[(3aR,5R,6R,7aS)-5-hydroxy-6-(4-pyridin-3-yltriazol-1-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-[2-(methylamino)phenyl]methanone

C23H26N6O2 — CID 176502932

IUPAC[(3aR,5R,6R,7aS)-5-hydroxy-6-(4-pyridin-3-yltriazol-1-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-[2-(methylamino)phenyl]methanone
SMILESCNc1ccccc1C(=O)N1C[C@H]2C[C@@H](n3cc(-c4cccnc4)nn3)[C@H](O)C[C@H]2C1
InChIInChI=1S/C23H26N6O2/c1-24-19-7-3-2-6-18(19)23(31)28-12-16-9-21(22(30)10-17(16)13-28)29-14-20(26-27-29)15-5-4-8-25-11-15/h2-8,11,14,16-17,21-22,24,30H,9-10,12-13H2,1H3/t16-,17+,21-,22-/m1/s1
InChIKeyLYTMHTUDQAMDTC-WOSNLTMFSA-N
MW418.50 g/mol
LogP2.47
Rot. Bonds4

About [(3aR,5R,6R,7aS)-5-hydroxy-6-(4-pyridin-3-yltriazol-1-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-[2-(methylamino)phenyl]methanone

[(3aR,5R,6R,7aS)-5-hydroxy-6-(4-pyridin-3-yltriazol-1-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-[2-(methylamino)phenyl]methanone (PubChem CID 176502932) has the molecular formula C23H26N6O2 and a molecular weight of 418.50 g/mol. Its IUPAC name is [(3aR,5R,6R,7aS)-5-hydroxy-6-(4-pyridin-3-yltriazol-1-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-[2-(methylamino)phenyl]methanone.

Molecular Properties

Compound Name[(3aR,5R,6R,7aS)-5-hydroxy-6-(4-pyridin-3-yltriazol-1-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-[2-(methylamino)phenyl]methanone
PubChem CID176502932
Molecular FormulaC23H26N6O2
Molecular Weight418.50 g/mol
Exact Mass418.21
IUPAC Name[(3aR,5R,6R,7aS)-5-hydroxy-6-(4-pyridin-3-yltriazol-1-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-[2-(methylamino)phenyl]methanone
SMILESCNc1ccccc1C(=O)N1C[C@H]2C[C@@H](n3cc(-c4cccnc4)nn3)[C@H](O)C[C@H]2C1
InChIInChI=1S/C23H26N6O2/c1-24-19-7-3-2-6-18(19)23(31)28-12-16-9-21(22(30)10-17(16)13-28)29-14-20(26-27-29)15-5-4-8-25-11-15/h2-8,11,14,16-17,21-22,24,30H,9-10,12-13H2,1H3/t16-,17+,21-,22-/m1/s1
InChIKeyLYTMHTUDQAMDTC-WOSNLTMFSA-N
XLogP2.47
TPSA96.17 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.50
LogP ≤ 52.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze [(3aR,5R,6R,7aS)-5-hydroxy-6-(4-pyridin-3-yltriazol-1-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-[2-(methylamino)phenyl]methanone with MolForge

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Related Compounds

[(3aR,5R,6R,7aS)-5-hydroxy-6-pyrazol-1-yl-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-(4-methyl-2-pyridin-3-ylpyrimidin-5-yl)methanone
CID 172664673
(2-methylsulfanyl-3-pyridinyl)-[3-(4-phenyltriazol-1-yl)azetidin-1-yl]methanone
CID 91624921
aziridin-1-yl-[2-(methylamino)phenyl]methanone
CID 165349679
[3-(4-phenyltriazol-1-yl)pyrrolidin-1-yl]-pyridin-3-ylmethanone
CID 86264894
[3-(methylamino)-4-pyridinyl]-(3,4,5-trimethylpiperazin-1-yl)methanone
CID 105071443
3-azabicyclo[3.1.0]hexan-3-yl(pyridin-3-yl)methanone
CID 110476999
N-(2,5-dimethylphenyl)-4-(4-pyridin-3-yltriazol-1-yl)piperidine-1-carboxamide
CID 30937423
[(3aS,5R,6R,7aR)-5-(dimethylamino)-6-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-[2-(3-phenyl-1,2,4-oxadiazol-5-yl)phenyl]methanone
CID 172673778
1-adamantyl-[4-(4-pyridin-3-yltriazol-1-yl)piperidin-1-yl]methanone
CID 46989611
[(3aR,5R,6S,7aS)-5,6-dihydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-[2-(3-methylphenyl)phenyl]methanone
CID 86286591
(3R,4R)-3-(4-pyridin-3-yltriazol-1-yl)-4-[[4-(trifluoromethyl)phenyl]methoxy]pyrrolidine-1-carboxylic acid
CID 174214546
(5-cyclopropyl-1-methylpyrazol-4-yl)-[3-(4-phenyltriazol-1-yl)azetidin-1-yl]methanone
CID 75473451

Frequently Asked Questions

What is the IUPAC name of [(3aR,5R,6R,7aS)-5-hydroxy-6-(4-pyridin-3-yltriazol-1-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-[2-(methylamino)phenyl]methanone?
The IUPAC name of [(3aR,5R,6R,7aS)-5-hydroxy-6-(4-pyridin-3-yltriazol-1-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-[2-(methylamino)phenyl]methanone (CID 176502932) is [(3aR,5R,6R,7aS)-5-hydroxy-6-(4-pyridin-3-yltriazol-1-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-[2-(methylamino)phenyl]methanone.
What is the SMILES notation for [(3aR,5R,6R,7aS)-5-hydroxy-6-(4-pyridin-3-yltriazol-1-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-[2-(methylamino)phenyl]methanone?
The canonical SMILES for [(3aR,5R,6R,7aS)-5-hydroxy-6-(4-pyridin-3-yltriazol-1-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-[2-(methylamino)phenyl]methanone is CNc1ccccc1C(=O)N1C[C@H]2C[C@@H](n3cc(-c4cccnc4)nn3)[C@H](O)C[C@H]2C1.
What is the InChIKey of [(3aR,5R,6R,7aS)-5-hydroxy-6-(4-pyridin-3-yltriazol-1-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-[2-(methylamino)phenyl]methanone?
The InChIKey is LYTMHTUDQAMDTC-WOSNLTMFSA-N. The full InChI is InChI=1S/C23H26N6O2/c1-24-19-7-3-2-6-18(19)23(31)28-12-16-9-21(22(30)10-17(16)13-28)29-14-20(26-27-29)15-5-4-8-25-11-15/h2-8,11,14,16-17,21-22,24,30H,9-10,12-13H2,1H3/t16-,17+,21-,22-/m1/s1.
What are the key properties of [(3aR,5R,6R,7aS)-5-hydroxy-6-(4-pyridin-3-yltriazol-1-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-[2-(methylamino)phenyl]methanone?
[(3aR,5R,6R,7aS)-5-hydroxy-6-(4-pyridin-3-yltriazol-1-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-[2-(methylamino)phenyl]methanone has a molecular weight of 418.50 g/mol, XLogP of 2.47, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aR,5R,6R,7aS)-5-hydroxy-6-(4-pyridin-3-yltriazol-1-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-[2-(methylamino)phenyl]methanone is sourced from PubChem (CID 176502932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).