2-[(1R)-2-acetyl-1H-isoquinolin-1-yl]-N'-[2-(2,5-dimethylphenoxy)acetyl]acetohydrazide

C23H25N3O4 — CID 51546082

IUPAC2-[(1R)-2-acetyl-1H-isoquinolin-1-yl]-N'-[2-(2,5-dimethylphenoxy)acetyl]acetohydrazide
SMILESCC(=O)N1C=Cc2ccccc2[C@H]1CC(=O)NNC(=O)COc1cc(C)ccc1C
InChIInChI=1S/C23H25N3O4/c1-15-8-9-16(2)21(12-15)30-14-23(29)25-24-22(28)13-20-19-7-5-4-6-18(19)10-11-26(20)17(3)27/h4-12,20H,13-14H2,1-3H3,(H,24,28)(H,25,29)/t20-/m1/s1
InChIKeyZMUAPOQHQJKJQB-HXUWFJFHSA-N
MW407.47 g/mol
LogP2.79
Rot. Bonds5

About 2-[(1R)-2-acetyl-1H-isoquinolin-1-yl]-N'-[2-(2,5-dimethylphenoxy)acetyl]acetohydrazide

2-[(1R)-2-acetyl-1H-isoquinolin-1-yl]-N'-[2-(2,5-dimethylphenoxy)acetyl]acetohydrazide (PubChem CID 51546082) has the molecular formula C23H25N3O4 and a molecular weight of 407.47 g/mol. Its IUPAC name is 2-[(1R)-2-acetyl-1H-isoquinolin-1-yl]-N'-[2-(2,5-dimethylphenoxy)acetyl]acetohydrazide.

Molecular Properties

Compound Name2-[(1R)-2-acetyl-1H-isoquinolin-1-yl]-N'-[2-(2,5-dimethylphenoxy)acetyl]acetohydrazide
PubChem CID51546082
Molecular FormulaC23H25N3O4
Molecular Weight407.47 g/mol
Exact Mass407.18
IUPAC Name2-[(1R)-2-acetyl-1H-isoquinolin-1-yl]-N'-[2-(2,5-dimethylphenoxy)acetyl]acetohydrazide
SMILESCC(=O)N1C=Cc2ccccc2[C@H]1CC(=O)NNC(=O)COc1cc(C)ccc1C
InChIInChI=1S/C23H25N3O4/c1-15-8-9-16(2)21(12-15)30-14-23(29)25-24-22(28)13-20-19-7-5-4-6-18(19)10-11-26(20)17(3)27/h4-12,20H,13-14H2,1-3H3,(H,24,28)(H,25,29)/t20-/m1/s1
InChIKeyZMUAPOQHQJKJQB-HXUWFJFHSA-N
XLogP2.79
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.47
LogP ≤ 52.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N'-[2-[(1R)-2-acetyl-1H-isoquinolin-1-yl]acetyl]-4-ethoxybenzohydrazide
CID 9086460
2-(2-acetyl-1H-isoquinolin-1-yl)-N'-[2-(4-chlorophenyl)acetyl]acetohydrazide
CID 51238688
2-[(1R)-2-acetyl-1H-isoquinolin-1-yl]-N-(2-methylphenyl)acetamide
CID 8872295
2-[(1R)-2-acetyl-1H-isoquinolin-1-yl]-N'-[2-(4-fluorophenyl)acetyl]acetohydrazide
CID 9091953
N'-[2-[(1S)-2-acetyl-1H-isoquinolin-1-yl]acetyl]-3-chlorobenzohydrazide
CID 9086679
2-(2-acetyl-1H-isoquinolin-1-yl)-N-(3-hydroxypropyl)acetamide
CID 78854714
N'-(2-chloroacetyl)-2-(2,5-dimethylphenoxy)acetohydrazide
CID 166414788
N'-[2-(2,5-dimethylphenoxy)acetyl]-2-(2-fluorophenoxy)acetohydrazide
CID 7943429
2-[(1R)-2-acetyl-1H-isoquinolin-1-yl]-N-(5-chloro-2-methoxyphenyl)acetamide
CID 9073401
2-[(1S)-2-acetyl-1H-isoquinolin-1-yl]-N-(4-ethoxy-3-methoxyphenyl)acetamide
CID 8530965
1-[[2-[(1S)-2-acetyl-1H-isoquinolin-1-yl]acetyl]amino]-3-[(2R)-1-methoxypropan-2-yl]thiourea
CID 9086959
2-[(1S)-2-acetyl-1H-isoquinolin-1-yl]-N-(3-pyrimidin-2-yloxyphenyl)acetamide
CID 51938187

Frequently Asked Questions

What is the IUPAC name of 2-[(1R)-2-acetyl-1H-isoquinolin-1-yl]-N'-[2-(2,5-dimethylphenoxy)acetyl]acetohydrazide?
The IUPAC name of 2-[(1R)-2-acetyl-1H-isoquinolin-1-yl]-N'-[2-(2,5-dimethylphenoxy)acetyl]acetohydrazide (CID 51546082) is 2-[(1R)-2-acetyl-1H-isoquinolin-1-yl]-N'-[2-(2,5-dimethylphenoxy)acetyl]acetohydrazide.
What is the SMILES notation for 2-[(1R)-2-acetyl-1H-isoquinolin-1-yl]-N'-[2-(2,5-dimethylphenoxy)acetyl]acetohydrazide?
The canonical SMILES for 2-[(1R)-2-acetyl-1H-isoquinolin-1-yl]-N'-[2-(2,5-dimethylphenoxy)acetyl]acetohydrazide is CC(=O)N1C=Cc2ccccc2[C@H]1CC(=O)NNC(=O)COc1cc(C)ccc1C.
What is the InChIKey of 2-[(1R)-2-acetyl-1H-isoquinolin-1-yl]-N'-[2-(2,5-dimethylphenoxy)acetyl]acetohydrazide?
The InChIKey is ZMUAPOQHQJKJQB-HXUWFJFHSA-N. The full InChI is InChI=1S/C23H25N3O4/c1-15-8-9-16(2)21(12-15)30-14-23(29)25-24-22(28)13-20-19-7-5-4-6-18(19)10-11-26(20)17(3)27/h4-12,20H,13-14H2,1-3H3,(H,24,28)(H,25,29)/t20-/m1/s1.
What are the key properties of 2-[(1R)-2-acetyl-1H-isoquinolin-1-yl]-N'-[2-(2,5-dimethylphenoxy)acetyl]acetohydrazide?
2-[(1R)-2-acetyl-1H-isoquinolin-1-yl]-N'-[2-(2,5-dimethylphenoxy)acetyl]acetohydrazide has a molecular weight of 407.47 g/mol, XLogP of 2.79, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1R)-2-acetyl-1H-isoquinolin-1-yl]-N'-[2-(2,5-dimethylphenoxy)acetyl]acetohydrazide is sourced from PubChem (CID 51546082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).