(3aS,5S,6S,7aR)-2-(cyclopentylmethyl)-5-(cyclopropylmethoxy)-6-pyrazol-1-yl-1,3,3a,4,5,6,7,7a-octahydroisoindole

C21H33N3O — CID 154813122

IUPAC(3aS,5S,6S,7aR)-2-(cyclopentylmethyl)-5-(cyclopropylmethoxy)-6-pyrazol-1-yl-1,3,3a,4,5,6,7,7a-octahydroisoindole
SMILESc1cnn([C@H]2C[C@H]3CN(CC4CCCC4)C[C@H]3C[C@@H]2OCC2CC2)c1
InChIInChI=1S/C21H33N3O/c1-2-5-16(4-1)12-23-13-18-10-20(24-9-3-8-22-24)21(11-19(18)14-23)25-15-17-6-7-17/h3,8-9,16-21H,1-2,4-7,10-15H2/t18-,19+,20-,21-/m0/s1
InChIKeyWSBDFMSXWJZQTN-WOZUAGRISA-N
MW343.52 g/mol
LogP3.75
Rot. Bonds6

About (3aS,5S,6S,7aR)-2-(cyclopentylmethyl)-5-(cyclopropylmethoxy)-6-pyrazol-1-yl-1,3,3a,4,5,6,7,7a-octahydroisoindole

(3aS,5S,6S,7aR)-2-(cyclopentylmethyl)-5-(cyclopropylmethoxy)-6-pyrazol-1-yl-1,3,3a,4,5,6,7,7a-octahydroisoindole (PubChem CID 154813122) has the molecular formula C21H33N3O and a molecular weight of 343.52 g/mol. Its IUPAC name is (3aS,5S,6S,7aR)-2-(cyclopentylmethyl)-5-(cyclopropylmethoxy)-6-pyrazol-1-yl-1,3,3a,4,5,6,7,7a-octahydroisoindole.

Molecular Properties

Compound Name(3aS,5S,6S,7aR)-2-(cyclopentylmethyl)-5-(cyclopropylmethoxy)-6-pyrazol-1-yl-1,3,3a,4,5,6,7,7a-octahydroisoindole
PubChem CID154813122
Molecular FormulaC21H33N3O
Molecular Weight343.52 g/mol
Exact Mass343.26
IUPAC Name(3aS,5S,6S,7aR)-2-(cyclopentylmethyl)-5-(cyclopropylmethoxy)-6-pyrazol-1-yl-1,3,3a,4,5,6,7,7a-octahydroisoindole
SMILESc1cnn([C@H]2C[C@H]3CN(CC4CCCC4)C[C@H]3C[C@@H]2OCC2CC2)c1
InChIInChI=1S/C21H33N3O/c1-2-5-16(4-1)12-23-13-18-10-20(24-9-3-8-22-24)21(11-19(18)14-23)25-15-17-6-7-17/h3,8-9,16-21H,1-2,4-7,10-15H2/t18-,19+,20-,21-/m0/s1
InChIKeyWSBDFMSXWJZQTN-WOZUAGRISA-N
XLogP3.75
TPSA30.29 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.52
LogP ≤ 53.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (3aS,5S,6S,7aR)-2-(cyclopentylmethyl)-5-(cyclopropylmethoxy)-6-pyrazol-1-yl-1,3,3a,4,5,6,7,7a-octahydroisoindole with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3aS,5S,6S,7aR)-2-(cyclopentylmethyl)-5-(cyclopropylmethoxy)-6-pyrazol-1-yl-1,3,3a,4,5,6,7,7a-octahydroisoindole?
The IUPAC name of (3aS,5S,6S,7aR)-2-(cyclopentylmethyl)-5-(cyclopropylmethoxy)-6-pyrazol-1-yl-1,3,3a,4,5,6,7,7a-octahydroisoindole (CID 154813122) is (3aS,5S,6S,7aR)-2-(cyclopentylmethyl)-5-(cyclopropylmethoxy)-6-pyrazol-1-yl-1,3,3a,4,5,6,7,7a-octahydroisoindole.
What is the SMILES notation for (3aS,5S,6S,7aR)-2-(cyclopentylmethyl)-5-(cyclopropylmethoxy)-6-pyrazol-1-yl-1,3,3a,4,5,6,7,7a-octahydroisoindole?
The canonical SMILES for (3aS,5S,6S,7aR)-2-(cyclopentylmethyl)-5-(cyclopropylmethoxy)-6-pyrazol-1-yl-1,3,3a,4,5,6,7,7a-octahydroisoindole is c1cnn([C@H]2C[C@H]3CN(CC4CCCC4)C[C@H]3C[C@@H]2OCC2CC2)c1.
What is the InChIKey of (3aS,5S,6S,7aR)-2-(cyclopentylmethyl)-5-(cyclopropylmethoxy)-6-pyrazol-1-yl-1,3,3a,4,5,6,7,7a-octahydroisoindole?
The InChIKey is WSBDFMSXWJZQTN-WOZUAGRISA-N. The full InChI is InChI=1S/C21H33N3O/c1-2-5-16(4-1)12-23-13-18-10-20(24-9-3-8-22-24)21(11-19(18)14-23)25-15-17-6-7-17/h3,8-9,16-21H,1-2,4-7,10-15H2/t18-,19+,20-,21-/m0/s1.
What are the key properties of (3aS,5S,6S,7aR)-2-(cyclopentylmethyl)-5-(cyclopropylmethoxy)-6-pyrazol-1-yl-1,3,3a,4,5,6,7,7a-octahydroisoindole?
(3aS,5S,6S,7aR)-2-(cyclopentylmethyl)-5-(cyclopropylmethoxy)-6-pyrazol-1-yl-1,3,3a,4,5,6,7,7a-octahydroisoindole has a molecular weight of 343.52 g/mol, XLogP of 3.75, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,5S,6S,7aR)-2-(cyclopentylmethyl)-5-(cyclopropylmethoxy)-6-pyrazol-1-yl-1,3,3a,4,5,6,7,7a-octahydroisoindole is sourced from PubChem (CID 154813122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).