N'-[3-(1,3-dioxo-4H-isoquinolin-2-yl)propanoyl]-2-methylfuran-3-carbohydrazide

C18H17N3O5 — CID 9326561

IUPACN'-[3-(1,3-dioxo-4H-isoquinolin-2-yl)propanoyl]-2-methylfuran-3-carbohydrazide
SMILESCc1occc1C(=O)NNC(=O)CCN1C(=O)Cc2ccccc2C1=O
InChIInChI=1S/C18H17N3O5/c1-11-13(7-9-26-11)17(24)20-19-15(22)6-8-21-16(23)10-12-4-2-3-5-14(12)18(21)25/h2-5,7,9H,6,8,10H2,1H3,(H,19,22)(H,20,24)
InChIKeyJMTGPFPJYNSEKP-UHFFFAOYSA-N
MW355.35 g/mol
LogP0.96
Rot. Bonds4

About N'-[3-(1,3-dioxo-4H-isoquinolin-2-yl)propanoyl]-2-methylfuran-3-carbohydrazide

N'-[3-(1,3-dioxo-4H-isoquinolin-2-yl)propanoyl]-2-methylfuran-3-carbohydrazide (PubChem CID 9326561) has the molecular formula C18H17N3O5 and a molecular weight of 355.35 g/mol. Its IUPAC name is N'-[3-(1,3-dioxo-4H-isoquinolin-2-yl)propanoyl]-2-methylfuran-3-carbohydrazide.

Molecular Properties

Compound NameN'-[3-(1,3-dioxo-4H-isoquinolin-2-yl)propanoyl]-2-methylfuran-3-carbohydrazide
PubChem CID9326561
Molecular FormulaC18H17N3O5
Molecular Weight355.35 g/mol
Exact Mass355.12
IUPAC NameN'-[3-(1,3-dioxo-4H-isoquinolin-2-yl)propanoyl]-2-methylfuran-3-carbohydrazide
SMILESCc1occc1C(=O)NNC(=O)CCN1C(=O)Cc2ccccc2C1=O
InChIInChI=1S/C18H17N3O5/c1-11-13(7-9-26-11)17(24)20-19-15(22)6-8-21-16(23)10-12-4-2-3-5-14(12)18(21)25/h2-5,7,9H,6,8,10H2,1H3,(H,19,22)(H,20,24)
InChIKeyJMTGPFPJYNSEKP-UHFFFAOYSA-N
XLogP0.96
TPSA108.72 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.35
LogP ≤ 50.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N'-[3-(1,3-dioxo-4H-isoquinolin-2-yl)propanoyl]-2-methylfuran-3-carbohydrazide?
The IUPAC name of N'-[3-(1,3-dioxo-4H-isoquinolin-2-yl)propanoyl]-2-methylfuran-3-carbohydrazide (CID 9326561) is N'-[3-(1,3-dioxo-4H-isoquinolin-2-yl)propanoyl]-2-methylfuran-3-carbohydrazide.
What is the SMILES notation for N'-[3-(1,3-dioxo-4H-isoquinolin-2-yl)propanoyl]-2-methylfuran-3-carbohydrazide?
The canonical SMILES for N'-[3-(1,3-dioxo-4H-isoquinolin-2-yl)propanoyl]-2-methylfuran-3-carbohydrazide is Cc1occc1C(=O)NNC(=O)CCN1C(=O)Cc2ccccc2C1=O.
What is the InChIKey of N'-[3-(1,3-dioxo-4H-isoquinolin-2-yl)propanoyl]-2-methylfuran-3-carbohydrazide?
The InChIKey is JMTGPFPJYNSEKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N3O5/c1-11-13(7-9-26-11)17(24)20-19-15(22)6-8-21-16(23)10-12-4-2-3-5-14(12)18(21)25/h2-5,7,9H,6,8,10H2,1H3,(H,19,22)(H,20,24).
What are the key properties of N'-[3-(1,3-dioxo-4H-isoquinolin-2-yl)propanoyl]-2-methylfuran-3-carbohydrazide?
N'-[3-(1,3-dioxo-4H-isoquinolin-2-yl)propanoyl]-2-methylfuran-3-carbohydrazide has a molecular weight of 355.35 g/mol, XLogP of 0.96, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[3-(1,3-dioxo-4H-isoquinolin-2-yl)propanoyl]-2-methylfuran-3-carbohydrazide is sourced from PubChem (CID 9326561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).