(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

C24H31N5O2 — CID 172671919

IUPAC(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
SMILESO[C@@H]1C[C@H]2CN(Cc3cccc(OCCCn4ccnc4)c3)C[C@H]2C[C@H]1n1cccn1
InChIInChI=1S/C24H31N5O2/c30-24-14-21-17-28(16-20(21)13-23(24)29-9-2-6-26-29)15-19-4-1-5-22(12-19)31-11-3-8-27-10-7-25-18-27/h1-2,4-7,9-10,12,18,20-21,23-24,30H,3,8,11,13-17H2/t20-,21+,23-,24-/m1/s1
InChIKeyHRFDMYNTRMLPGS-CBJLPSGESA-N
MW421.55 g/mol
LogP2.99
Rot. Bonds8

About (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

(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 (PubChem CID 172671919) has the molecular formula C24H31N5O2 and a molecular weight of 421.55 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID172671919
Molecular FormulaC24H31N5O2
Molecular Weight421.55 g/mol
Exact Mass421.25
IUPAC Name(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
SMILESO[C@@H]1C[C@H]2CN(Cc3cccc(OCCCn4ccnc4)c3)C[C@H]2C[C@H]1n1cccn1
InChIInChI=1S/C24H31N5O2/c30-24-14-21-17-28(16-20(21)13-23(24)29-9-2-6-26-29)15-19-4-1-5-22(12-19)31-11-3-8-27-10-7-25-18-27/h1-2,4-7,9-10,12,18,20-21,23-24,30H,3,8,11,13-17H2/t20-,21+,23-,24-/m1/s1
InChIKeyHRFDMYNTRMLPGS-CBJLPSGESA-N
XLogP2.99
TPSA68.34 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.55
LogP ≤ 52.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

(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
(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
(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
(3aS,5S,6S,7aR)-2-[(3-methoxyphenyl)methyl]-6-(2-methylimidazol-1-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol
CID 171155925
9-[[3-(3-imidazol-1-ylpropoxy)phenyl]methyl]-4-methyl-1-oxa-4,9-diazaspiro[5.5]undecan-3-one
CID 138381264
(1R)-1-[3-(3-imidazol-1-ylpropoxy)phenyl]ethanol
CID 63365749
(3aR,5R,6R,7aS)-2-[(4-phenoxyphenyl)methyl]-6-(1,2,4-triazol-1-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol
CID 172666057
3-imidazol-1-yl-N-[(3-pentoxyphenyl)methyl]propan-1-amine
CID 54848865

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is O[C@@H]1C[C@H]2CN(Cc3cccc(OCCCn4ccnc4)c3)C[C@H]2C[C@H]1n1cccn1.
What is the InChIKey of (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?
The InChIKey is HRFDMYNTRMLPGS-CBJLPSGESA-N. The full InChI is InChI=1S/C24H31N5O2/c30-24-14-21-17-28(16-20(21)13-23(24)29-9-2-6-26-29)15-19-4-1-5-22(12-19)31-11-3-8-27-10-7-25-18-27/h1-2,4-7,9-10,12,18,20-21,23-24,30H,3,8,11,13-17H2/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-pyrazol-1-yl-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol?
(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 has a molecular weight of 421.55 g/mol, XLogP of 2.99, 8 rotatable bonds, 1 hydrogen bond donors, and 7 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-pyrazol-1-yl-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol is sourced from PubChem (CID 172671919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).