(3aR,5R,6R,7aS)-2-[(1,5-dimethylpyrazol-4-yl)methyl]-6-imidazol-1-yl-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol

C17H25N5O — CID 172655703

IUPAC(3aR,5R,6R,7aS)-2-[(1,5-dimethylpyrazol-4-yl)methyl]-6-imidazol-1-yl-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol
SMILESCc1c(CN2C[C@H]3C[C@@H](n4ccnc4)[C@H](O)C[C@H]3C2)cnn1C
InChIInChI=1S/C17H25N5O/c1-12-15(7-19-20(12)2)10-21-8-13-5-16(22-4-3-18-11-22)17(23)6-14(13)9-21/h3-4,7,11,13-14,16-17,23H,5-6,8-10H2,1-2H3/t13-,14+,16-,17-/m1/s1
InChIKeyDPIOGLVEVOXKKY-YALNPMBYSA-N
MW315.42 g/mol
LogP1.37
Rot. Bonds3

About (3aR,5R,6R,7aS)-2-[(1,5-dimethylpyrazol-4-yl)methyl]-6-imidazol-1-yl-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol

(3aR,5R,6R,7aS)-2-[(1,5-dimethylpyrazol-4-yl)methyl]-6-imidazol-1-yl-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol (PubChem CID 172655703) has the molecular formula C17H25N5O and a molecular weight of 315.42 g/mol. Its IUPAC name is (3aR,5R,6R,7aS)-2-[(1,5-dimethylpyrazol-4-yl)methyl]-6-imidazol-1-yl-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol.

Molecular Properties

Compound Name(3aR,5R,6R,7aS)-2-[(1,5-dimethylpyrazol-4-yl)methyl]-6-imidazol-1-yl-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol
PubChem CID172655703
Molecular FormulaC17H25N5O
Molecular Weight315.42 g/mol
Exact Mass315.21
IUPAC Name(3aR,5R,6R,7aS)-2-[(1,5-dimethylpyrazol-4-yl)methyl]-6-imidazol-1-yl-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol
SMILESCc1c(CN2C[C@H]3C[C@@H](n4ccnc4)[C@H](O)C[C@H]3C2)cnn1C
InChIInChI=1S/C17H25N5O/c1-12-15(7-19-20(12)2)10-21-8-13-5-16(22-4-3-18-11-22)17(23)6-14(13)9-21/h3-4,7,11,13-14,16-17,23H,5-6,8-10H2,1-2H3/t13-,14+,16-,17-/m1/s1
InChIKeyDPIOGLVEVOXKKY-YALNPMBYSA-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 (3aR,5R,6R,7aS)-2-[(1,5-dimethylpyrazol-4-yl)methyl]-6-imidazol-1-yl-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 (3aR,5R,6R,7aS)-2-[(1,5-dimethylpyrazol-4-yl)methyl]-6-imidazol-1-yl-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol?
The IUPAC name of (3aR,5R,6R,7aS)-2-[(1,5-dimethylpyrazol-4-yl)methyl]-6-imidazol-1-yl-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol (CID 172655703) is (3aR,5R,6R,7aS)-2-[(1,5-dimethylpyrazol-4-yl)methyl]-6-imidazol-1-yl-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol.
What is the SMILES notation for (3aR,5R,6R,7aS)-2-[(1,5-dimethylpyrazol-4-yl)methyl]-6-imidazol-1-yl-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol?
The canonical SMILES for (3aR,5R,6R,7aS)-2-[(1,5-dimethylpyrazol-4-yl)methyl]-6-imidazol-1-yl-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol is Cc1c(CN2C[C@H]3C[C@@H](n4ccnc4)[C@H](O)C[C@H]3C2)cnn1C.
What is the InChIKey of (3aR,5R,6R,7aS)-2-[(1,5-dimethylpyrazol-4-yl)methyl]-6-imidazol-1-yl-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol?
The InChIKey is DPIOGLVEVOXKKY-YALNPMBYSA-N. The full InChI is InChI=1S/C17H25N5O/c1-12-15(7-19-20(12)2)10-21-8-13-5-16(22-4-3-18-11-22)17(23)6-14(13)9-21/h3-4,7,11,13-14,16-17,23H,5-6,8-10H2,1-2H3/t13-,14+,16-,17-/m1/s1.
What are the key properties of (3aR,5R,6R,7aS)-2-[(1,5-dimethylpyrazol-4-yl)methyl]-6-imidazol-1-yl-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol?
(3aR,5R,6R,7aS)-2-[(1,5-dimethylpyrazol-4-yl)methyl]-6-imidazol-1-yl-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 (3aR,5R,6R,7aS)-2-[(1,5-dimethylpyrazol-4-yl)methyl]-6-imidazol-1-yl-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol is sourced from PubChem (CID 172655703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).