[(3aR,4R,7aS)-4-(pyrazin-2-ylmethyl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-(1-methylpyrazol-4-yl)methanone

C18H23N5O — CID 155984112

IUPAC[(3aR,4R,7aS)-4-(pyrazin-2-ylmethyl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-(1-methylpyrazol-4-yl)methanone
SMILESCn1cc(C(=O)N2C[C@H]3CCC[C@H](Cc4cnccn4)[C@H]3C2)cn1
InChIInChI=1S/C18H23N5O/c1-22-10-15(8-21-22)18(24)23-11-14-4-2-3-13(17(14)12-23)7-16-9-19-5-6-20-16/h5-6,8-10,13-14,17H,2-4,7,11-12H2,1H3/t13-,14-,17-/m1/s1
InChIKeyHDUQOOWPHUTSIX-CKEIUWERSA-N
MW325.42 g/mol
LogP1.94
Rot. Bonds3

About [(3aR,4R,7aS)-4-(pyrazin-2-ylmethyl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-(1-methylpyrazol-4-yl)methanone

[(3aR,4R,7aS)-4-(pyrazin-2-ylmethyl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-(1-methylpyrazol-4-yl)methanone (PubChem CID 155984112) has the molecular formula C18H23N5O and a molecular weight of 325.42 g/mol. Its IUPAC name is [(3aR,4R,7aS)-4-(pyrazin-2-ylmethyl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-(1-methylpyrazol-4-yl)methanone.

Molecular Properties

Compound Name[(3aR,4R,7aS)-4-(pyrazin-2-ylmethyl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-(1-methylpyrazol-4-yl)methanone
PubChem CID155984112
Molecular FormulaC18H23N5O
Molecular Weight325.42 g/mol
Exact Mass325.19
IUPAC Name[(3aR,4R,7aS)-4-(pyrazin-2-ylmethyl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-(1-methylpyrazol-4-yl)methanone
SMILESCn1cc(C(=O)N2C[C@H]3CCC[C@H](Cc4cnccn4)[C@H]3C2)cn1
InChIInChI=1S/C18H23N5O/c1-22-10-15(8-21-22)18(24)23-11-14-4-2-3-13(17(14)12-23)7-16-9-19-5-6-20-16/h5-6,8-10,13-14,17H,2-4,7,11-12H2,1H3/t13-,14-,17-/m1/s1
InChIKeyHDUQOOWPHUTSIX-CKEIUWERSA-N
XLogP1.94
TPSA63.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.42
LogP ≤ 51.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze [(3aR,4R,7aS)-4-(pyrazin-2-ylmethyl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-(1-methylpyrazol-4-yl)methanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[(3aR,4R,7aS)-4-[(2-methylpyrimidin-4-yl)methyl]-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-pyridin-4-ylmethanone
CID 110138488
(3aR,4R,7aS)-4-(pyrazin-2-ylmethyl)-2-pyrimidin-5-yl-1,3,3a,4,5,6,7,7a-octahydroisoindole
CID 110138533
3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl-(1-methylpyrazol-4-yl)methanone
CID 51220232
(1-methylpyrazol-4-yl)-(4-pyrazin-2-ylpiperidin-1-yl)methanone
CID 95824601
[(3S,4R)-3-hydroxy-4-(pyrazin-2-ylmethyl)pyrrolidin-1-yl]-(1-methylimidazol-4-yl)methanone
CID 135096827
[(3aR,4R,6aS)-4-[methyl(pyrazin-2-yl)amino]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-(1-ethylpyrazol-4-yl)methanone
CID 110138969
2-[(3aR,4R,7aS)-4-(pyrazin-2-ylmethyl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)acetamide
CID 110152727
2-[(3aR,4R,7aS)-4-(pyrazin-2-ylmethyl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-N-(3-acetamido-4-methylphenyl)acetamide
CID 110152769
(2-ethylpyrimidin-5-yl)-[(3S,4R)-3-hydroxy-4-(pyrazin-2-ylmethyl)pyrrolidin-1-yl]methanone
CID 135118019
1-[(3aR,4R,7aS)-4-(pyridin-2-ylmethyl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-2-methylprop-2-en-1-one
CID 175654870
(3-hydroxyazetidin-1-yl)-(1-methylpyrazol-4-yl)methanone
CID 63105085
2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[2,3-c]pyrrol-5-yl-(1-methylpyrazol-4-yl)methanone
CID 74881679

Frequently Asked Questions

What is the IUPAC name of [(3aR,4R,7aS)-4-(pyrazin-2-ylmethyl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-(1-methylpyrazol-4-yl)methanone?
The IUPAC name of [(3aR,4R,7aS)-4-(pyrazin-2-ylmethyl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-(1-methylpyrazol-4-yl)methanone (CID 155984112) is [(3aR,4R,7aS)-4-(pyrazin-2-ylmethyl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-(1-methylpyrazol-4-yl)methanone.
What is the SMILES notation for [(3aR,4R,7aS)-4-(pyrazin-2-ylmethyl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-(1-methylpyrazol-4-yl)methanone?
The canonical SMILES for [(3aR,4R,7aS)-4-(pyrazin-2-ylmethyl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-(1-methylpyrazol-4-yl)methanone is Cn1cc(C(=O)N2C[C@H]3CCC[C@H](Cc4cnccn4)[C@H]3C2)cn1.
What is the InChIKey of [(3aR,4R,7aS)-4-(pyrazin-2-ylmethyl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-(1-methylpyrazol-4-yl)methanone?
The InChIKey is HDUQOOWPHUTSIX-CKEIUWERSA-N. The full InChI is InChI=1S/C18H23N5O/c1-22-10-15(8-21-22)18(24)23-11-14-4-2-3-13(17(14)12-23)7-16-9-19-5-6-20-16/h5-6,8-10,13-14,17H,2-4,7,11-12H2,1H3/t13-,14-,17-/m1/s1.
What are the key properties of [(3aR,4R,7aS)-4-(pyrazin-2-ylmethyl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-(1-methylpyrazol-4-yl)methanone?
[(3aR,4R,7aS)-4-(pyrazin-2-ylmethyl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-(1-methylpyrazol-4-yl)methanone has a molecular weight of 325.42 g/mol, XLogP of 1.94, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aR,4R,7aS)-4-(pyrazin-2-ylmethyl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-(1-methylpyrazol-4-yl)methanone is sourced from PubChem (CID 155984112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).