1-[(4aR,8aS)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-6-(2,5-dimethylpyrrol-1-yl)hexan-1-one

C21H34N2O2 — CID 125427639

IUPAC1-[(4aR,8aS)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-6-(2,5-dimethylpyrrol-1-yl)hexan-1-one
SMILESCc1ccc(C)n1CCCCCC(=O)N1CC[C@]2(O)CCCC[C@H]2C1
InChIInChI=1S/C21H34N2O2/c1-17-10-11-18(2)23(17)14-7-3-4-9-20(24)22-15-13-21(25)12-6-5-8-19(21)16-22/h10-11,19,25H,3-9,12-16H2,1-2H3/t19-,21+/m0/s1
InChIKeyHRBKYOZMLGNQLB-PZJWPPBQSA-N
MW346.51 g/mol
LogP3.82
Rot. Bonds6

About 1-[(4aR,8aS)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-6-(2,5-dimethylpyrrol-1-yl)hexan-1-one

1-[(4aR,8aS)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-6-(2,5-dimethylpyrrol-1-yl)hexan-1-one (PubChem CID 125427639) has the molecular formula C21H34N2O2 and a molecular weight of 346.51 g/mol. Its IUPAC name is 1-[(4aR,8aS)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-6-(2,5-dimethylpyrrol-1-yl)hexan-1-one.

Molecular Properties

Compound Name1-[(4aR,8aS)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-6-(2,5-dimethylpyrrol-1-yl)hexan-1-one
PubChem CID125427639
Molecular FormulaC21H34N2O2
Molecular Weight346.51 g/mol
Exact Mass346.26
IUPAC Name1-[(4aR,8aS)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-6-(2,5-dimethylpyrrol-1-yl)hexan-1-one
SMILESCc1ccc(C)n1CCCCCC(=O)N1CC[C@]2(O)CCCC[C@H]2C1
InChIInChI=1S/C21H34N2O2/c1-17-10-11-18(2)23(17)14-7-3-4-9-20(24)22-15-13-21(25)12-6-5-8-19(21)16-22/h10-11,19,25H,3-9,12-16H2,1-2H3/t19-,21+/m0/s1
InChIKeyHRBKYOZMLGNQLB-PZJWPPBQSA-N
XLogP3.82
TPSA45.47 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.51
LogP ≤ 53.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 1-[(4aR,8aS)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-6-(2,5-dimethylpyrrol-1-yl)hexan-1-one 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 1-[(4aR,8aS)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-6-(2,5-dimethylpyrrol-1-yl)hexan-1-one?
The IUPAC name of 1-[(4aR,8aS)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-6-(2,5-dimethylpyrrol-1-yl)hexan-1-one (CID 125427639) is 1-[(4aR,8aS)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-6-(2,5-dimethylpyrrol-1-yl)hexan-1-one.
What is the SMILES notation for 1-[(4aR,8aS)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-6-(2,5-dimethylpyrrol-1-yl)hexan-1-one?
The canonical SMILES for 1-[(4aR,8aS)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-6-(2,5-dimethylpyrrol-1-yl)hexan-1-one is Cc1ccc(C)n1CCCCCC(=O)N1CC[C@]2(O)CCCC[C@H]2C1.
What is the InChIKey of 1-[(4aR,8aS)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-6-(2,5-dimethylpyrrol-1-yl)hexan-1-one?
The InChIKey is HRBKYOZMLGNQLB-PZJWPPBQSA-N. The full InChI is InChI=1S/C21H34N2O2/c1-17-10-11-18(2)23(17)14-7-3-4-9-20(24)22-15-13-21(25)12-6-5-8-19(21)16-22/h10-11,19,25H,3-9,12-16H2,1-2H3/t19-,21+/m0/s1.
What are the key properties of 1-[(4aR,8aS)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-6-(2,5-dimethylpyrrol-1-yl)hexan-1-one?
1-[(4aR,8aS)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-6-(2,5-dimethylpyrrol-1-yl)hexan-1-one has a molecular weight of 346.51 g/mol, XLogP of 3.82, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4aR,8aS)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-6-(2,5-dimethylpyrrol-1-yl)hexan-1-one is sourced from PubChem (CID 125427639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).