N'-[2-[(1R)-2-acetyl-1H-isoquinolin-1-yl]acetyl]-5-chloro-2-methoxybenzohydrazide

C21H20ClN3O4 — CID 9085252

IUPACN'-[2-[(1R)-2-acetyl-1H-isoquinolin-1-yl]acetyl]-5-chloro-2-methoxybenzohydrazide
SMILESCOc1ccc(Cl)cc1C(=O)NNC(=O)C[C@@H]1c2ccccc2C=CN1C(C)=O
InChIInChI=1S/C21H20ClN3O4/c1-13(26)25-10-9-14-5-3-4-6-16(14)18(25)12-20(27)23-24-21(28)17-11-15(22)7-8-19(17)29-2/h3-11,18H,12H2,1-2H3,(H,23,27)(H,24,28)/t18-/m1/s1
InChIKeyNYGBQMPMUYLGPB-GOSISDBHSA-N
MW413.86 g/mol
LogP3.07
Rot. Bonds4

About N'-[2-[(1R)-2-acetyl-1H-isoquinolin-1-yl]acetyl]-5-chloro-2-methoxybenzohydrazide

N'-[2-[(1R)-2-acetyl-1H-isoquinolin-1-yl]acetyl]-5-chloro-2-methoxybenzohydrazide (PubChem CID 9085252) has the molecular formula C21H20ClN3O4 and a molecular weight of 413.86 g/mol. Its IUPAC name is N'-[2-[(1R)-2-acetyl-1H-isoquinolin-1-yl]acetyl]-5-chloro-2-methoxybenzohydrazide.

Molecular Properties

Compound NameN'-[2-[(1R)-2-acetyl-1H-isoquinolin-1-yl]acetyl]-5-chloro-2-methoxybenzohydrazide
PubChem CID9085252
Molecular FormulaC21H20ClN3O4
Molecular Weight413.86 g/mol
Exact Mass413.11
IUPAC NameN'-[2-[(1R)-2-acetyl-1H-isoquinolin-1-yl]acetyl]-5-chloro-2-methoxybenzohydrazide
SMILESCOc1ccc(Cl)cc1C(=O)NNC(=O)C[C@@H]1c2ccccc2C=CN1C(C)=O
InChIInChI=1S/C21H20ClN3O4/c1-13(26)25-10-9-14-5-3-4-6-16(14)18(25)12-20(27)23-24-21(28)17-11-15(22)7-8-19(17)29-2/h3-11,18H,12H2,1-2H3,(H,23,27)(H,24,28)/t18-/m1/s1
InChIKeyNYGBQMPMUYLGPB-GOSISDBHSA-N
XLogP3.07
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.86
LogP ≤ 53.07
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

2-[(1R)-2-acetyl-1H-isoquinolin-1-yl]-N-(5-chloro-2-methoxyphenyl)acetamide
CID 9073401
N'-[2-(2-acetyl-1H-isoquinolin-1-yl)acetyl]-2-hydroxybenzohydrazide
CID 18109177
2-(2-acetyl-1H-isoquinolin-1-yl)-N'-[2-(4-chlorophenyl)acetyl]acetohydrazide
CID 51238688
5-chloro-N'-(5-chloro-2-methoxybenzoyl)-2-methoxybenzohydrazide
CID 7922079
2-(2-acetyl-1H-isoquinolin-1-yl)-N-[5-chloro-2-(oxolan-2-ylmethoxy)phenyl]acetamide
CID 60576020
2-[(1R)-2-acetyl-1H-isoquinolin-1-yl]-N-phenylacetamide
CID 8870960
5-chloro-2-methoxy-N'-[2-(2-methylphenoxy)acetyl]benzohydrazide
CID 2709916
dimethyl 2-[[2-(2-acetyl-1H-isoquinolin-1-yl)acetyl]amino]benzene-1,4-dicarboxylate
CID 55412203
2-(2-acetyl-1H-isoquinolin-1-yl)-N-(2-hydroxyethyl)acetamide
CID 78819865
5-chloro-2-methoxy-N'-(2-phenoxyacetyl)benzohydrazide
CID 2634898
2-(2-acetyl-1H-isoquinolin-1-yl)-N-(2,3-dichlorophenyl)acetamide
CID 51229591
N'-(2-benzylsulfanylacetyl)-5-chloro-2-methoxybenzohydrazide
CID 7784836

Frequently Asked Questions

What is the IUPAC name of N'-[2-[(1R)-2-acetyl-1H-isoquinolin-1-yl]acetyl]-5-chloro-2-methoxybenzohydrazide?
The IUPAC name of N'-[2-[(1R)-2-acetyl-1H-isoquinolin-1-yl]acetyl]-5-chloro-2-methoxybenzohydrazide (CID 9085252) is N'-[2-[(1R)-2-acetyl-1H-isoquinolin-1-yl]acetyl]-5-chloro-2-methoxybenzohydrazide.
What is the SMILES notation for N'-[2-[(1R)-2-acetyl-1H-isoquinolin-1-yl]acetyl]-5-chloro-2-methoxybenzohydrazide?
The canonical SMILES for N'-[2-[(1R)-2-acetyl-1H-isoquinolin-1-yl]acetyl]-5-chloro-2-methoxybenzohydrazide is COc1ccc(Cl)cc1C(=O)NNC(=O)C[C@@H]1c2ccccc2C=CN1C(C)=O.
What is the InChIKey of N'-[2-[(1R)-2-acetyl-1H-isoquinolin-1-yl]acetyl]-5-chloro-2-methoxybenzohydrazide?
The InChIKey is NYGBQMPMUYLGPB-GOSISDBHSA-N. The full InChI is InChI=1S/C21H20ClN3O4/c1-13(26)25-10-9-14-5-3-4-6-16(14)18(25)12-20(27)23-24-21(28)17-11-15(22)7-8-19(17)29-2/h3-11,18H,12H2,1-2H3,(H,23,27)(H,24,28)/t18-/m1/s1.
What are the key properties of N'-[2-[(1R)-2-acetyl-1H-isoquinolin-1-yl]acetyl]-5-chloro-2-methoxybenzohydrazide?
N'-[2-[(1R)-2-acetyl-1H-isoquinolin-1-yl]acetyl]-5-chloro-2-methoxybenzohydrazide has a molecular weight of 413.86 g/mol, XLogP of 3.07, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[2-[(1R)-2-acetyl-1H-isoquinolin-1-yl]acetyl]-5-chloro-2-methoxybenzohydrazide is sourced from PubChem (CID 9085252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).