N-[2-(3,4-dimethoxyphenyl)ethyl]-2-hydroxy-1,3-dioxo-4H-isoquinoline-4-carboxamide

C20H20N2O6 — CID 71596123

IUPACN-[2-(3,4-dimethoxyphenyl)ethyl]-2-hydroxy-1,3-dioxo-4H-isoquinoline-4-carboxamide
SMILESCOc1ccc(CCNC(=O)C2C(=O)N(O)C(=O)c3ccccc32)cc1OC
InChIInChI=1S/C20H20N2O6/c1-27-15-8-7-12(11-16(15)28-2)9-10-21-18(23)17-13-5-3-4-6-14(13)19(24)22(26)20(17)25/h3-8,11,17,26H,9-10H2,1-2H3,(H,21,23)
InChIKeyRWYBOYWYRWWRTJ-UHFFFAOYSA-N
MW384.39 g/mol
LogP1.52
Rot. Bonds6

About N-[2-(3,4-dimethoxyphenyl)ethyl]-2-hydroxy-1,3-dioxo-4H-isoquinoline-4-carboxamide

N-[2-(3,4-dimethoxyphenyl)ethyl]-2-hydroxy-1,3-dioxo-4H-isoquinoline-4-carboxamide (PubChem CID 71596123) has the molecular formula C20H20N2O6 and a molecular weight of 384.39 g/mol. Its IUPAC name is N-[2-(3,4-dimethoxyphenyl)ethyl]-2-hydroxy-1,3-dioxo-4H-isoquinoline-4-carboxamide.

Molecular Properties

Compound NameN-[2-(3,4-dimethoxyphenyl)ethyl]-2-hydroxy-1,3-dioxo-4H-isoquinoline-4-carboxamide
PubChem CID71596123
Molecular FormulaC20H20N2O6
Molecular Weight384.39 g/mol
Exact Mass384.13
IUPAC NameN-[2-(3,4-dimethoxyphenyl)ethyl]-2-hydroxy-1,3-dioxo-4H-isoquinoline-4-carboxamide
SMILESCOc1ccc(CCNC(=O)C2C(=O)N(O)C(=O)c3ccccc32)cc1OC
InChIInChI=1S/C20H20N2O6/c1-27-15-8-7-12(11-16(15)28-2)9-10-21-18(23)17-13-5-3-4-6-14(13)19(24)22(26)20(17)25/h3-8,11,17,26H,9-10H2,1-2H3,(H,21,23)
InChIKeyRWYBOYWYRWWRTJ-UHFFFAOYSA-N
XLogP1.52
TPSA105.17 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.39
LogP ≤ 51.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[2-(3,4-dimethoxyphenyl)ethyl]-2-hydroxy-1,3-dioxo-4H-isoquinoline-4-carboxamide?
The IUPAC name of N-[2-(3,4-dimethoxyphenyl)ethyl]-2-hydroxy-1,3-dioxo-4H-isoquinoline-4-carboxamide (CID 71596123) is N-[2-(3,4-dimethoxyphenyl)ethyl]-2-hydroxy-1,3-dioxo-4H-isoquinoline-4-carboxamide.
What is the SMILES notation for N-[2-(3,4-dimethoxyphenyl)ethyl]-2-hydroxy-1,3-dioxo-4H-isoquinoline-4-carboxamide?
The canonical SMILES for N-[2-(3,4-dimethoxyphenyl)ethyl]-2-hydroxy-1,3-dioxo-4H-isoquinoline-4-carboxamide is COc1ccc(CCNC(=O)C2C(=O)N(O)C(=O)c3ccccc32)cc1OC.
What is the InChIKey of N-[2-(3,4-dimethoxyphenyl)ethyl]-2-hydroxy-1,3-dioxo-4H-isoquinoline-4-carboxamide?
The InChIKey is RWYBOYWYRWWRTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N2O6/c1-27-15-8-7-12(11-16(15)28-2)9-10-21-18(23)17-13-5-3-4-6-14(13)19(24)22(26)20(17)25/h3-8,11,17,26H,9-10H2,1-2H3,(H,21,23).
What are the key properties of N-[2-(3,4-dimethoxyphenyl)ethyl]-2-hydroxy-1,3-dioxo-4H-isoquinoline-4-carboxamide?
N-[2-(3,4-dimethoxyphenyl)ethyl]-2-hydroxy-1,3-dioxo-4H-isoquinoline-4-carboxamide has a molecular weight of 384.39 g/mol, XLogP of 1.52, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3,4-dimethoxyphenyl)ethyl]-2-hydroxy-1,3-dioxo-4H-isoquinoline-4-carboxamide is sourced from PubChem (CID 71596123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).