N-[(3aS,5R,6R,7aR)-6-hydroxy-2-(isoquinolin-4-ylmethyl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]acetamide

C20H25N3O2 — CID 175643354

IUPACN-[(3aS,5R,6R,7aR)-6-hydroxy-2-(isoquinolin-4-ylmethyl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]acetamide
SMILESCC(=O)N[C@@H]1C[C@@H]2CN(Cc3cncc4ccccc34)C[C@@H]2C[C@H]1O
InChIInChI=1S/C20H25N3O2/c1-13(24)22-19-6-15-10-23(11-16(15)7-20(19)25)12-17-9-21-8-14-4-2-3-5-18(14)17/h2-5,8-9,15-16,19-20,25H,6-7,10-12H2,1H3,(H,22,24)/t15-,16+,19-,20-/m1/s1
InChIKeyAZBASLCVURNKJJ-WOUAJJJCSA-N
MW339.44 g/mol
LogP1.94
Rot. Bonds3

About N-[(3aS,5R,6R,7aR)-6-hydroxy-2-(isoquinolin-4-ylmethyl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]acetamide

N-[(3aS,5R,6R,7aR)-6-hydroxy-2-(isoquinolin-4-ylmethyl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]acetamide (PubChem CID 175643354) has the molecular formula C20H25N3O2 and a molecular weight of 339.44 g/mol. Its IUPAC name is N-[(3aS,5R,6R,7aR)-6-hydroxy-2-(isoquinolin-4-ylmethyl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]acetamide.

Molecular Properties

Compound NameN-[(3aS,5R,6R,7aR)-6-hydroxy-2-(isoquinolin-4-ylmethyl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]acetamide
PubChem CID175643354
Molecular FormulaC20H25N3O2
Molecular Weight339.44 g/mol
Exact Mass339.19
IUPAC NameN-[(3aS,5R,6R,7aR)-6-hydroxy-2-(isoquinolin-4-ylmethyl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]acetamide
SMILESCC(=O)N[C@@H]1C[C@@H]2CN(Cc3cncc4ccccc34)C[C@@H]2C[C@H]1O
InChIInChI=1S/C20H25N3O2/c1-13(24)22-19-6-15-10-23(11-16(15)7-20(19)25)12-17-9-21-8-14-4-2-3-5-18(14)17/h2-5,8-9,15-16,19-20,25H,6-7,10-12H2,1H3,(H,22,24)/t15-,16+,19-,20-/m1/s1
InChIKeyAZBASLCVURNKJJ-WOUAJJJCSA-N
XLogP1.94
TPSA65.46 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.44
LogP ≤ 51.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze N-[(3aS,5R,6R,7aR)-6-hydroxy-2-(isoquinolin-4-ylmethyl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]acetamide 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 N-[(3aS,5R,6R,7aR)-6-hydroxy-2-(isoquinolin-4-ylmethyl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]acetamide?
The IUPAC name of N-[(3aS,5R,6R,7aR)-6-hydroxy-2-(isoquinolin-4-ylmethyl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]acetamide (CID 175643354) is N-[(3aS,5R,6R,7aR)-6-hydroxy-2-(isoquinolin-4-ylmethyl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]acetamide.
What is the SMILES notation for N-[(3aS,5R,6R,7aR)-6-hydroxy-2-(isoquinolin-4-ylmethyl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]acetamide?
The canonical SMILES for N-[(3aS,5R,6R,7aR)-6-hydroxy-2-(isoquinolin-4-ylmethyl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]acetamide is CC(=O)N[C@@H]1C[C@@H]2CN(Cc3cncc4ccccc34)C[C@@H]2C[C@H]1O.
What is the InChIKey of N-[(3aS,5R,6R,7aR)-6-hydroxy-2-(isoquinolin-4-ylmethyl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]acetamide?
The InChIKey is AZBASLCVURNKJJ-WOUAJJJCSA-N. The full InChI is InChI=1S/C20H25N3O2/c1-13(24)22-19-6-15-10-23(11-16(15)7-20(19)25)12-17-9-21-8-14-4-2-3-5-18(14)17/h2-5,8-9,15-16,19-20,25H,6-7,10-12H2,1H3,(H,22,24)/t15-,16+,19-,20-/m1/s1.
What are the key properties of N-[(3aS,5R,6R,7aR)-6-hydroxy-2-(isoquinolin-4-ylmethyl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]acetamide?
N-[(3aS,5R,6R,7aR)-6-hydroxy-2-(isoquinolin-4-ylmethyl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]acetamide has a molecular weight of 339.44 g/mol, XLogP of 1.94, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3aS,5R,6R,7aR)-6-hydroxy-2-(isoquinolin-4-ylmethyl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]acetamide is sourced from PubChem (CID 175643354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).