(7aS)-4-(2-methoxyphenyl)-7,7-diphenyl-2,3,3a,5,6,7a-hexahydro-1H-isoindol-4-ol;hydrochloride

C27H30ClNO2 — CID 67803841

IUPAC(7aS)-4-(2-methoxyphenyl)-7,7-diphenyl-2,3,3a,5,6,7a-hexahydro-1H-isoindol-4-ol;hydrochloride
SMILESCOc1ccccc1C1(O)CCC(c2ccccc2)(c2ccccc2)[C@H]2CNCC21.Cl
InChIInChI=1S/C27H29NO2.ClH/c1-30-25-15-9-8-14-22(25)27(29)17-16-26(20-10-4-2-5-11-20,21-12-6-3-7-13-21)23-18-28-19-24(23)27;/h2-15,23-24,28-29H,16-19H2,1H3;1H/t23-,24?,27?;/m0./s1
InChIKeyLFDLEAOOBNTQGK-DIOINMLFSA-N
MW436.00 g/mol
LogP4.92
Rot. Bonds4

About (7aS)-4-(2-methoxyphenyl)-7,7-diphenyl-2,3,3a,5,6,7a-hexahydro-1H-isoindol-4-ol;hydrochloride

(7aS)-4-(2-methoxyphenyl)-7,7-diphenyl-2,3,3a,5,6,7a-hexahydro-1H-isoindol-4-ol;hydrochloride (PubChem CID 67803841) has the molecular formula C27H30ClNO2 and a molecular weight of 436.00 g/mol. Its IUPAC name is (7aS)-4-(2-methoxyphenyl)-7,7-diphenyl-2,3,3a,5,6,7a-hexahydro-1H-isoindol-4-ol;hydrochloride.

Molecular Properties

Compound Name(7aS)-4-(2-methoxyphenyl)-7,7-diphenyl-2,3,3a,5,6,7a-hexahydro-1H-isoindol-4-ol;hydrochloride
PubChem CID67803841
Molecular FormulaC27H30ClNO2
Molecular Weight436.00 g/mol
Exact Mass435.20
IUPAC Name(7aS)-4-(2-methoxyphenyl)-7,7-diphenyl-2,3,3a,5,6,7a-hexahydro-1H-isoindol-4-ol;hydrochloride
SMILESCOc1ccccc1C1(O)CCC(c2ccccc2)(c2ccccc2)[C@H]2CNCC21.Cl
InChIInChI=1S/C27H29NO2.ClH/c1-30-25-15-9-8-14-22(25)27(29)17-16-26(20-10-4-2-5-11-20,21-12-6-3-7-13-21)23-18-28-19-24(23)27;/h2-15,23-24,28-29H,16-19H2,1H3;1H/t23-,24?,27?;/m0./s1
InChIKeyLFDLEAOOBNTQGK-DIOINMLFSA-N
XLogP4.92
TPSA41.49 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.00
LogP ≤ 54.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze (7aS)-4-(2-methoxyphenyl)-7,7-diphenyl-2,3,3a,5,6,7a-hexahydro-1H-isoindol-4-ol;hydrochloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (7aS)-4-(2-methoxyphenyl)-7,7-diphenyl-2,3,3a,5,6,7a-hexahydro-1H-isoindol-4-ol;hydrochloride?
The IUPAC name of (7aS)-4-(2-methoxyphenyl)-7,7-diphenyl-2,3,3a,5,6,7a-hexahydro-1H-isoindol-4-ol;hydrochloride (CID 67803841) is (7aS)-4-(2-methoxyphenyl)-7,7-diphenyl-2,3,3a,5,6,7a-hexahydro-1H-isoindol-4-ol;hydrochloride.
What is the SMILES notation for (7aS)-4-(2-methoxyphenyl)-7,7-diphenyl-2,3,3a,5,6,7a-hexahydro-1H-isoindol-4-ol;hydrochloride?
The canonical SMILES for (7aS)-4-(2-methoxyphenyl)-7,7-diphenyl-2,3,3a,5,6,7a-hexahydro-1H-isoindol-4-ol;hydrochloride is COc1ccccc1C1(O)CCC(c2ccccc2)(c2ccccc2)[C@H]2CNCC21.Cl.
What is the InChIKey of (7aS)-4-(2-methoxyphenyl)-7,7-diphenyl-2,3,3a,5,6,7a-hexahydro-1H-isoindol-4-ol;hydrochloride?
The InChIKey is LFDLEAOOBNTQGK-DIOINMLFSA-N. The full InChI is InChI=1S/C27H29NO2.ClH/c1-30-25-15-9-8-14-22(25)27(29)17-16-26(20-10-4-2-5-11-20,21-12-6-3-7-13-21)23-18-28-19-24(23)27;/h2-15,23-24,28-29H,16-19H2,1H3;1H/t23-,24?,27?;/m0./s1.
What are the key properties of (7aS)-4-(2-methoxyphenyl)-7,7-diphenyl-2,3,3a,5,6,7a-hexahydro-1H-isoindol-4-ol;hydrochloride?
(7aS)-4-(2-methoxyphenyl)-7,7-diphenyl-2,3,3a,5,6,7a-hexahydro-1H-isoindol-4-ol;hydrochloride has a molecular weight of 436.00 g/mol, XLogP of 4.92, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (7aS)-4-(2-methoxyphenyl)-7,7-diphenyl-2,3,3a,5,6,7a-hexahydro-1H-isoindol-4-ol;hydrochloride is sourced from PubChem (CID 67803841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).