(4aS,8aR)-2-(2H-chromen-3-ylmethyl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol

C19H25NO2 — CID 51590584

IUPAC(4aS,8aR)-2-(2H-chromen-3-ylmethyl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol
SMILESO[C@]12CCCC[C@@H]1CN(CC1=Cc3ccccc3OC1)CC2
InChIInChI=1S/C19H25NO2/c21-19-8-4-3-6-17(19)13-20(10-9-19)12-15-11-16-5-1-2-7-18(16)22-14-15/h1-2,5,7,11,17,21H,3-4,6,8-10,12-14H2/t17-,19+/m1/s1
InChIKeyDRALRCCXSSHPOB-MJGOQNOKSA-N
MW299.41 g/mol
LogP3.09
Rot. Bonds2

About (4aS,8aR)-2-(2H-chromen-3-ylmethyl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol

(4aS,8aR)-2-(2H-chromen-3-ylmethyl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol (PubChem CID 51590584) has the molecular formula C19H25NO2 and a molecular weight of 299.41 g/mol. Its IUPAC name is (4aS,8aR)-2-(2H-chromen-3-ylmethyl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol.

Molecular Properties

Compound Name(4aS,8aR)-2-(2H-chromen-3-ylmethyl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol
PubChem CID51590584
Molecular FormulaC19H25NO2
Molecular Weight299.41 g/mol
Exact Mass299.19
IUPAC Name(4aS,8aR)-2-(2H-chromen-3-ylmethyl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol
SMILESO[C@]12CCCC[C@@H]1CN(CC1=Cc3ccccc3OC1)CC2
InChIInChI=1S/C19H25NO2/c21-19-8-4-3-6-17(19)13-20(10-9-19)12-15-11-16-5-1-2-7-18(16)22-14-15/h1-2,5,7,11,17,21H,3-4,6,8-10,12-14H2/t17-,19+/m1/s1
InChIKeyDRALRCCXSSHPOB-MJGOQNOKSA-N
XLogP3.09
TPSA32.70 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.41
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (4aS,8aR)-2-(2H-chromen-3-ylmethyl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol 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 (4aS,8aR)-2-(2H-chromen-3-ylmethyl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol?
The IUPAC name of (4aS,8aR)-2-(2H-chromen-3-ylmethyl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol (CID 51590584) is (4aS,8aR)-2-(2H-chromen-3-ylmethyl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol.
What is the SMILES notation for (4aS,8aR)-2-(2H-chromen-3-ylmethyl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol?
The canonical SMILES for (4aS,8aR)-2-(2H-chromen-3-ylmethyl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol is O[C@]12CCCC[C@@H]1CN(CC1=Cc3ccccc3OC1)CC2.
What is the InChIKey of (4aS,8aR)-2-(2H-chromen-3-ylmethyl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol?
The InChIKey is DRALRCCXSSHPOB-MJGOQNOKSA-N. The full InChI is InChI=1S/C19H25NO2/c21-19-8-4-3-6-17(19)13-20(10-9-19)12-15-11-16-5-1-2-7-18(16)22-14-15/h1-2,5,7,11,17,21H,3-4,6,8-10,12-14H2/t17-,19+/m1/s1.
What are the key properties of (4aS,8aR)-2-(2H-chromen-3-ylmethyl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol?
(4aS,8aR)-2-(2H-chromen-3-ylmethyl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol has a molecular weight of 299.41 g/mol, XLogP of 3.09, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,8aR)-2-(2H-chromen-3-ylmethyl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol is sourced from PubChem (CID 51590584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).