[(3aR,7aS)-4-(pyridin-3-ylmethoxy)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-(5-methylpyrazin-2-yl)methanone

C20H24N4O2 — CID 118739456

IUPAC[(3aR,7aS)-4-(pyridin-3-ylmethoxy)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-(5-methylpyrazin-2-yl)methanone
SMILESCc1cnc(C(=O)N2C[C@H]3CCCC(OCc4cccnc4)[C@H]3C2)cn1
InChIInChI=1S/C20H24N4O2/c1-14-8-23-18(10-22-14)20(25)24-11-16-5-2-6-19(17(16)12-24)26-13-15-4-3-7-21-9-15/h3-4,7-10,16-17,19H,2,5-6,11-13H2,1H3/t16-,17+,19?/m1/s1
InChIKeyFXXZUAPMLNXDGS-FQZXCLDYSA-N
MW352.44 g/mol
LogP2.64
Rot. Bonds4

About [(3aR,7aS)-4-(pyridin-3-ylmethoxy)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-(5-methylpyrazin-2-yl)methanone

[(3aR,7aS)-4-(pyridin-3-ylmethoxy)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-(5-methylpyrazin-2-yl)methanone (PubChem CID 118739456) has the molecular formula C20H24N4O2 and a molecular weight of 352.44 g/mol. Its IUPAC name is [(3aR,7aS)-4-(pyridin-3-ylmethoxy)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-(5-methylpyrazin-2-yl)methanone.

Molecular Properties

Compound Name[(3aR,7aS)-4-(pyridin-3-ylmethoxy)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-(5-methylpyrazin-2-yl)methanone
PubChem CID118739456
Molecular FormulaC20H24N4O2
Molecular Weight352.44 g/mol
Exact Mass352.19
IUPAC Name[(3aR,7aS)-4-(pyridin-3-ylmethoxy)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-(5-methylpyrazin-2-yl)methanone
SMILESCc1cnc(C(=O)N2C[C@H]3CCCC(OCc4cccnc4)[C@H]3C2)cn1
InChIInChI=1S/C20H24N4O2/c1-14-8-23-18(10-22-14)20(25)24-11-16-5-2-6-19(17(16)12-24)26-13-15-4-3-7-21-9-15/h3-4,7-10,16-17,19H,2,5-6,11-13H2,1H3/t16-,17+,19?/m1/s1
InChIKeyFXXZUAPMLNXDGS-FQZXCLDYSA-N
XLogP2.64
TPSA68.21 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.44
LogP ≤ 52.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze [(3aR,7aS)-4-(pyridin-3-ylmethoxy)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-(5-methylpyrazin-2-yl)methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(3aR,7aS)-4-(pyridin-3-ylmethoxy)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-(5-methylpyrazin-2-yl)methanone?
The IUPAC name of [(3aR,7aS)-4-(pyridin-3-ylmethoxy)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-(5-methylpyrazin-2-yl)methanone (CID 118739456) is [(3aR,7aS)-4-(pyridin-3-ylmethoxy)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-(5-methylpyrazin-2-yl)methanone.
What is the SMILES notation for [(3aR,7aS)-4-(pyridin-3-ylmethoxy)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-(5-methylpyrazin-2-yl)methanone?
The canonical SMILES for [(3aR,7aS)-4-(pyridin-3-ylmethoxy)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-(5-methylpyrazin-2-yl)methanone is Cc1cnc(C(=O)N2C[C@H]3CCCC(OCc4cccnc4)[C@H]3C2)cn1.
What is the InChIKey of [(3aR,7aS)-4-(pyridin-3-ylmethoxy)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-(5-methylpyrazin-2-yl)methanone?
The InChIKey is FXXZUAPMLNXDGS-FQZXCLDYSA-N. The full InChI is InChI=1S/C20H24N4O2/c1-14-8-23-18(10-22-14)20(25)24-11-16-5-2-6-19(17(16)12-24)26-13-15-4-3-7-21-9-15/h3-4,7-10,16-17,19H,2,5-6,11-13H2,1H3/t16-,17+,19?/m1/s1.
What are the key properties of [(3aR,7aS)-4-(pyridin-3-ylmethoxy)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-(5-methylpyrazin-2-yl)methanone?
[(3aR,7aS)-4-(pyridin-3-ylmethoxy)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-(5-methylpyrazin-2-yl)methanone has a molecular weight of 352.44 g/mol, XLogP of 2.64, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aR,7aS)-4-(pyridin-3-ylmethoxy)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-(5-methylpyrazin-2-yl)methanone is sourced from PubChem (CID 118739456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).