[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

C23H30N6O2 — CID 172671319

IUPAC[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
SMILESO=C(c1ccnc(N2C[C@H]3C[C@@H](Nc4cnccn4)[C@H](O)C[C@H]3C2)c1)N1CCCCC1
InChIInChI=1S/C23H30N6O2/c30-20-11-18-15-29(14-17(18)10-19(20)27-21-13-24-6-7-25-21)22-12-16(4-5-26-22)23(31)28-8-2-1-3-9-28/h4-7,12-13,17-20,30H,1-3,8-11,14-15H2,(H,25,27)/t17-,18+,19-,20-/m1/s1
InChIKeyTXVDZRZYMQUYJO-IYWMVGAKSA-N
MW422.53 g/mol
LogP2.19
Rot. Bonds4

About [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

[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 (PubChem CID 172671319) has the molecular formula C23H30N6O2 and a molecular weight of 422.53 g/mol. Its IUPAC name is [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.

Molecular Properties

Compound Name[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
PubChem CID172671319
Molecular FormulaC23H30N6O2
Molecular Weight422.53 g/mol
Exact Mass422.24
IUPAC Name[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
SMILESO=C(c1ccnc(N2C[C@H]3C[C@@H](Nc4cnccn4)[C@H](O)C[C@H]3C2)c1)N1CCCCC1
InChIInChI=1S/C23H30N6O2/c30-20-11-18-15-29(14-17(18)10-19(20)27-21-13-24-6-7-25-21)22-12-16(4-5-26-22)23(31)28-8-2-1-3-9-28/h4-7,12-13,17-20,30H,1-3,8-11,14-15H2,(H,25,27)/t17-,18+,19-,20-/m1/s1
InChIKeyTXVDZRZYMQUYJO-IYWMVGAKSA-N
XLogP2.19
TPSA94.48 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.53
LogP ≤ 52.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze [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 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
2-(3-azabicyclo[3.1.0]hexan-3-yl)pyridine-4-carboxylic acid
CID 83832434
(3aR,5R,6R,7aS)-2-(benzenesulfonyl)-6-(pyrazin-2-ylamino)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol
CID 172673902
[(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-(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
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-[(3aR,5R,6R,7aS)-5-hydroxy-6-pyrrolidin-1-yl-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]pyridine-4-carboxamide;formic acid
CID 172909936
piperidin-1-yl-[2-(4-pyrrolidin-1-ylanilino)-4-pyridinyl]methanone
CID 109166180

Frequently Asked Questions

What is the IUPAC name of [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?
The IUPAC name of [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) is [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.
What is the SMILES notation for [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?
The canonical SMILES for [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 is O=C(c1ccnc(N2C[C@H]3C[C@@H](Nc4cnccn4)[C@H](O)C[C@H]3C2)c1)N1CCCCC1.
What is the InChIKey of [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?
The InChIKey is TXVDZRZYMQUYJO-IYWMVGAKSA-N. The full InChI is InChI=1S/C23H30N6O2/c30-20-11-18-15-29(14-17(18)10-19(20)27-21-13-24-6-7-25-21)22-12-16(4-5-26-22)23(31)28-8-2-1-3-9-28/h4-7,12-13,17-20,30H,1-3,8-11,14-15H2,(H,25,27)/t17-,18+,19-,20-/m1/s1.
What are the key properties of [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?
[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 has a molecular weight of 422.53 g/mol, XLogP of 2.19, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [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 is sourced from PubChem (CID 172671319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).