[(3aR,5R,6R,7aS)-5-methoxy-6-(pyridin-2-ylamino)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-(3-pyridin-2-yl-1H-pyrazol-5-yl)methanone

C23H26N6O2 — CID 172655558

IUPAC[(3aR,5R,6R,7aS)-5-methoxy-6-(pyridin-2-ylamino)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-(3-pyridin-2-yl-1H-pyrazol-5-yl)methanone
SMILESCO[C@@H]1C[C@H]2CN(C(=O)c3cc(-c4ccccn4)n[nH]3)C[C@H]2C[C@H]1Nc1ccccn1
InChIInChI=1S/C23H26N6O2/c1-31-21-11-16-14-29(13-15(16)10-19(21)26-22-7-3-5-9-25-22)23(30)20-12-18(27-28-20)17-6-2-4-8-24-17/h2-9,12,15-16,19,21H,10-11,13-14H2,1H3,(H,25,26)(H,27,28)/t15-,16+,19-,21-/m1/s1
InChIKeyQWDZVRGJSBZDDB-NNNWTRQLSA-N
MW418.50 g/mol
LogP2.84
Rot. Bonds5

About [(3aR,5R,6R,7aS)-5-methoxy-6-(pyridin-2-ylamino)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-(3-pyridin-2-yl-1H-pyrazol-5-yl)methanone

[(3aR,5R,6R,7aS)-5-methoxy-6-(pyridin-2-ylamino)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-(3-pyridin-2-yl-1H-pyrazol-5-yl)methanone (PubChem CID 172655558) has the molecular formula C23H26N6O2 and a molecular weight of 418.50 g/mol. Its IUPAC name is [(3aR,5R,6R,7aS)-5-methoxy-6-(pyridin-2-ylamino)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-(3-pyridin-2-yl-1H-pyrazol-5-yl)methanone.

Molecular Properties

Compound Name[(3aR,5R,6R,7aS)-5-methoxy-6-(pyridin-2-ylamino)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-(3-pyridin-2-yl-1H-pyrazol-5-yl)methanone
PubChem CID172655558
Molecular FormulaC23H26N6O2
Molecular Weight418.50 g/mol
Exact Mass418.21
IUPAC Name[(3aR,5R,6R,7aS)-5-methoxy-6-(pyridin-2-ylamino)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-(3-pyridin-2-yl-1H-pyrazol-5-yl)methanone
SMILESCO[C@@H]1C[C@H]2CN(C(=O)c3cc(-c4ccccn4)n[nH]3)C[C@H]2C[C@H]1Nc1ccccn1
InChIInChI=1S/C23H26N6O2/c1-31-21-11-16-14-29(13-15(16)10-19(21)26-22-7-3-5-9-25-22)23(30)20-12-18(27-28-20)17-6-2-4-8-24-17/h2-9,12,15-16,19,21H,10-11,13-14H2,1H3,(H,25,26)(H,27,28)/t15-,16+,19-,21-/m1/s1
InChIKeyQWDZVRGJSBZDDB-NNNWTRQLSA-N
XLogP2.84
TPSA96.03 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.50
LogP ≤ 52.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze [(3aR,5R,6R,7aS)-5-methoxy-6-(pyridin-2-ylamino)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-(3-pyridin-2-yl-1H-pyrazol-5-yl)methanone with MolForge

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Related Compounds

[(3aR,5R,6R,7aS)-5-methoxy-6-(pyridin-2-ylamino)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-[5-(trifluoromethyl)-1H-pyrazol-3-yl]methanone
CID 172660359
[(3aR,5R,6R,7aS)-5-methoxy-6-(pyridin-2-ylamino)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-[2-(1H-imidazol-2-yl)phenyl]methanone
CID 172665470
[(3aR,5R,6R,7aS)-5-methoxy-6-(pyridin-2-ylamino)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-(4-piperidin-4-ylphenyl)methanone
CID 172658705
2-[(3aR,5R,6R,7aS)-5-methoxy-6-(pyridin-2-ylamino)-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carbonyl]-1,6-dimethylpyridin-4-one
CID 172663239
[(3aR,5R,6R,7aS)-5-methoxy-6-(pyridin-2-ylamino)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-(3-methylimidazo[4,5-b]pyridin-7-yl)methanone
CID 172664944
methyl 2-[(3aR,5R,6R,7aS)-5-methoxy-6-(pyridin-2-ylamino)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-1,3-thiazole-5-carboxylate
CID 172659954
(3aS,5R,6R,7aR)-6-methoxy-N-pyridin-2-yl-2-(5H-pyrrolo[3,2-d]pyrimidin-4-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-amine
CID 172661442
(3aS,5R,6R,7aR)-2-(cyclopentylmethylsulfonyl)-6-methoxy-N-pyridin-2-yl-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-amine
CID 172669552
(3S,4R)-4-phenyl-1-(3-pyridin-2-yl-1H-pyrazole-5-carbonyl)pyrrolidine-3-carboxylic acid
CID 70716066
2-[(3aR,5R,6R,7aS)-5-methoxy-6-(pyridin-2-ylamino)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]pyridine-4-carbonitrile
CID 175646232
(3-bromophenyl)-[4-(3-pyridin-2-yl-1H-pyrazole-5-carbonyl)piperazin-1-yl]methanone
CID 50799842
(3-chlorophenyl)-[4-(3-pyridin-2-yl-1H-pyrazole-5-carbonyl)piperazin-1-yl]methanone
CID 50799985

Frequently Asked Questions

What is the IUPAC name of [(3aR,5R,6R,7aS)-5-methoxy-6-(pyridin-2-ylamino)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-(3-pyridin-2-yl-1H-pyrazol-5-yl)methanone?
The IUPAC name of [(3aR,5R,6R,7aS)-5-methoxy-6-(pyridin-2-ylamino)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-(3-pyridin-2-yl-1H-pyrazol-5-yl)methanone (CID 172655558) is [(3aR,5R,6R,7aS)-5-methoxy-6-(pyridin-2-ylamino)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-(3-pyridin-2-yl-1H-pyrazol-5-yl)methanone.
What is the SMILES notation for [(3aR,5R,6R,7aS)-5-methoxy-6-(pyridin-2-ylamino)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-(3-pyridin-2-yl-1H-pyrazol-5-yl)methanone?
The canonical SMILES for [(3aR,5R,6R,7aS)-5-methoxy-6-(pyridin-2-ylamino)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-(3-pyridin-2-yl-1H-pyrazol-5-yl)methanone is CO[C@@H]1C[C@H]2CN(C(=O)c3cc(-c4ccccn4)n[nH]3)C[C@H]2C[C@H]1Nc1ccccn1.
What is the InChIKey of [(3aR,5R,6R,7aS)-5-methoxy-6-(pyridin-2-ylamino)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-(3-pyridin-2-yl-1H-pyrazol-5-yl)methanone?
The InChIKey is QWDZVRGJSBZDDB-NNNWTRQLSA-N. The full InChI is InChI=1S/C23H26N6O2/c1-31-21-11-16-14-29(13-15(16)10-19(21)26-22-7-3-5-9-25-22)23(30)20-12-18(27-28-20)17-6-2-4-8-24-17/h2-9,12,15-16,19,21H,10-11,13-14H2,1H3,(H,25,26)(H,27,28)/t15-,16+,19-,21-/m1/s1.
What are the key properties of [(3aR,5R,6R,7aS)-5-methoxy-6-(pyridin-2-ylamino)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-(3-pyridin-2-yl-1H-pyrazol-5-yl)methanone?
[(3aR,5R,6R,7aS)-5-methoxy-6-(pyridin-2-ylamino)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-(3-pyridin-2-yl-1H-pyrazol-5-yl)methanone has a molecular weight of 418.50 g/mol, XLogP of 2.84, 5 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-methoxy-6-(pyridin-2-ylamino)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-(3-pyridin-2-yl-1H-pyrazol-5-yl)methanone is sourced from PubChem (CID 172655558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).