N'-[2-(2-acetyl-1H-isoquinolin-1-yl)acetyl]-1H-pyrrole-2-carbohydrazide

C18H18N4O3 — CID 78818003

IUPACN'-[2-(2-acetyl-1H-isoquinolin-1-yl)acetyl]-1H-pyrrole-2-carbohydrazide
SMILESCC(=O)N1C=Cc2ccccc2C1CC(=O)NNC(=O)c1ccc[nH]1
InChIInChI=1S/C18H18N4O3/c1-12(23)22-10-8-13-5-2-3-6-14(13)16(22)11-17(24)20-21-18(25)15-7-4-9-19-15/h2-10,16,19H,11H2,1H3,(H,20,24)(H,21,25)
InChIKeyBDIVVXFNQRKZGC-UHFFFAOYSA-N
MW338.37 g/mol
LogP1.74
Rot. Bonds3

About N'-[2-(2-acetyl-1H-isoquinolin-1-yl)acetyl]-1H-pyrrole-2-carbohydrazide

N'-[2-(2-acetyl-1H-isoquinolin-1-yl)acetyl]-1H-pyrrole-2-carbohydrazide (PubChem CID 78818003) has the molecular formula C18H18N4O3 and a molecular weight of 338.37 g/mol. Its IUPAC name is N'-[2-(2-acetyl-1H-isoquinolin-1-yl)acetyl]-1H-pyrrole-2-carbohydrazide.

Molecular Properties

Compound NameN'-[2-(2-acetyl-1H-isoquinolin-1-yl)acetyl]-1H-pyrrole-2-carbohydrazide
PubChem CID78818003
Molecular FormulaC18H18N4O3
Molecular Weight338.37 g/mol
Exact Mass338.14
IUPAC NameN'-[2-(2-acetyl-1H-isoquinolin-1-yl)acetyl]-1H-pyrrole-2-carbohydrazide
SMILESCC(=O)N1C=Cc2ccccc2C1CC(=O)NNC(=O)c1ccc[nH]1
InChIInChI=1S/C18H18N4O3/c1-12(23)22-10-8-13-5-2-3-6-14(13)16(22)11-17(24)20-21-18(25)15-7-4-9-19-15/h2-10,16,19H,11H2,1H3,(H,20,24)(H,21,25)
InChIKeyBDIVVXFNQRKZGC-UHFFFAOYSA-N
XLogP1.74
TPSA94.30 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.37
LogP ≤ 51.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N'-[2-(2-acetyl-1H-isoquinolin-1-yl)acetyl]-1H-pyrrole-2-carbohydrazide?
The IUPAC name of N'-[2-(2-acetyl-1H-isoquinolin-1-yl)acetyl]-1H-pyrrole-2-carbohydrazide (CID 78818003) is N'-[2-(2-acetyl-1H-isoquinolin-1-yl)acetyl]-1H-pyrrole-2-carbohydrazide.
What is the SMILES notation for N'-[2-(2-acetyl-1H-isoquinolin-1-yl)acetyl]-1H-pyrrole-2-carbohydrazide?
The canonical SMILES for N'-[2-(2-acetyl-1H-isoquinolin-1-yl)acetyl]-1H-pyrrole-2-carbohydrazide is CC(=O)N1C=Cc2ccccc2C1CC(=O)NNC(=O)c1ccc[nH]1.
What is the InChIKey of N'-[2-(2-acetyl-1H-isoquinolin-1-yl)acetyl]-1H-pyrrole-2-carbohydrazide?
The InChIKey is BDIVVXFNQRKZGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N4O3/c1-12(23)22-10-8-13-5-2-3-6-14(13)16(22)11-17(24)20-21-18(25)15-7-4-9-19-15/h2-10,16,19H,11H2,1H3,(H,20,24)(H,21,25).
What are the key properties of N'-[2-(2-acetyl-1H-isoquinolin-1-yl)acetyl]-1H-pyrrole-2-carbohydrazide?
N'-[2-(2-acetyl-1H-isoquinolin-1-yl)acetyl]-1H-pyrrole-2-carbohydrazide has a molecular weight of 338.37 g/mol, XLogP of 1.74, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[2-(2-acetyl-1H-isoquinolin-1-yl)acetyl]-1H-pyrrole-2-carbohydrazide is sourced from PubChem (CID 78818003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).