(3aS,5S,6S,7aR)-6-(4-methylpyrazol-1-yl)-2-(pyrimidin-5-ylmethyl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol

C17H23N5O — CID 154812989

IUPAC(3aS,5S,6S,7aR)-6-(4-methylpyrazol-1-yl)-2-(pyrimidin-5-ylmethyl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol
SMILESCc1cnn([C@H]2C[C@H]3CN(Cc4cncnc4)C[C@H]3C[C@@H]2O)c1
InChIInChI=1S/C17H23N5O/c1-12-4-20-22(7-12)16-2-14-9-21(10-15(14)3-17(16)23)8-13-5-18-11-19-6-13/h4-7,11,14-17,23H,2-3,8-10H2,1H3/t14-,15+,16-,17-/m0/s1
InChIKeyHFALPHHQFIQGRY-YVSFHVDLSA-N
MW313.40 g/mol
LogP1.43
Rot. Bonds3

About (3aS,5S,6S,7aR)-6-(4-methylpyrazol-1-yl)-2-(pyrimidin-5-ylmethyl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol

(3aS,5S,6S,7aR)-6-(4-methylpyrazol-1-yl)-2-(pyrimidin-5-ylmethyl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol (PubChem CID 154812989) has the molecular formula C17H23N5O and a molecular weight of 313.40 g/mol. Its IUPAC name is (3aS,5S,6S,7aR)-6-(4-methylpyrazol-1-yl)-2-(pyrimidin-5-ylmethyl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol.

Molecular Properties

Compound Name(3aS,5S,6S,7aR)-6-(4-methylpyrazol-1-yl)-2-(pyrimidin-5-ylmethyl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol
PubChem CID154812989
Molecular FormulaC17H23N5O
Molecular Weight313.40 g/mol
Exact Mass313.19
IUPAC Name(3aS,5S,6S,7aR)-6-(4-methylpyrazol-1-yl)-2-(pyrimidin-5-ylmethyl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol
SMILESCc1cnn([C@H]2C[C@H]3CN(Cc4cncnc4)C[C@H]3C[C@@H]2O)c1
InChIInChI=1S/C17H23N5O/c1-12-4-20-22(7-12)16-2-14-9-21(10-15(14)3-17(16)23)8-13-5-18-11-19-6-13/h4-7,11,14-17,23H,2-3,8-10H2,1H3/t14-,15+,16-,17-/m0/s1
InChIKeyHFALPHHQFIQGRY-YVSFHVDLSA-N
XLogP1.43
TPSA67.07 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.40
LogP ≤ 51.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (3aS,5S,6S,7aR)-6-(4-methylpyrazol-1-yl)-2-(pyrimidin-5-ylmethyl)-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-(4-methylpyrazol-1-yl)-2-(pyrimidin-5-ylmethyl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol?
The IUPAC name of (3aS,5S,6S,7aR)-6-(4-methylpyrazol-1-yl)-2-(pyrimidin-5-ylmethyl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol (CID 154812989) is (3aS,5S,6S,7aR)-6-(4-methylpyrazol-1-yl)-2-(pyrimidin-5-ylmethyl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol.
What is the SMILES notation for (3aS,5S,6S,7aR)-6-(4-methylpyrazol-1-yl)-2-(pyrimidin-5-ylmethyl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol?
The canonical SMILES for (3aS,5S,6S,7aR)-6-(4-methylpyrazol-1-yl)-2-(pyrimidin-5-ylmethyl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol is Cc1cnn([C@H]2C[C@H]3CN(Cc4cncnc4)C[C@H]3C[C@@H]2O)c1.
What is the InChIKey of (3aS,5S,6S,7aR)-6-(4-methylpyrazol-1-yl)-2-(pyrimidin-5-ylmethyl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol?
The InChIKey is HFALPHHQFIQGRY-YVSFHVDLSA-N. The full InChI is InChI=1S/C17H23N5O/c1-12-4-20-22(7-12)16-2-14-9-21(10-15(14)3-17(16)23)8-13-5-18-11-19-6-13/h4-7,11,14-17,23H,2-3,8-10H2,1H3/t14-,15+,16-,17-/m0/s1.
What are the key properties of (3aS,5S,6S,7aR)-6-(4-methylpyrazol-1-yl)-2-(pyrimidin-5-ylmethyl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol?
(3aS,5S,6S,7aR)-6-(4-methylpyrazol-1-yl)-2-(pyrimidin-5-ylmethyl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol has a molecular weight of 313.40 g/mol, XLogP of 1.43, 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-(4-methylpyrazol-1-yl)-2-(pyrimidin-5-ylmethyl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol is sourced from PubChem (CID 154812989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).