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

C20H31N3O — CID 154813065

IUPAC(3aS,5S,6S,7aR)-2-cyclopentyl-5-(cyclopropylmethoxy)-6-pyrazol-1-yl-1,3,3a,4,5,6,7,7a-octahydroisoindole
SMILESc1cnn([C@H]2C[C@H]3CN(C4CCCC4)C[C@H]3C[C@@H]2OCC2CC2)c1
InChIInChI=1S/C20H31N3O/c1-2-5-18(4-1)22-12-16-10-19(23-9-3-8-21-23)20(11-17(16)13-22)24-14-15-6-7-15/h3,8-9,15-20H,1-2,4-7,10-14H2/t16-,17+,19-,20-/m0/s1
InChIKeyGXFXLKUPGISSLR-HNJRGHQBSA-N
MW329.49 g/mol
LogP3.50
Rot. Bonds5

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

(3aS,5S,6S,7aR)-2-cyclopentyl-5-(cyclopropylmethoxy)-6-pyrazol-1-yl-1,3,3a,4,5,6,7,7a-octahydroisoindole (PubChem CID 154813065) has the molecular formula C20H31N3O and a molecular weight of 329.49 g/mol. Its IUPAC name is (3aS,5S,6S,7aR)-2-cyclopentyl-5-(cyclopropylmethoxy)-6-pyrazol-1-yl-1,3,3a,4,5,6,7,7a-octahydroisoindole.

Molecular Properties

Compound Name(3aS,5S,6S,7aR)-2-cyclopentyl-5-(cyclopropylmethoxy)-6-pyrazol-1-yl-1,3,3a,4,5,6,7,7a-octahydroisoindole
PubChem CID154813065
Molecular FormulaC20H31N3O
Molecular Weight329.49 g/mol
Exact Mass329.25
IUPAC Name(3aS,5S,6S,7aR)-2-cyclopentyl-5-(cyclopropylmethoxy)-6-pyrazol-1-yl-1,3,3a,4,5,6,7,7a-octahydroisoindole
SMILESc1cnn([C@H]2C[C@H]3CN(C4CCCC4)C[C@H]3C[C@@H]2OCC2CC2)c1
InChIInChI=1S/C20H31N3O/c1-2-5-18(4-1)22-12-16-10-19(23-9-3-8-21-23)20(11-17(16)13-22)24-14-15-6-7-15/h3,8-9,15-20H,1-2,4-7,10-14H2/t16-,17+,19-,20-/m0/s1
InChIKeyGXFXLKUPGISSLR-HNJRGHQBSA-N
XLogP3.50
TPSA30.29 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.49
LogP ≤ 53.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (3aS,5S,6S,7aR)-2-cyclopentyl-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-cyclopentyl-5-(cyclopropylmethoxy)-6-pyrazol-1-yl-1,3,3a,4,5,6,7,7a-octahydroisoindole?
The IUPAC name of (3aS,5S,6S,7aR)-2-cyclopentyl-5-(cyclopropylmethoxy)-6-pyrazol-1-yl-1,3,3a,4,5,6,7,7a-octahydroisoindole (CID 154813065) is (3aS,5S,6S,7aR)-2-cyclopentyl-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-cyclopentyl-5-(cyclopropylmethoxy)-6-pyrazol-1-yl-1,3,3a,4,5,6,7,7a-octahydroisoindole?
The canonical SMILES for (3aS,5S,6S,7aR)-2-cyclopentyl-5-(cyclopropylmethoxy)-6-pyrazol-1-yl-1,3,3a,4,5,6,7,7a-octahydroisoindole is c1cnn([C@H]2C[C@H]3CN(C4CCCC4)C[C@H]3C[C@@H]2OCC2CC2)c1.
What is the InChIKey of (3aS,5S,6S,7aR)-2-cyclopentyl-5-(cyclopropylmethoxy)-6-pyrazol-1-yl-1,3,3a,4,5,6,7,7a-octahydroisoindole?
The InChIKey is GXFXLKUPGISSLR-HNJRGHQBSA-N. The full InChI is InChI=1S/C20H31N3O/c1-2-5-18(4-1)22-12-16-10-19(23-9-3-8-21-23)20(11-17(16)13-22)24-14-15-6-7-15/h3,8-9,15-20H,1-2,4-7,10-14H2/t16-,17+,19-,20-/m0/s1.
What are the key properties of (3aS,5S,6S,7aR)-2-cyclopentyl-5-(cyclopropylmethoxy)-6-pyrazol-1-yl-1,3,3a,4,5,6,7,7a-octahydroisoindole?
(3aS,5S,6S,7aR)-2-cyclopentyl-5-(cyclopropylmethoxy)-6-pyrazol-1-yl-1,3,3a,4,5,6,7,7a-octahydroisoindole has a molecular weight of 329.49 g/mol, XLogP of 3.50, 5 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-cyclopentyl-5-(cyclopropylmethoxy)-6-pyrazol-1-yl-1,3,3a,4,5,6,7,7a-octahydroisoindole is sourced from PubChem (CID 154813065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).