(3aS,5S,6S,7aR)-6-(2-methylimidazol-1-yl)-2-[(2-methylpyrazol-3-yl)methyl]-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol

C17H25N5O — CID 171155911

IUPAC(3aS,5S,6S,7aR)-6-(2-methylimidazol-1-yl)-2-[(2-methylpyrazol-3-yl)methyl]-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol
SMILESCc1nccn1[C@H]1C[C@H]2CN(Cc3ccnn3C)C[C@H]2C[C@@H]1O
InChIInChI=1S/C17H25N5O/c1-12-18-5-6-22(12)16-7-13-9-21(10-14(13)8-17(16)23)11-15-3-4-19-20(15)2/h3-6,13-14,16-17,23H,7-11H2,1-2H3/t13-,14+,16-,17-/m0/s1
InChIKeyJYDKNLKKNSHLEC-FSDCSDTHSA-N
MW315.42 g/mol
LogP1.37
Rot. Bonds3

About (3aS,5S,6S,7aR)-6-(2-methylimidazol-1-yl)-2-[(2-methylpyrazol-3-yl)methyl]-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol

(3aS,5S,6S,7aR)-6-(2-methylimidazol-1-yl)-2-[(2-methylpyrazol-3-yl)methyl]-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol (PubChem CID 171155911) has the molecular formula C17H25N5O and a molecular weight of 315.42 g/mol. Its IUPAC name is (3aS,5S,6S,7aR)-6-(2-methylimidazol-1-yl)-2-[(2-methylpyrazol-3-yl)methyl]-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol.

Molecular Properties

Compound Name(3aS,5S,6S,7aR)-6-(2-methylimidazol-1-yl)-2-[(2-methylpyrazol-3-yl)methyl]-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol
PubChem CID171155911
Molecular FormulaC17H25N5O
Molecular Weight315.42 g/mol
Exact Mass315.21
IUPAC Name(3aS,5S,6S,7aR)-6-(2-methylimidazol-1-yl)-2-[(2-methylpyrazol-3-yl)methyl]-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol
SMILESCc1nccn1[C@H]1C[C@H]2CN(Cc3ccnn3C)C[C@H]2C[C@@H]1O
InChIInChI=1S/C17H25N5O/c1-12-18-5-6-22(12)16-7-13-9-21(10-14(13)8-17(16)23)11-15-3-4-19-20(15)2/h3-6,13-14,16-17,23H,7-11H2,1-2H3/t13-,14+,16-,17-/m0/s1
InChIKeyJYDKNLKKNSHLEC-FSDCSDTHSA-N
XLogP1.37
TPSA59.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.42
LogP ≤ 51.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (3aS,5S,6S,7aR)-6-(2-methylimidazol-1-yl)-2-[(2-methylpyrazol-3-yl)methyl]-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3aS,5S,6S,7aR)-6-(2-methylimidazol-1-yl)-2-[(2-methylpyrazol-3-yl)methyl]-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol?
The IUPAC name of (3aS,5S,6S,7aR)-6-(2-methylimidazol-1-yl)-2-[(2-methylpyrazol-3-yl)methyl]-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol (CID 171155911) is (3aS,5S,6S,7aR)-6-(2-methylimidazol-1-yl)-2-[(2-methylpyrazol-3-yl)methyl]-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol.
What is the SMILES notation for (3aS,5S,6S,7aR)-6-(2-methylimidazol-1-yl)-2-[(2-methylpyrazol-3-yl)methyl]-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol?
The canonical SMILES for (3aS,5S,6S,7aR)-6-(2-methylimidazol-1-yl)-2-[(2-methylpyrazol-3-yl)methyl]-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol is Cc1nccn1[C@H]1C[C@H]2CN(Cc3ccnn3C)C[C@H]2C[C@@H]1O.
What is the InChIKey of (3aS,5S,6S,7aR)-6-(2-methylimidazol-1-yl)-2-[(2-methylpyrazol-3-yl)methyl]-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol?
The InChIKey is JYDKNLKKNSHLEC-FSDCSDTHSA-N. The full InChI is InChI=1S/C17H25N5O/c1-12-18-5-6-22(12)16-7-13-9-21(10-14(13)8-17(16)23)11-15-3-4-19-20(15)2/h3-6,13-14,16-17,23H,7-11H2,1-2H3/t13-,14+,16-,17-/m0/s1.
What are the key properties of (3aS,5S,6S,7aR)-6-(2-methylimidazol-1-yl)-2-[(2-methylpyrazol-3-yl)methyl]-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol?
(3aS,5S,6S,7aR)-6-(2-methylimidazol-1-yl)-2-[(2-methylpyrazol-3-yl)methyl]-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol has a molecular weight of 315.42 g/mol, XLogP of 1.37, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,5S,6S,7aR)-6-(2-methylimidazol-1-yl)-2-[(2-methylpyrazol-3-yl)methyl]-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol is sourced from PubChem (CID 171155911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).