1-[(3aR,5R,6R,7aS)-5-hydroxy-6-(pyrazin-2-ylamino)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-2-(3,4-dichlorophenyl)ethanone

C20H22Cl2N4O2 — CID 172656998

IUPAC1-[(3aR,5R,6R,7aS)-5-hydroxy-6-(pyrazin-2-ylamino)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-2-(3,4-dichlorophenyl)ethanone
SMILESO=C(Cc1ccc(Cl)c(Cl)c1)N1C[C@H]2C[C@@H](Nc3cnccn3)[C@H](O)C[C@H]2C1
InChIInChI=1S/C20H22Cl2N4O2/c21-15-2-1-12(5-16(15)22)6-20(28)26-10-13-7-17(18(27)8-14(13)11-26)25-19-9-23-3-4-24-19/h1-5,9,13-14,17-18,27H,6-8,10-11H2,(H,24,25)/t13-,14+,17-,18-/m1/s1
InChIKeyFGNPLHBGSOMFAN-LTCOOKNTSA-N
MW421.33 g/mol
LogP3.04
Rot. Bonds4

About 1-[(3aR,5R,6R,7aS)-5-hydroxy-6-(pyrazin-2-ylamino)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-2-(3,4-dichlorophenyl)ethanone

1-[(3aR,5R,6R,7aS)-5-hydroxy-6-(pyrazin-2-ylamino)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-2-(3,4-dichlorophenyl)ethanone (PubChem CID 172656998) has the molecular formula C20H22Cl2N4O2 and a molecular weight of 421.33 g/mol. Its IUPAC name is 1-[(3aR,5R,6R,7aS)-5-hydroxy-6-(pyrazin-2-ylamino)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-2-(3,4-dichlorophenyl)ethanone.

Molecular Properties

Compound Name1-[(3aR,5R,6R,7aS)-5-hydroxy-6-(pyrazin-2-ylamino)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-2-(3,4-dichlorophenyl)ethanone
PubChem CID172656998
Molecular FormulaC20H22Cl2N4O2
Molecular Weight421.33 g/mol
Exact Mass420.11
IUPAC Name1-[(3aR,5R,6R,7aS)-5-hydroxy-6-(pyrazin-2-ylamino)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-2-(3,4-dichlorophenyl)ethanone
SMILESO=C(Cc1ccc(Cl)c(Cl)c1)N1C[C@H]2C[C@@H](Nc3cnccn3)[C@H](O)C[C@H]2C1
InChIInChI=1S/C20H22Cl2N4O2/c21-15-2-1-12(5-16(15)22)6-20(28)26-10-13-7-17(18(27)8-14(13)11-26)25-19-9-23-3-4-24-19/h1-5,9,13-14,17-18,27H,6-8,10-11H2,(H,24,25)/t13-,14+,17-,18-/m1/s1
InChIKeyFGNPLHBGSOMFAN-LTCOOKNTSA-N
XLogP3.04
TPSA78.35 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.33
LogP ≤ 53.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1-[(3aR,5R,6R,7aS)-5-hydroxy-6-(pyrazin-2-ylamino)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-2-(4-chloroanilino)ethanone
CID 172663417
1-[(3aR,5R,6R,7aS)-5-hydroxy-6-(pyrazin-2-ylamino)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-2-(4-fluoroanilino)ethanone
CID 172656911
2-(3,4-dichlorophenyl)-1-[(1S,5R,6S)-6-hydroxy-3-azabicyclo[3.2.0]heptan-3-yl]ethanone
CID 137340988
methyl 4-[[(3aR,5R,6R,7aS)-5-hydroxy-6-(pyrazin-2-ylamino)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]methyl]benzoate
CID 172667878
[(3aR,5R,6R,7aS)-5-hydroxy-6-(pyrazin-2-ylamino)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-(2-hydroxyphenyl)methanone
CID 172659223
[(3aR,5R,6R,7aS)-5-hydroxy-6-(pyrazin-2-ylamino)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-(4-propoxyphenyl)methanone
CID 172668087
1-[(3aR,5R,6R,7aS)-5-hydroxy-6-(1,2,4-triazol-1-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-2-(3,4-dichlorophenyl)ethanone
CID 172659630
[2-[(3aR,5R,6R,7aS)-5-hydroxy-6-(pyrazin-2-ylamino)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-4-pyridinyl]-piperidin-1-ylmethanone
CID 172671319
[(3aR,5R,6R,7aS)-5-hydroxy-6-(pyrazin-2-ylamino)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-(2,8-dimethylquinolin-3-yl)methanone
CID 172671559
(3aR,5R,6R,7aS)-2-[(2-methoxy-4-pyridinyl)methyl]-6-(pyrazin-2-ylamino)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol
CID 172656959
1-[(3aR,4R,6aS)-4-(pyrazin-2-ylamino)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-2-(2-methoxyphenyl)ethanone
CID 110138939
(3aR,5R,6R,7aS)-2-(6-methyl-2-pyridinyl)-6-(pyrazin-2-ylamino)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol
CID 175643315

Frequently Asked Questions

What is the IUPAC name of 1-[(3aR,5R,6R,7aS)-5-hydroxy-6-(pyrazin-2-ylamino)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-2-(3,4-dichlorophenyl)ethanone?
The IUPAC name of 1-[(3aR,5R,6R,7aS)-5-hydroxy-6-(pyrazin-2-ylamino)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-2-(3,4-dichlorophenyl)ethanone (CID 172656998) is 1-[(3aR,5R,6R,7aS)-5-hydroxy-6-(pyrazin-2-ylamino)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-2-(3,4-dichlorophenyl)ethanone.
What is the SMILES notation for 1-[(3aR,5R,6R,7aS)-5-hydroxy-6-(pyrazin-2-ylamino)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-2-(3,4-dichlorophenyl)ethanone?
The canonical SMILES for 1-[(3aR,5R,6R,7aS)-5-hydroxy-6-(pyrazin-2-ylamino)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-2-(3,4-dichlorophenyl)ethanone is O=C(Cc1ccc(Cl)c(Cl)c1)N1C[C@H]2C[C@@H](Nc3cnccn3)[C@H](O)C[C@H]2C1.
What is the InChIKey of 1-[(3aR,5R,6R,7aS)-5-hydroxy-6-(pyrazin-2-ylamino)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-2-(3,4-dichlorophenyl)ethanone?
The InChIKey is FGNPLHBGSOMFAN-LTCOOKNTSA-N. The full InChI is InChI=1S/C20H22Cl2N4O2/c21-15-2-1-12(5-16(15)22)6-20(28)26-10-13-7-17(18(27)8-14(13)11-26)25-19-9-23-3-4-24-19/h1-5,9,13-14,17-18,27H,6-8,10-11H2,(H,24,25)/t13-,14+,17-,18-/m1/s1.
What are the key properties of 1-[(3aR,5R,6R,7aS)-5-hydroxy-6-(pyrazin-2-ylamino)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-2-(3,4-dichlorophenyl)ethanone?
1-[(3aR,5R,6R,7aS)-5-hydroxy-6-(pyrazin-2-ylamino)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-2-(3,4-dichlorophenyl)ethanone has a molecular weight of 421.33 g/mol, XLogP of 3.04, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3aR,5R,6R,7aS)-5-hydroxy-6-(pyrazin-2-ylamino)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-2-(3,4-dichlorophenyl)ethanone is sourced from PubChem (CID 172656998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).