTN-LSDHHAIUSA-N
XLogP2.51
TPSA49.33 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.42
LogP ≤ 52.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

piperidin-1-yl-(6-piperidin-1-ylpyrazin-2-yl)methanone
CID 165345728
[6-[(9aR)-8-methyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[1,2-a]pyrazin-2-yl]pyrazin-2-yl]-pyrrolidin-1-ylmethanone
CID 124814484
[6-[(6S)-4-butyl-6-hydroxy-1,4-diazepan-1-yl]pyrazin-2-yl]-pyrrolidin-1-ylmethanone
CID 99994199
[6-[(3S,4R)-3-(dimethylamino)-4-propylpyrrolidin-1-yl]pyrazin-2-yl]-piperidin-1-ylmethanone
CID 133131207
pyrrolidin-1-yl-[6-[2-(trifluoromethyl)morpholin-4-yl]pyrazin-2-yl]methanone
CID 56864446
(2S,4R)-4-amino-N,N-diethyl-1-[6-(pyrrolidine-1-carbonyl)pyrazin-2-yl]pyrrolidine-2-carboxamide
CID 70755837
8-[6-(pyrrolidine-1-carbonyl)pyrazin-2-yl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid
CID 56915366
[6-[3-hydroxy-3-(2-methylphenyl)pyrrolidin-1-yl]pyrazin-2-yl]-pyrrolidin-1-ylmethanone
CID 135116874
[6-[4-[hydroxy-(1-methylimidazol-2-yl)methyl]piperidin-1-yl]pyrazin-2-yl]-pyrrolidin-1-ylmethanone
CID 134697141
[6-[3-(1H-pyrazol-5-yl)piperidin-1-yl]pyrazin-2-yl]-pyrrolidin-1-ylmethanone
CID 131952098
6-[4-(2,6-dimethylpyridine-3-carbonyl)-1,4-diazepan-1-yl]pyrazine-2-carboxylic acid
CID 138379304
[(3aR,7aS)-5-methyl-1,3,3a,4,7,7a-hexahydroisoindol-2-yl]-(2-methoxypyrimidin-5-yl)methanone
CID 56865135

Frequently Asked Questions

What is the IUPAC name of [6-[(3aS,7aR)-5-methyl-1,3,3a,4,7,7a-hexahydroisoindol-2-yl]pyrazin-2-yl]-pyrrolidin-1-ylmethanone?
The IUPAC name of [6-[(3aS,7aR)-5-methyl-1,3,3a,4,7,7a-hexahydroisoindol-2-yl]pyrazin-2-yl]-pyrrolidin-1-ylmethanone (CID 133130425) is [6-[(3aS,7aR)-5-methyl-1,3,3a,4,7,7a-hexahydroisoindol-2-yl]pyrazin-2-yl]-pyrrolidin-1-ylmethanone.
What is the SMILES notation for [6-[(3aS,7aR)-5-methyl-1,3,3a,4,7,7a-hexahydroisoindol-2-yl]pyrazin-2-yl]-pyrrolidin-1-ylmethanone?
The canonical SMILES for [6-[(3aS,7aR)-5-methyl-1,3,3a,4,7,7a-hexahydroisoindol-2-yl]pyrazin-2-yl]-pyrrolidin-1-ylmethanone is CC1=CC[C@H]2CN(c3cncc(C(=O)N4CCCC4)n3)C[C@H]2C1.
What is the InChIKey of [6-[(3aS,7aR)-5-methyl-1,3,3a,4,7,7a-hexahydroisoindol-2-yl]pyrazin-2-yl]-pyrrolidin-1-ylmethanone?
The InChIKey is FAFXEWTUDZDUTN-LSDHHAIUSA-N. The full InChI is InChI=1S/C18H24N4O/c1-13-4-5-14-11-22(12-15(14)8-13)17-10-19-9-16(20-17)18(23)21-6-2-3-7-21/h4,9-10,14-15H,2-3,5-8,11-12H2,1H3/t14-,15+/m0/s1.
What are the key properties of [6-[(3aS,7aR)-5-methyl-1,3,3a,4,7,7a-hexahydroisoindol-2-yl]pyrazin-2-yl]-pyrrolidin-1-ylmethanone?
[6-[(3aS,7aR)-5-methyl-1,3,3a,4,7,7a-hexahydroisoindol-2-yl]pyrazin-2-yl]-pyrrolidin-1-ylmethanone has a molecular weight of 312.42 g/mol, XLogP of 2.51, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [6-[(3aS,7aR)-5-methyl-1,3,3a,4,7,7a-hexahydroisoindol-2-yl]pyrazin-2-yl]-pyrrolidin-1-ylmethanone is sourced from PubChem (CID 133130425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).