N-(3-acetamido-2-methylphenyl)-2-[(1S)-2-acetyl-1H-isoquinolin-1-yl]acetamide

C22H23N3O3 — CID 30886465

IUPACN-(3-acetamido-2-methylphenyl)-2-[(1S)-2-acetyl-1H-isoquinolin-1-yl]acetamide
SMILESCC(=O)Nc1cccc(NC(=O)C[C@H]2c3ccccc3C=CN2C(C)=O)c1C
InChIInChI=1S/C22H23N3O3/c1-14-19(23-15(2)26)9-6-10-20(14)24-22(28)13-21-18-8-5-4-7-17(18)11-12-25(21)16(3)27/h4-12,21H,13H2,1-3H3,(H,23,26)(H,24,28)/t21-/m0/s1
InChIKeyAOMUROFVEIDZQF-NRFANRHFSA-N
MW377.44 g/mol
LogP3.86
Rot. Bonds4

About N-(3-acetamido-2-methylphenyl)-2-[(1S)-2-acetyl-1H-isoquinolin-1-yl]acetamide

N-(3-acetamido-2-methylphenyl)-2-[(1S)-2-acetyl-1H-isoquinolin-1-yl]acetamide (PubChem CID 30886465) has the molecular formula C22H23N3O3 and a molecular weight of 377.44 g/mol. Its IUPAC name is N-(3-acetamido-2-methylphenyl)-2-[(1S)-2-acetyl-1H-isoquinolin-1-yl]acetamide.

Molecular Properties

Compound NameN-(3-acetamido-2-methylphenyl)-2-[(1S)-2-acetyl-1H-isoquinolin-1-yl]acetamide
PubChem CID30886465
Molecular FormulaC22H23N3O3
Molecular Weight377.44 g/mol
Exact Mass377.17
IUPAC NameN-(3-acetamido-2-methylphenyl)-2-[(1S)-2-acetyl-1H-isoquinolin-1-yl]acetamide
SMILESCC(=O)Nc1cccc(NC(=O)C[C@H]2c3ccccc3C=CN2C(C)=O)c1C
InChIInChI=1S/C22H23N3O3/c1-14-19(23-15(2)26)9-6-10-20(14)24-22(28)13-21-18-8-5-4-7-17(18)11-12-25(21)16(3)27/h4-12,21H,13H2,1-3H3,(H,23,26)(H,24,28)/t21-/m0/s1
InChIKeyAOMUROFVEIDZQF-NRFANRHFSA-N
XLogP3.86
TPSA78.51 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.44
LogP ≤ 53.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze N-(3-acetamido-2-methylphenyl)-2-[(1S)-2-acetyl-1H-isoquinolin-1-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

Related Compounds

2-[(1R)-2-acetyl-1H-isoquinolin-1-yl]-N-(2-methylphenyl)acetamide
CID 8872295
2-(2-acetyl-1H-isoquinolin-1-yl)-N-(2,3-dichlorophenyl)acetamide
CID 51229591
2-[(1R)-2-acetyl-1H-isoquinolin-1-yl]-N-phenylacetamide
CID 8870960
2-[(1S)-2-acetyl-1H-isoquinolin-1-yl]-N-(2-methyl-4-phenylphenyl)acetamide
CID 51938055
2-[(1R)-2-acetyl-1H-isoquinolin-1-yl]-N-(1H-indazol-7-yl)acetamide
CID 34202769
2-[[2-(2-acetyl-1H-isoquinolin-1-yl)acetyl]amino]-N-benzylbenzamide
CID 43052968
2-[(1S)-2-acetyl-1H-isoquinolin-1-yl]-N-(1,2-dihydroacenaphthylen-5-yl)acetamide
CID 34575276
2-[(1R)-2-acetyl-1H-isoquinolin-1-yl]-N-(2-morpholin-4-ylphenyl)acetamide
CID 40939778
2-(2-acetyl-1H-isoquinolin-1-yl)-N-(3-iodophenyl)acetamide
CID 43013559
2-[(1R)-2-acetyl-1H-isoquinolin-1-yl]-N-(3-methylsulfonylphenyl)acetamide
CID 9072708
2-[(1R)-2-acetyl-1H-isoquinolin-1-yl]-N-(5-chloro-2-methoxyphenyl)acetamide
CID 9073401
dimethyl 2-[[2-(2-acetyl-1H-isoquinolin-1-yl)acetyl]amino]benzene-1,4-dicarboxylate
CID 55412203

Frequently Asked Questions

What is the IUPAC name of N-(3-acetamido-2-methylphenyl)-2-[(1S)-2-acetyl-1H-isoquinolin-1-yl]acetamide?
The IUPAC name of N-(3-acetamido-2-methylphenyl)-2-[(1S)-2-acetyl-1H-isoquinolin-1-yl]acetamide (CID 30886465) is N-(3-acetamido-2-methylphenyl)-2-[(1S)-2-acetyl-1H-isoquinolin-1-yl]acetamide.
What is the SMILES notation for N-(3-acetamido-2-methylphenyl)-2-[(1S)-2-acetyl-1H-isoquinolin-1-yl]acetamide?
The canonical SMILES for N-(3-acetamido-2-methylphenyl)-2-[(1S)-2-acetyl-1H-isoquinolin-1-yl]acetamide is CC(=O)Nc1cccc(NC(=O)C[C@H]2c3ccccc3C=CN2C(C)=O)c1C.
What is the InChIKey of N-(3-acetamido-2-methylphenyl)-2-[(1S)-2-acetyl-1H-isoquinolin-1-yl]acetamide?
The InChIKey is AOMUROFVEIDZQF-NRFANRHFSA-N. The full InChI is InChI=1S/C22H23N3O3/c1-14-19(23-15(2)26)9-6-10-20(14)24-22(28)13-21-18-8-5-4-7-17(18)11-12-25(21)16(3)27/h4-12,21H,13H2,1-3H3,(H,23,26)(H,24,28)/t21-/m0/s1.
What are the key properties of N-(3-acetamido-2-methylphenyl)-2-[(1S)-2-acetyl-1H-isoquinolin-1-yl]acetamide?
N-(3-acetamido-2-methylphenyl)-2-[(1S)-2-acetyl-1H-isoquinolin-1-yl]acetamide has a molecular weight of 377.44 g/mol, XLogP of 3.86, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-acetamido-2-methylphenyl)-2-[(1S)-2-acetyl-1H-isoquinolin-1-yl]acetamide is sourced from PubChem (CID 30886465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).