(3aS,7aR)-4-[4-[2-(2-methylpyrrolidin-1-yl)ethyl]phenyl]-1,2,3,3a,5,6,7,7a-octahydroisoindol-4-ol

C21H32N2O — CID 69119012

IUPAC(3aS,7aR)-4-[4-[2-(2-methylpyrrolidin-1-yl)ethyl]phenyl]-1,2,3,3a,5,6,7,7a-octahydroisoindol-4-ol
SMILESCC1CCCN1CCc1ccc(C2(O)CCC[C@H]3CNC[C@H]32)cc1
InChIInChI=1S/C21H32N2O/c1-16-4-3-12-23(16)13-10-17-6-8-19(9-7-17)21(24)11-2-5-18-14-22-15-20(18)21/h6-9,16,18,20,22,24H,2-5,10-15H2,1H3/t16?,18-,20+,21?/m0/s1
InChIKeyMQYDKVQXLFZNON-ONCWYMQZSA-N
MW328.50 g/mol
LogP2.92
Rot. Bonds4

About (3aS,7aR)-4-[4-[2-(2-methylpyrrolidin-1-yl)ethyl]phenyl]-1,2,3,3a,5,6,7,7a-octahydroisoindol-4-ol

(3aS,7aR)-4-[4-[2-(2-methylpyrrolidin-1-yl)ethyl]phenyl]-1,2,3,3a,5,6,7,7a-octahydroisoindol-4-ol (PubChem CID 69119012) has the molecular formula C21H32N2O and a molecular weight of 328.50 g/mol. Its IUPAC name is (3aS,7aR)-4-[4-[2-(2-methylpyrrolidin-1-yl)ethyl]phenyl]-1,2,3,3a,5,6,7,7a-octahydroisoindol-4-ol.

Molecular Properties

Compound Name(3aS,7aR)-4-[4-[2-(2-methylpyrrolidin-1-yl)ethyl]phenyl]-1,2,3,3a,5,6,7,7a-octahydroisoindol-4-ol
PubChem CID69119012
Molecular FormulaC21H32N2O
Molecular Weight328.50 g/mol
Exact Mass328.25
IUPAC Name(3aS,7aR)-4-[4-[2-(2-methylpyrrolidin-1-yl)ethyl]phenyl]-1,2,3,3a,5,6,7,7a-octahydroisoindol-4-ol
SMILESCC1CCCN1CCc1ccc(C2(O)CCC[C@H]3CNC[C@H]32)cc1
InChIInChI=1S/C21H32N2O/c1-16-4-3-12-23(16)13-10-17-6-8-19(9-7-17)21(24)11-2-5-18-14-22-15-20(18)21/h6-9,16,18,20,22,24H,2-5,10-15H2,1H3/t16?,18-,20+,21?/m0/s1
InChIKeyMQYDKVQXLFZNON-ONCWYMQZSA-N
XLogP2.92
TPSA35.50 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.50
LogP ≤ 52.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3aS,7aR)-4-[4-[2-(2-methylpyrrolidin-1-yl)ethyl]phenyl]-1,2,3,3a,5,6,7,7a-octahydroisoindol-4-ol?
The IUPAC name of (3aS,7aR)-4-[4-[2-(2-methylpyrrolidin-1-yl)ethyl]phenyl]-1,2,3,3a,5,6,7,7a-octahydroisoindol-4-ol (CID 69119012) is (3aS,7aR)-4-[4-[2-(2-methylpyrrolidin-1-yl)ethyl]phenyl]-1,2,3,3a,5,6,7,7a-octahydroisoindol-4-ol.
What is the SMILES notation for (3aS,7aR)-4-[4-[2-(2-methylpyrrolidin-1-yl)ethyl]phenyl]-1,2,3,3a,5,6,7,7a-octahydroisoindol-4-ol?
The canonical SMILES for (3aS,7aR)-4-[4-[2-(2-methylpyrrolidin-1-yl)ethyl]phenyl]-1,2,3,3a,5,6,7,7a-octahydroisoindol-4-ol is CC1CCCN1CCc1ccc(C2(O)CCC[C@H]3CNC[C@H]32)cc1.
What is the InChIKey of (3aS,7aR)-4-[4-[2-(2-methylpyrrolidin-1-yl)ethyl]phenyl]-1,2,3,3a,5,6,7,7a-octahydroisoindol-4-ol?
The InChIKey is MQYDKVQXLFZNON-ONCWYMQZSA-N. The full InChI is InChI=1S/C21H32N2O/c1-16-4-3-12-23(16)13-10-17-6-8-19(9-7-17)21(24)11-2-5-18-14-22-15-20(18)21/h6-9,16,18,20,22,24H,2-5,10-15H2,1H3/t16?,18-,20+,21?/m0/s1.
What are the key properties of (3aS,7aR)-4-[4-[2-(2-methylpyrrolidin-1-yl)ethyl]phenyl]-1,2,3,3a,5,6,7,7a-octahydroisoindol-4-ol?
(3aS,7aR)-4-[4-[2-(2-methylpyrrolidin-1-yl)ethyl]phenyl]-1,2,3,3a,5,6,7,7a-octahydroisoindol-4-ol has a molecular weight of 328.50 g/mol, XLogP of 2.92, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,7aR)-4-[4-[2-(2-methylpyrrolidin-1-yl)ethyl]phenyl]-1,2,3,3a,5,6,7,7a-octahydroisoindol-4-ol is sourced from PubChem (CID 69119012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).