(3aR,5R,6R,7aS)-6-[(2,6-dimethyl-3-pyridinyl)oxy]-2-[3-([1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propyl]-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol

C23H30N6O2 — CID 172660296

IUPAC(3aR,5R,6R,7aS)-6-[(2,6-dimethyl-3-pyridinyl)oxy]-2-[3-([1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propyl]-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol
SMILESCc1ccc(O[C@@H]2C[C@@H]3CN(CCCc4cnc5ncnn5c4)C[C@@H]3C[C@H]2O)c(C)n1
InChIInChI=1S/C23H30N6O2/c1-15-5-6-21(16(2)27-15)31-22-9-19-13-28(12-18(19)8-20(22)30)7-3-4-17-10-24-23-25-14-26-29(23)11-17/h5-6,10-11,14,18-20,22,30H,3-4,7-9,12-13H2,1-2H3/t18-,19+,20+,22+/m0/s1
InChIKeyPJMPCXABZSPLFL-GPQLQYNLSA-N
MW422.53 g/mol
LogP2.22
Rot. Bonds6

About (3aR,5R,6R,7aS)-6-[(2,6-dimethyl-3-pyridinyl)oxy]-2-[3-([1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propyl]-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol

(3aR,5R,6R,7aS)-6-[(2,6-dimethyl-3-pyridinyl)oxy]-2-[3-([1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propyl]-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol (PubChem CID 172660296) has the molecular formula C23H30N6O2 and a molecular weight of 422.53 g/mol. Its IUPAC name is (3aR,5R,6R,7aS)-6-[(2,6-dimethyl-3-pyridinyl)oxy]-2-[3-([1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propyl]-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol.

Molecular Properties

Compound Name(3aR,5R,6R,7aS)-6-[(2,6-dimethyl-3-pyridinyl)oxy]-2-[3-([1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propyl]-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol
PubChem CID172660296
Molecular FormulaC23H30N6O2
Molecular Weight422.53 g/mol
Exact Mass422.24
IUPAC Name(3aR,5R,6R,7aS)-6-[(2,6-dimethyl-3-pyridinyl)oxy]-2-[3-([1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propyl]-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol
SMILESCc1ccc(O[C@@H]2C[C@@H]3CN(CCCc4cnc5ncnn5c4)C[C@@H]3C[C@H]2O)c(C)n1
InChIInChI=1S/C23H30N6O2/c1-15-5-6-21(16(2)27-15)31-22-9-19-13-28(12-18(19)8-20(22)30)7-3-4-17-10-24-23-25-14-26-29(23)11-17/h5-6,10-11,14,18-20,22,30H,3-4,7-9,12-13H2,1-2H3/t18-,19+,20+,22+/m0/s1
InChIKeyPJMPCXABZSPLFL-GPQLQYNLSA-N
XLogP2.22
TPSA88.67 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.53
LogP ≤ 52.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze (3aR,5R,6R,7aS)-6-[(2,6-dimethyl-3-pyridinyl)oxy]-2-[3-([1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propyl]-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol with MolForge

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Related Compounds

(3aR,5R,6R,7aS)-6-[(2,6-dimethyl-3-pyridinyl)oxy]-2-(pyrimidin-5-ylmethyl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol
CID 175641100
(3aR,5R,6R,7aS)-6-[(2,6-dimethyl-3-pyridinyl)oxy]-2-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol
CID 172661089
(3aR,5R,6R,7aS)-6-[(2,6-dimethyl-3-pyridinyl)oxy]-2-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol
CID 172657406
(3aR,5R,6R,7aS)-6-[(2,6-dimethyl-3-pyridinyl)oxy]-2-[[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]methyl]-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol
CID 172660429
(3aS,4S,7aR)-4-phenyl-2-[3-([1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propyl]-3,3a,5,6,7,7a-hexahydro-1H-isoindol-4-ol
CID 162633435
(3aR,5R,6R,7aS)-6-[(2,6-dimethyl-3-pyridinyl)oxy]-2-[4-(trifluoromethyl)-2-pyridinyl]-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol
CID 172672510
1-[3-[(3aS,5R,6R,7aR)-5-[(2,6-dimethyl-3-pyridinyl)oxy]-6-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-3-oxopropyl]pyridin-2-one
CID 172672801
(3aR,5R,6R,7aS)-2-(2-aminopyrimidin-4-yl)-6-[(2,6-dimethyl-3-pyridinyl)oxy]-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol;formic acid
CID 172912090
1-[2-[(3aS,5R,6R,7aR)-5-[(2,6-dimethyl-3-pyridinyl)oxy]-6-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-2-oxoethyl]-3-methylimidazolidin-2-one
CID 172668673
(3aR,5R,6R,7aS)-6-[(2-ethyl-6-methyl-3-pyridinyl)oxy]-2-[2-(4-fluorophenoxy)ethyl]-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol
CID 176503410
[(3aS,5R,6R,7aR)-5-[(2,6-dimethyl-3-pyridinyl)oxy]-6-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-(2,3-dimethylimidazo[4,5-b]pyridin-7-yl)methanone
CID 172661866
[(3aS,5R,6R,7aR)-5-[(2,6-dimethyl-3-pyridinyl)oxy]-6-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-(1-aminocyclopentyl)methanone
CID 172662130

Frequently Asked Questions

What is the IUPAC name of (3aR,5R,6R,7aS)-6-[(2,6-dimethyl-3-pyridinyl)oxy]-2-[3-([1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propyl]-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol?
The IUPAC name of (3aR,5R,6R,7aS)-6-[(2,6-dimethyl-3-pyridinyl)oxy]-2-[3-([1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propyl]-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol (CID 172660296) is (3aR,5R,6R,7aS)-6-[(2,6-dimethyl-3-pyridinyl)oxy]-2-[3-([1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propyl]-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol.
What is the SMILES notation for (3aR,5R,6R,7aS)-6-[(2,6-dimethyl-3-pyridinyl)oxy]-2-[3-([1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propyl]-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol?
The canonical SMILES for (3aR,5R,6R,7aS)-6-[(2,6-dimethyl-3-pyridinyl)oxy]-2-[3-([1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propyl]-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol is Cc1ccc(O[C@@H]2C[C@@H]3CN(CCCc4cnc5ncnn5c4)C[C@@H]3C[C@H]2O)c(C)n1.
What is the InChIKey of (3aR,5R,6R,7aS)-6-[(2,6-dimethyl-3-pyridinyl)oxy]-2-[3-([1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propyl]-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol?
The InChIKey is PJMPCXABZSPLFL-GPQLQYNLSA-N. The full InChI is InChI=1S/C23H30N6O2/c1-15-5-6-21(16(2)27-15)31-22-9-19-13-28(12-18(19)8-20(22)30)7-3-4-17-10-24-23-25-14-26-29(23)11-17/h5-6,10-11,14,18-20,22,30H,3-4,7-9,12-13H2,1-2H3/t18-,19+,20+,22+/m0/s1.
What are the key properties of (3aR,5R,6R,7aS)-6-[(2,6-dimethyl-3-pyridinyl)oxy]-2-[3-([1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propyl]-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol?
(3aR,5R,6R,7aS)-6-[(2,6-dimethyl-3-pyridinyl)oxy]-2-[3-([1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propyl]-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol has a molecular weight of 422.53 g/mol, XLogP of 2.22, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,5R,6R,7aS)-6-[(2,6-dimethyl-3-pyridinyl)oxy]-2-[3-([1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propyl]-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol is sourced from PubChem (CID 172660296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).