[(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

C24H27N5O2 — CID 172671559

IUPAC[(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
SMILESCc1nc2c(C)cccc2cc1C(=O)N1C[C@H]2C[C@@H](Nc3cnccn3)[C@H](O)C[C@H]2C1
InChIInChI=1S/C24H27N5O2/c1-14-4-3-5-16-8-19(15(2)27-23(14)16)24(31)29-12-17-9-20(21(30)10-18(17)13-29)28-22-11-25-6-7-26-22/h3-8,11,17-18,20-21,30H,9-10,12-13H2,1-2H3,(H,26,28)/t17-,18+,20-,21-/m1/s1
InChIKeyTUXONOSIJOQZOI-KOUHRCEDSA-N
MW417.51 g/mol
LogP2.97
Rot. Bonds3

About [(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

[(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 (PubChem CID 172671559) has the molecular formula C24H27N5O2 and a molecular weight of 417.51 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID172671559
Molecular FormulaC24H27N5O2
Molecular Weight417.51 g/mol
Exact Mass417.22
IUPAC Name[(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
SMILESCc1nc2c(C)cccc2cc1C(=O)N1C[C@H]2C[C@@H](Nc3cnccn3)[C@H](O)C[C@H]2C1
InChIInChI=1S/C24H27N5O2/c1-14-4-3-5-16-8-19(15(2)27-23(14)16)24(31)29-12-17-9-20(21(30)10-18(17)13-29)28-22-11-25-6-7-26-22/h3-8,11,17-18,20-21,30H,9-10,12-13H2,1-2H3,(H,26,28)/t17-,18+,20-,21-/m1/s1
InChIKeyTUXONOSIJOQZOI-KOUHRCEDSA-N
XLogP2.97
TPSA91.24 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.51
LogP ≤ 52.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze [(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 with MolForge

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Related Compounds

[(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)-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)-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-(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)-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
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
(3aR,5R,6R,7aS)-2-(4-methyl-7-methylsulfanylquinolin-2-yl)-6-(pyrazin-2-ylamino)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol
CID 175645833
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-[(2-methoxy-4-pyridinyl)methyl]-6-(pyrazin-2-ylamino)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol
CID 172656959
(8aS)-7-(2,8-dimethylquinoline-3-carbonyl)-5,6,8,8a-tetrahydro-1H-[1,3]oxazolo[3,4-a]pyrazin-3-one
CID 126430589

Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is Cc1nc2c(C)cccc2cc1C(=O)N1C[C@H]2C[C@@H](Nc3cnccn3)[C@H](O)C[C@H]2C1.
What is the InChIKey of [(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?
The InChIKey is TUXONOSIJOQZOI-KOUHRCEDSA-N. The full InChI is InChI=1S/C24H27N5O2/c1-14-4-3-5-16-8-19(15(2)27-23(14)16)24(31)29-12-17-9-20(21(30)10-18(17)13-29)28-22-11-25-6-7-26-22/h3-8,11,17-18,20-21,30H,9-10,12-13H2,1-2H3,(H,26,28)/t17-,18+,20-,21-/m1/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 417.51 g/mol, XLogP of 2.97, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 172671559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).