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

C21H30N4O2 — CID 172673912

IUPAC(3aR,5R,6R,7aS)-2-[(3-cyclohexyl-1,2-oxazol-5-yl)methyl]-6-pyrazol-1-yl-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol
SMILESO[C@@H]1C[C@H]2CN(Cc3cc(C4CCCCC4)no3)C[C@H]2C[C@H]1n1cccn1
InChIInChI=1S/C21H30N4O2/c26-21-10-17-13-24(12-16(17)9-20(21)25-8-4-7-22-25)14-18-11-19(23-27-18)15-5-2-1-3-6-15/h4,7-8,11,15-17,20-21,26H,1-3,5-6,9-10,12-14H2/t16-,17+,20-,21-/m1/s1
InChIKeyYFPLBUKYHDAXNC-HRQSHJORSA-N
MW370.50 g/mol
LogP3.36
Rot. Bonds4

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

(3aR,5R,6R,7aS)-2-[(3-cyclohexyl-1,2-oxazol-5-yl)methyl]-6-pyrazol-1-yl-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol (PubChem CID 172673912) has the molecular formula C21H30N4O2 and a molecular weight of 370.50 g/mol. Its IUPAC name is (3aR,5R,6R,7aS)-2-[(3-cyclohexyl-1,2-oxazol-5-yl)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-cyclohexyl-1,2-oxazol-5-yl)methyl]-6-pyrazol-1-yl-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol
PubChem CID172673912
Molecular FormulaC21H30N4O2
Molecular Weight370.50 g/mol
Exact Mass370.24
IUPAC Name(3aR,5R,6R,7aS)-2-[(3-cyclohexyl-1,2-oxazol-5-yl)methyl]-6-pyrazol-1-yl-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol
SMILESO[C@@H]1C[C@H]2CN(Cc3cc(C4CCCCC4)no3)C[C@H]2C[C@H]1n1cccn1
InChIInChI=1S/C21H30N4O2/c26-21-10-17-13-24(12-16(17)9-20(21)25-8-4-7-22-25)14-18-11-19(23-27-18)15-5-2-1-3-6-15/h4,7-8,11,15-17,20-21,26H,1-3,5-6,9-10,12-14H2/t16-,17+,20-,21-/m1/s1
InChIKeyYFPLBUKYHDAXNC-HRQSHJORSA-N
XLogP3.36
TPSA67.32 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.50
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (3aR,5R,6R,7aS)-2-[(3-cyclohexyl-1,2-oxazol-5-yl)methyl]-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-[(3-cyclohexyl-1,2-oxazol-5-yl)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-cyclohexyl-1,2-oxazol-5-yl)methyl]-6-pyrazol-1-yl-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol (CID 172673912) is (3aR,5R,6R,7aS)-2-[(3-cyclohexyl-1,2-oxazol-5-yl)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-cyclohexyl-1,2-oxazol-5-yl)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-cyclohexyl-1,2-oxazol-5-yl)methyl]-6-pyrazol-1-yl-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol is O[C@@H]1C[C@H]2CN(Cc3cc(C4CCCCC4)no3)C[C@H]2C[C@H]1n1cccn1.
What is the InChIKey of (3aR,5R,6R,7aS)-2-[(3-cyclohexyl-1,2-oxazol-5-yl)methyl]-6-pyrazol-1-yl-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol?
The InChIKey is YFPLBUKYHDAXNC-HRQSHJORSA-N. The full InChI is InChI=1S/C21H30N4O2/c26-21-10-17-13-24(12-16(17)9-20(21)25-8-4-7-22-25)14-18-11-19(23-27-18)15-5-2-1-3-6-15/h4,7-8,11,15-17,20-21,26H,1-3,5-6,9-10,12-14H2/t16-,17+,20-,21-/m1/s1.
What are the key properties of (3aR,5R,6R,7aS)-2-[(3-cyclohexyl-1,2-oxazol-5-yl)methyl]-6-pyrazol-1-yl-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol?
(3aR,5R,6R,7aS)-2-[(3-cyclohexyl-1,2-oxazol-5-yl)methyl]-6-pyrazol-1-yl-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol has a molecular weight of 370.50 g/mol, XLogP of 3.36, 4 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-[(3-cyclohexyl-1,2-oxazol-5-yl)methyl]-6-pyrazol-1-yl-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol is sourced from PubChem (CID 172673912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).