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

C21H34N4O — CID 154813063

IUPAC(3aS,5S,6S,7aR)-5-(cyclopropylmethoxy)-2-(1-methylpiperidin-4-yl)-6-pyrazol-1-yl-1,3,3a,4,5,6,7,7a-octahydroisoindole
SMILESCN1CCC(N2C[C@H]3C[C@H](OCC4CC4)[C@@H](n4cccn4)C[C@H]3C2)CC1
InChIInChI=1S/C21H34N4O/c1-23-9-5-19(6-10-23)24-13-17-11-20(25-8-2-7-22-25)21(12-18(17)14-24)26-15-16-3-4-16/h2,7-8,16-21H,3-6,9-15H2,1H3/t17-,18+,20-,21-/m0/s1
InChIKeyWXWKCRCUYSFSNO-YHELAOLJSA-N
MW358.53 g/mol
LogP2.66
Rot. Bonds5

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

(3aS,5S,6S,7aR)-5-(cyclopropylmethoxy)-2-(1-methylpiperidin-4-yl)-6-pyrazol-1-yl-1,3,3a,4,5,6,7,7a-octahydroisoindole (PubChem CID 154813063) has the molecular formula C21H34N4O and a molecular weight of 358.53 g/mol. Its IUPAC name is (3aS,5S,6S,7aR)-5-(cyclopropylmethoxy)-2-(1-methylpiperidin-4-yl)-6-pyrazol-1-yl-1,3,3a,4,5,6,7,7a-octahydroisoindole.

Molecular Properties

Compound Name(3aS,5S,6S,7aR)-5-(cyclopropylmethoxy)-2-(1-methylpiperidin-4-yl)-6-pyrazol-1-yl-1,3,3a,4,5,6,7,7a-octahydroisoindole
PubChem CID154813063
Molecular FormulaC21H34N4O
Molecular Weight358.53 g/mol
Exact Mass358.27
IUPAC Name(3aS,5S,6S,7aR)-5-(cyclopropylmethoxy)-2-(1-methylpiperidin-4-yl)-6-pyrazol-1-yl-1,3,3a,4,5,6,7,7a-octahydroisoindole
SMILESCN1CCC(N2C[C@H]3C[C@H](OCC4CC4)[C@@H](n4cccn4)C[C@H]3C2)CC1
InChIInChI=1S/C21H34N4O/c1-23-9-5-19(6-10-23)24-13-17-11-20(25-8-2-7-22-25)21(12-18(17)14-24)26-15-16-3-4-16/h2,7-8,16-21H,3-6,9-15H2,1H3/t17-,18+,20-,21-/m0/s1
InChIKeyWXWKCRCUYSFSNO-YHELAOLJSA-N
XLogP2.66
TPSA33.53 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.53
LogP ≤ 52.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (3aS,5S,6S,7aR)-5-(cyclopropylmethoxy)-2-(1-methylpiperidin-4-yl)-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)-5-(cyclopropylmethoxy)-2-(1-methylpiperidin-4-yl)-6-pyrazol-1-yl-1,3,3a,4,5,6,7,7a-octahydroisoindole?
The IUPAC name of (3aS,5S,6S,7aR)-5-(cyclopropylmethoxy)-2-(1-methylpiperidin-4-yl)-6-pyrazol-1-yl-1,3,3a,4,5,6,7,7a-octahydroisoindole (CID 154813063) is (3aS,5S,6S,7aR)-5-(cyclopropylmethoxy)-2-(1-methylpiperidin-4-yl)-6-pyrazol-1-yl-1,3,3a,4,5,6,7,7a-octahydroisoindole.
What is the SMILES notation for (3aS,5S,6S,7aR)-5-(cyclopropylmethoxy)-2-(1-methylpiperidin-4-yl)-6-pyrazol-1-yl-1,3,3a,4,5,6,7,7a-octahydroisoindole?
The canonical SMILES for (3aS,5S,6S,7aR)-5-(cyclopropylmethoxy)-2-(1-methylpiperidin-4-yl)-6-pyrazol-1-yl-1,3,3a,4,5,6,7,7a-octahydroisoindole is CN1CCC(N2C[C@H]3C[C@H](OCC4CC4)[C@@H](n4cccn4)C[C@H]3C2)CC1.
What is the InChIKey of (3aS,5S,6S,7aR)-5-(cyclopropylmethoxy)-2-(1-methylpiperidin-4-yl)-6-pyrazol-1-yl-1,3,3a,4,5,6,7,7a-octahydroisoindole?
The InChIKey is WXWKCRCUYSFSNO-YHELAOLJSA-N. The full InChI is InChI=1S/C21H34N4O/c1-23-9-5-19(6-10-23)24-13-17-11-20(25-8-2-7-22-25)21(12-18(17)14-24)26-15-16-3-4-16/h2,7-8,16-21H,3-6,9-15H2,1H3/t17-,18+,20-,21-/m0/s1.
What are the key properties of (3aS,5S,6S,7aR)-5-(cyclopropylmethoxy)-2-(1-methylpiperidin-4-yl)-6-pyrazol-1-yl-1,3,3a,4,5,6,7,7a-octahydroisoindole?
(3aS,5S,6S,7aR)-5-(cyclopropylmethoxy)-2-(1-methylpiperidin-4-yl)-6-pyrazol-1-yl-1,3,3a,4,5,6,7,7a-octahydroisoindole has a molecular weight of 358.53 g/mol, XLogP of 2.66, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,5S,6S,7aR)-5-(cyclopropylmethoxy)-2-(1-methylpiperidin-4-yl)-6-pyrazol-1-yl-1,3,3a,4,5,6,7,7a-octahydroisoindole is sourced from PubChem (CID 154813063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).