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

C19H18N2O6 — CID 67984361

IUPACN-[(3,4-dimethoxyphenyl)methyl]-2-hydroxy-1,3-dioxo-4H-isoquinoline-4-carboxamide
SMILESCOc1ccc(CNC(=O)C2C(=O)N(O)C(=O)c3ccccc32)cc1OC
InChIInChI=1S/C19H18N2O6/c1-26-14-8-7-11(9-15(14)27-2)10-20-17(22)16-12-5-3-4-6-13(12)18(23)21(25)19(16)24/h3-9,16,25H,10H2,1-2H3,(H,20,22)
InChIKeyBYQMIZKANASQRH-UHFFFAOYSA-N
MW370.36 g/mol
LogP1.48
Rot. Bonds5

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

N-[(3,4-dimethoxyphenyl)methyl]-2-hydroxy-1,3-dioxo-4H-isoquinoline-4-carboxamide (PubChem CID 67984361) has the molecular formula C19H18N2O6 and a molecular weight of 370.36 g/mol. Its IUPAC name is N-[(3,4-dimethoxyphenyl)methyl]-2-hydroxy-1,3-dioxo-4H-isoquinoline-4-carboxamide.

Molecular Properties

Compound NameN-[(3,4-dimethoxyphenyl)methyl]-2-hydroxy-1,3-dioxo-4H-isoquinoline-4-carboxamide
PubChem CID67984361
Molecular FormulaC19H18N2O6
Molecular Weight370.36 g/mol
Exact Mass370.12
IUPAC NameN-[(3,4-dimethoxyphenyl)methyl]-2-hydroxy-1,3-dioxo-4H-isoquinoline-4-carboxamide
SMILESCOc1ccc(CNC(=O)C2C(=O)N(O)C(=O)c3ccccc32)cc1OC
InChIInChI=1S/C19H18N2O6/c1-26-14-8-7-11(9-15(14)27-2)10-20-17(22)16-12-5-3-4-6-13(12)18(23)21(25)19(16)24/h3-9,16,25H,10H2,1-2H3,(H,20,22)
InChIKeyBYQMIZKANASQRH-UHFFFAOYSA-N
XLogP1.48
TPSA105.17 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.36
LogP ≤ 51.48
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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Related Compounds

2-[(E)-3-(3,4-dimethoxyphenyl)-2-(2-fluorophenyl)prop-2-enoyl]-N-hydroxy-3,4-dihydro-1H-isoquinoline-7-carboxamide
CID 60198521
Methyl 4-(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-1-yl)benzoate
CID 5034241
(4Z)-4-[(3,4-dimethoxyphenyl)methylidene]isoquinoline-1,3-dione
CID 5467321
YM-758
CID 9894205
N-[4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)butyl]-5-methyl-2-(tritritiomethoxy)benzamide
CID 54585420
2-(3,4-dimethoxyphenethyl)-1H-benzo[de]isoquinoline-1,3(2H)-dione
CID 2906466
N-[(3,4-Dimethoxyphenyl)methyl][1,1'-biphenyl]-4-carboxamide
CID 2347440
N-[3-(3,5-dimethylpiperidin-1-yl)propyl]-2-ethyl-6,7-dimethoxy-1-oxo-1,2-dihydroisoquinoline-4-carboxamide
CID 3235863
N-(4-(3,4-dihydro-6,7-dimethoxyisoquinolin-2(1H)-yl)butyl)-2-methoxy-5-methyl-benzamide
CID 11165837
N-[2-(6,7-Dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-ethyl]-2-methoxy-5-methyl-benzamide
CID 11338096
N-[1-Benzyl-2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxo-ethyl]-benzamide
CID 22599915
3,4-Dimethoxy-N-[3-(2-piperidin-3-yl-ethylcarbamoyl)-benzyl]-benzamide
CID 25057408

Frequently Asked Questions

What is the IUPAC name of N-[(3,4-dimethoxyphenyl)methyl]-2-hydroxy-1,3-dioxo-4H-isoquinoline-4-carboxamide?
The IUPAC name of N-[(3,4-dimethoxyphenyl)methyl]-2-hydroxy-1,3-dioxo-4H-isoquinoline-4-carboxamide (CID 67984361) is N-[(3,4-dimethoxyphenyl)methyl]-2-hydroxy-1,3-dioxo-4H-isoquinoline-4-carboxamide.
What is the SMILES notation for N-[(3,4-dimethoxyphenyl)methyl]-2-hydroxy-1,3-dioxo-4H-isoquinoline-4-carboxamide?
The canonical SMILES for N-[(3,4-dimethoxyphenyl)methyl]-2-hydroxy-1,3-dioxo-4H-isoquinoline-4-carboxamide is COc1ccc(CNC(=O)C2C(=O)N(O)C(=O)c3ccccc32)cc1OC.
What is the InChIKey of N-[(3,4-dimethoxyphenyl)methyl]-2-hydroxy-1,3-dioxo-4H-isoquinoline-4-carboxamide?
The InChIKey is BYQMIZKANASQRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N2O6/c1-26-14-8-7-11(9-15(14)27-2)10-20-17(22)16-12-5-3-4-6-13(12)18(23)21(25)19(16)24/h3-9,16,25H,10H2,1-2H3,(H,20,22).
What are the key properties of N-[(3,4-dimethoxyphenyl)methyl]-2-hydroxy-1,3-dioxo-4H-isoquinoline-4-carboxamide?
N-[(3,4-dimethoxyphenyl)methyl]-2-hydroxy-1,3-dioxo-4H-isoquinoline-4-carboxamide has a molecular weight of 370.36 g/mol, XLogP of 1.48, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3,4-dimethoxyphenyl)methyl]-2-hydroxy-1,3-dioxo-4H-isoquinoline-4-carboxamide is sourced from PubChem (CID 67984361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).