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

C20H24ClN5O2 — CID 172663417

IUPAC1-[(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
SMILESO=C(CNc1ccc(Cl)cc1)N1C[C@H]2C[C@@H](Nc3cnccn3)[C@H](O)C[C@H]2C1
InChIInChI=1S/C20H24ClN5O2/c21-15-1-3-16(4-2-15)24-10-20(28)26-11-13-7-17(18(27)8-14(13)12-26)25-19-9-22-5-6-23-19/h1-6,9,13-14,17-18,24,27H,7-8,10-12H2,(H,23,25)/t13-,14+,17-,18-/m1/s1
InChIKeyDSDTYXIUNHJNAE-LTCOOKNTSA-N
MW401.90 g/mol
LogP2.25
Rot. Bonds5

About 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

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 (PubChem CID 172663417) has the molecular formula C20H24ClN5O2 and a molecular weight of 401.90 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-(4-chloroanilino)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-(4-chloroanilino)ethanone
PubChem CID172663417
Molecular FormulaC20H24ClN5O2
Molecular Weight401.90 g/mol
Exact Mass401.16
IUPAC Name1-[(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
SMILESO=C(CNc1ccc(Cl)cc1)N1C[C@H]2C[C@@H](Nc3cnccn3)[C@H](O)C[C@H]2C1
InChIInChI=1S/C20H24ClN5O2/c21-15-1-3-16(4-2-15)24-10-20(28)26-11-13-7-17(18(27)8-14(13)12-26)25-19-9-22-5-6-23-19/h1-6,9,13-14,17-18,24,27H,7-8,10-12H2,(H,23,25)/t13-,14+,17-,18-/m1/s1
InChIKeyDSDTYXIUNHJNAE-LTCOOKNTSA-N
XLogP2.25
TPSA90.38 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.90
LogP ≤ 52.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 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 with MolForge

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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-fluoroanilino)ethanone
CID 172656911
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
[(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
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)-2-(benzenesulfonyl)-6-(pyrazin-2-ylamino)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol
CID 172673902
[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-(6-methyl-2-pyridinyl)-6-(pyrazin-2-ylamino)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol
CID 175643315
(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
4-[2-(4-chloroanilino)acetyl]piperazine-1-carbaldehyde
CID 108995977
1-[3-[(3aS,4R,6aR)-4-(pyrazin-2-ylamino)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-3-oxopropyl]pyrrolidin-2-one
CID 110143461

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-(4-chloroanilino)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-(4-chloroanilino)ethanone (CID 172663417) is 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.
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-(4-chloroanilino)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-(4-chloroanilino)ethanone is O=C(CNc1ccc(Cl)cc1)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-(4-chloroanilino)ethanone?
The InChIKey is DSDTYXIUNHJNAE-LTCOOKNTSA-N. The full InChI is InChI=1S/C20H24ClN5O2/c21-15-1-3-16(4-2-15)24-10-20(28)26-11-13-7-17(18(27)8-14(13)12-26)25-19-9-22-5-6-23-19/h1-6,9,13-14,17-18,24,27H,7-8,10-12H2,(H,23,25)/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-(4-chloroanilino)ethanone?
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 has a molecular weight of 401.90 g/mol, XLogP of 2.25, 5 rotatable bonds, 3 hydrogen bond donors, and 6 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-(4-chloroanilino)ethanone is sourced from PubChem (CID 172663417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).