(3aR,5R,6R,7aS)-2-(6,7-dihydro-5H-cyclopenta[b]pyridin-2-yl)-6-pyrazol-1-yl-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol

C19H24N4O — CID 175645423

IUPAC(3aR,5R,6R,7aS)-2-(6,7-dihydro-5H-cyclopenta[b]pyridin-2-yl)-6-pyrazol-1-yl-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol
SMILESO[C@@H]1C[C@H]2CN(c3ccc4c(n3)CCC4)C[C@H]2C[C@H]1n1cccn1
InChIInChI=1S/C19H24N4O/c24-18-10-15-12-22(19-6-5-13-3-1-4-16(13)21-19)11-14(15)9-17(18)23-8-2-7-20-23/h2,5-8,14-15,17-18,24H,1,3-4,9-12H2/t14-,15+,17-,18-/m1/s1
InChIKeySUFHKMIXELQGDL-CYGHRXIMSA-N
MW324.43 g/mol
LogP2.22
Rot. Bonds2

About (3aR,5R,6R,7aS)-2-(6,7-dihydro-5H-cyclopenta[b]pyridin-2-yl)-6-pyrazol-1-yl-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol

(3aR,5R,6R,7aS)-2-(6,7-dihydro-5H-cyclopenta[b]pyridin-2-yl)-6-pyrazol-1-yl-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol (PubChem CID 175645423) has the molecular formula C19H24N4O and a molecular weight of 324.43 g/mol. Its IUPAC name is (3aR,5R,6R,7aS)-2-(6,7-dihydro-5H-cyclopenta[b]pyridin-2-yl)-6-pyrazol-1-yl-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol.

Molecular Properties

Compound Name(3aR,5R,6R,7aS)-2-(6,7-dihydro-5H-cyclopenta[b]pyridin-2-yl)-6-pyrazol-1-yl-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol
PubChem CID175645423
Molecular FormulaC19H24N4O
Molecular Weight324.43 g/mol
Exact Mass324.20
IUPAC Name(3aR,5R,6R,7aS)-2-(6,7-dihydro-5H-cyclopenta[b]pyridin-2-yl)-6-pyrazol-1-yl-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol
SMILESO[C@@H]1C[C@H]2CN(c3ccc4c(n3)CCC4)C[C@H]2C[C@H]1n1cccn1
InChIInChI=1S/C19H24N4O/c24-18-10-15-12-22(19-6-5-13-3-1-4-16(13)21-19)11-14(15)9-17(18)23-8-2-7-20-23/h2,5-8,14-15,17-18,24H,1,3-4,9-12H2/t14-,15+,17-,18-/m1/s1
InChIKeySUFHKMIXELQGDL-CYGHRXIMSA-N
XLogP2.22
TPSA54.18 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.43
LogP ≤ 52.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (3aR,5R,6R,7aS)-2-(6,7-dihydro-5H-cyclopenta[b]pyridin-2-yl)-6-pyrazol-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-(6,7-dihydro-5H-cyclopenta[b]pyridin-2-yl)-6-pyrazol-1-yl-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol?
The IUPAC name of (3aR,5R,6R,7aS)-2-(6,7-dihydro-5H-cyclopenta[b]pyridin-2-yl)-6-pyrazol-1-yl-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol (CID 175645423) is (3aR,5R,6R,7aS)-2-(6,7-dihydro-5H-cyclopenta[b]pyridin-2-yl)-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-(6,7-dihydro-5H-cyclopenta[b]pyridin-2-yl)-6-pyrazol-1-yl-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol?
The canonical SMILES for (3aR,5R,6R,7aS)-2-(6,7-dihydro-5H-cyclopenta[b]pyridin-2-yl)-6-pyrazol-1-yl-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol is O[C@@H]1C[C@H]2CN(c3ccc4c(n3)CCC4)C[C@H]2C[C@H]1n1cccn1.
What is the InChIKey of (3aR,5R,6R,7aS)-2-(6,7-dihydro-5H-cyclopenta[b]pyridin-2-yl)-6-pyrazol-1-yl-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol?
The InChIKey is SUFHKMIXELQGDL-CYGHRXIMSA-N. The full InChI is InChI=1S/C19H24N4O/c24-18-10-15-12-22(19-6-5-13-3-1-4-16(13)21-19)11-14(15)9-17(18)23-8-2-7-20-23/h2,5-8,14-15,17-18,24H,1,3-4,9-12H2/t14-,15+,17-,18-/m1/s1.
What are the key properties of (3aR,5R,6R,7aS)-2-(6,7-dihydro-5H-cyclopenta[b]pyridin-2-yl)-6-pyrazol-1-yl-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol?
(3aR,5R,6R,7aS)-2-(6,7-dihydro-5H-cyclopenta[b]pyridin-2-yl)-6-pyrazol-1-yl-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol has a molecular weight of 324.43 g/mol, XLogP of 2.22, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,5R,6R,7aS)-2-(6,7-dihydro-5H-cyclopenta[b]pyridin-2-yl)-6-pyrazol-1-yl-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol is sourced from PubChem (CID 175645423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).