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

C20H26N4O2 — CID 172669508

IUPACN-[(3aS,5R,6R,7aR)-6-methoxy-2-(4-methylphthalazin-1-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]acetamide
SMILESCO[C@@H]1C[C@H]2CN(c3nnc(C)c4ccccc34)C[C@H]2C[C@H]1NC(C)=O
InChIInChI=1S/C20H26N4O2/c1-12-16-6-4-5-7-17(16)20(23-22-12)24-10-14-8-18(21-13(2)25)19(26-3)9-15(14)11-24/h4-7,14-15,18-19H,8-11H2,1-3H3,(H,21,25)/t14-,15+,18-,19-/m1/s1
InChIKeyZIALICWIEPDOOO-WTLGNFPFSA-N
MW354.45 g/mol
LogP2.30
Rot. Bonds3

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

N-[(3aS,5R,6R,7aR)-6-methoxy-2-(4-methylphthalazin-1-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]acetamide (PubChem CID 172669508) has the molecular formula C20H26N4O2 and a molecular weight of 354.45 g/mol. Its IUPAC name is N-[(3aS,5R,6R,7aR)-6-methoxy-2-(4-methylphthalazin-1-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]acetamide.

Molecular Properties

Compound NameN-[(3aS,5R,6R,7aR)-6-methoxy-2-(4-methylphthalazin-1-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]acetamide
PubChem CID172669508
Molecular FormulaC20H26N4O2
Molecular Weight354.45 g/mol
Exact Mass354.21
IUPAC NameN-[(3aS,5R,6R,7aR)-6-methoxy-2-(4-methylphthalazin-1-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]acetamide
SMILESCO[C@@H]1C[C@H]2CN(c3nnc(C)c4ccccc34)C[C@H]2C[C@H]1NC(C)=O
InChIInChI=1S/C20H26N4O2/c1-12-16-6-4-5-7-17(16)20(23-22-12)24-10-14-8-18(21-13(2)25)19(26-3)9-15(14)11-24/h4-7,14-15,18-19H,8-11H2,1-3H3,(H,21,25)/t14-,15+,18-,19-/m1/s1
InChIKeyZIALICWIEPDOOO-WTLGNFPFSA-N
XLogP2.30
TPSA67.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.45
LogP ≤ 52.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze N-[(3aS,5R,6R,7aR)-6-methoxy-2-(4-methylphthalazin-1-yl)-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-methoxy-2-(4-methylphthalazin-1-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]acetamide?
The IUPAC name of N-[(3aS,5R,6R,7aR)-6-methoxy-2-(4-methylphthalazin-1-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]acetamide (CID 172669508) is N-[(3aS,5R,6R,7aR)-6-methoxy-2-(4-methylphthalazin-1-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]acetamide.
What is the SMILES notation for N-[(3aS,5R,6R,7aR)-6-methoxy-2-(4-methylphthalazin-1-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]acetamide?
The canonical SMILES for N-[(3aS,5R,6R,7aR)-6-methoxy-2-(4-methylphthalazin-1-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]acetamide is CO[C@@H]1C[C@H]2CN(c3nnc(C)c4ccccc34)C[C@H]2C[C@H]1NC(C)=O.
What is the InChIKey of N-[(3aS,5R,6R,7aR)-6-methoxy-2-(4-methylphthalazin-1-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]acetamide?
The InChIKey is ZIALICWIEPDOOO-WTLGNFPFSA-N. The full InChI is InChI=1S/C20H26N4O2/c1-12-16-6-4-5-7-17(16)20(23-22-12)24-10-14-8-18(21-13(2)25)19(26-3)9-15(14)11-24/h4-7,14-15,18-19H,8-11H2,1-3H3,(H,21,25)/t14-,15+,18-,19-/m1/s1.
What are the key properties of N-[(3aS,5R,6R,7aR)-6-methoxy-2-(4-methylphthalazin-1-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]acetamide?
N-[(3aS,5R,6R,7aR)-6-methoxy-2-(4-methylphthalazin-1-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]acetamide has a molecular weight of 354.45 g/mol, XLogP of 2.30, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3aS,5R,6R,7aR)-6-methoxy-2-(4-methylphthalazin-1-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]acetamide is sourced from PubChem (CID 172669508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).