(3aR,5R,6R,7aS)-2-[[3-(3-imidazol-1-ylpropoxy)phenyl]methyl]-6-(pyrazin-2-ylamino)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol

C25H32N6O2 — CID 172666144

IUPAC(3aR,5R,6R,7aS)-2-[[3-(3-imidazol-1-ylpropoxy)phenyl]methyl]-6-(pyrazin-2-ylamino)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol
SMILESO[C@@H]1C[C@H]2CN(Cc3cccc(OCCCn4ccnc4)c3)C[C@H]2C[C@H]1Nc1cnccn1
InChIInChI=1S/C25H32N6O2/c32-24-13-21-17-31(16-20(21)12-23(24)29-25-14-26-5-6-28-25)15-19-3-1-4-22(11-19)33-10-2-8-30-9-7-27-18-30/h1,3-7,9,11,14,18,20-21,23-24,32H,2,8,10,12-13,15-17H2,(H,28,29)/t20-,21+,23-,24-/m1/s1
InChIKeyZVUFWEGDLAJPRS-CBJLPSGESA-N
MW448.57 g/mol
LogP2.83
Rot. Bonds9

About (3aR,5R,6R,7aS)-2-[[3-(3-imidazol-1-ylpropoxy)phenyl]methyl]-6-(pyrazin-2-ylamino)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol

(3aR,5R,6R,7aS)-2-[[3-(3-imidazol-1-ylpropoxy)phenyl]methyl]-6-(pyrazin-2-ylamino)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol (PubChem CID 172666144) has the molecular formula C25H32N6O2 and a molecular weight of 448.57 g/mol. Its IUPAC name is (3aR,5R,6R,7aS)-2-[[3-(3-imidazol-1-ylpropoxy)phenyl]methyl]-6-(pyrazin-2-ylamino)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol.

Molecular Properties

Compound Name(3aR,5R,6R,7aS)-2-[[3-(3-imidazol-1-ylpropoxy)phenyl]methyl]-6-(pyrazin-2-ylamino)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol
PubChem CID172666144
Molecular FormulaC25H32N6O2
Molecular Weight448.57 g/mol
Exact Mass448.26
IUPAC Name(3aR,5R,6R,7aS)-2-[[3-(3-imidazol-1-ylpropoxy)phenyl]methyl]-6-(pyrazin-2-ylamino)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol
SMILESO[C@@H]1C[C@H]2CN(Cc3cccc(OCCCn4ccnc4)c3)C[C@H]2C[C@H]1Nc1cnccn1
InChIInChI=1S/C25H32N6O2/c32-24-13-21-17-31(16-20(21)12-23(24)29-25-14-26-5-6-28-25)15-19-3-1-4-22(11-19)33-10-2-8-30-9-7-27-18-30/h1,3-7,9,11,14,18,20-21,23-24,32H,2,8,10,12-13,15-17H2,(H,28,29)/t20-,21+,23-,24-/m1/s1
InChIKeyZVUFWEGDLAJPRS-CBJLPSGESA-N
XLogP2.83
TPSA88.33 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.57
LogP ≤ 52.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze (3aR,5R,6R,7aS)-2-[[3-(3-imidazol-1-ylpropoxy)phenyl]methyl]-6-(pyrazin-2-ylamino)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol with MolForge

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Related Compounds

(3aR,5R,6R,7aS)-2-[[3-(3-imidazol-1-ylpropoxy)phenyl]methyl]-6-pyrazol-1-yl-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol
CID 172671919
(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
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
(3S)-1-[[3-(3-imidazol-1-ylpropoxy)phenyl]methyl]-N,N-dimethylpyrrolidin-3-amine
CID 99940725
(3R,4R)-1-[[3-(3-imidazol-1-ylpropoxy)phenyl]methyl]-4-[(3-methyl-1,2-oxazol-5-yl)methyl]pyrrolidin-3-ol
CID 155917671
N-[[3-(3-imidazol-1-ylpropoxy)phenyl]methyl]ethanamine
CID 61494562
(3aR,5R,6R,7aS)-2-[[5-(3-fluorophenyl)-1H-pyrazol-4-yl]methyl]-6-(pyrazin-2-ylamino)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol
CID 172655267
(1S,5R)-6-[[3-(3-imidazol-1-ylpropoxy)phenyl]methyl]-3-methyl-3,6-diazabicyclo[3.2.2]nonane
CID 77086416
3-(3-imidazol-1-ylpropoxy)phenol
CID 61492833
9-[[3-(3-imidazol-1-ylpropoxy)phenyl]methyl]-4-methyl-1-oxa-4,9-diazaspiro[5.5]undecane
CID 138386062
(3aR,5R,6R,7aS)-2-[(6-methoxy-2,3-dihydro-1H-inden-5-yl)methyl]-6-(pyrazin-2-ylamino)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol
CID 172671617
(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

Frequently Asked Questions

What is the IUPAC name of (3aR,5R,6R,7aS)-2-[[3-(3-imidazol-1-ylpropoxy)phenyl]methyl]-6-(pyrazin-2-ylamino)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol?
The IUPAC name of (3aR,5R,6R,7aS)-2-[[3-(3-imidazol-1-ylpropoxy)phenyl]methyl]-6-(pyrazin-2-ylamino)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol (CID 172666144) is (3aR,5R,6R,7aS)-2-[[3-(3-imidazol-1-ylpropoxy)phenyl]methyl]-6-(pyrazin-2-ylamino)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol.
What is the SMILES notation for (3aR,5R,6R,7aS)-2-[[3-(3-imidazol-1-ylpropoxy)phenyl]methyl]-6-(pyrazin-2-ylamino)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol?
The canonical SMILES for (3aR,5R,6R,7aS)-2-[[3-(3-imidazol-1-ylpropoxy)phenyl]methyl]-6-(pyrazin-2-ylamino)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol is O[C@@H]1C[C@H]2CN(Cc3cccc(OCCCn4ccnc4)c3)C[C@H]2C[C@H]1Nc1cnccn1.
What is the InChIKey of (3aR,5R,6R,7aS)-2-[[3-(3-imidazol-1-ylpropoxy)phenyl]methyl]-6-(pyrazin-2-ylamino)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol?
The InChIKey is ZVUFWEGDLAJPRS-CBJLPSGESA-N. The full InChI is InChI=1S/C25H32N6O2/c32-24-13-21-17-31(16-20(21)12-23(24)29-25-14-26-5-6-28-25)15-19-3-1-4-22(11-19)33-10-2-8-30-9-7-27-18-30/h1,3-7,9,11,14,18,20-21,23-24,32H,2,8,10,12-13,15-17H2,(H,28,29)/t20-,21+,23-,24-/m1/s1.
What are the key properties of (3aR,5R,6R,7aS)-2-[[3-(3-imidazol-1-ylpropoxy)phenyl]methyl]-6-(pyrazin-2-ylamino)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol?
(3aR,5R,6R,7aS)-2-[[3-(3-imidazol-1-ylpropoxy)phenyl]methyl]-6-(pyrazin-2-ylamino)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol has a molecular weight of 448.57 g/mol, XLogP of 2.83, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,5R,6R,7aS)-2-[[3-(3-imidazol-1-ylpropoxy)phenyl]methyl]-6-(pyrazin-2-ylamino)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol is sourced from PubChem (CID 172666144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).