N-(3-acetamidophenyl)-2-ethyl-6,7-dimethoxy-1-oxoisoquinoline-4-carboxamide

C22H23N3O5 — CID 3237553

IUPACN-(3-acetamidophenyl)-2-ethyl-6,7-dimethoxy-1-oxoisoquinoline-4-carboxamide
SMILESCCn1cc(C(=O)Nc2cccc(NC(C)=O)c2)c2cc(OC)c(OC)cc2c1=O
InChIInChI=1S/C22H23N3O5/c1-5-25-12-18(16-10-19(29-3)20(30-4)11-17(16)22(25)28)21(27)24-15-8-6-7-14(9-15)23-13(2)26/h6-12H,5H2,1-4H3,(H,23,26)(H,24,27)
InChIKeyOTZHPZAVDRACTN-UHFFFAOYSA-N
MW409.44 g/mol
LogP3.25
Rot. Bonds6

About N-(3-acetamidophenyl)-2-ethyl-6,7-dimethoxy-1-oxoisoquinoline-4-carboxamide

N-(3-acetamidophenyl)-2-ethyl-6,7-dimethoxy-1-oxoisoquinoline-4-carboxamide (PubChem CID 3237553) has the molecular formula C22H23N3O5 and a molecular weight of 409.44 g/mol. Its IUPAC name is N-(3-acetamidophenyl)-2-ethyl-6,7-dimethoxy-1-oxoisoquinoline-4-carboxamide.

Molecular Properties

Compound NameN-(3-acetamidophenyl)-2-ethyl-6,7-dimethoxy-1-oxoisoquinoline-4-carboxamide
PubChem CID3237553
Molecular FormulaC22H23N3O5
Molecular Weight409.44 g/mol
Exact Mass409.16
IUPAC NameN-(3-acetamidophenyl)-2-ethyl-6,7-dimethoxy-1-oxoisoquinoline-4-carboxamide
SMILESCCn1cc(C(=O)Nc2cccc(NC(C)=O)c2)c2cc(OC)c(OC)cc2c1=O
InChIInChI=1S/C22H23N3O5/c1-5-25-12-18(16-10-19(29-3)20(30-4)11-17(16)22(25)28)21(27)24-15-8-6-7-14(9-15)23-13(2)26/h6-12H,5H2,1-4H3,(H,23,26)(H,24,27)
InChIKeyOTZHPZAVDRACTN-UHFFFAOYSA-N
XLogP3.25
TPSA98.66 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.44
LogP ≤ 53.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2-[(2-ethyl-6,7-dimethoxy-1-oxoisoquinoline-4-carbonyl)amino]benzoic acid
CID 129111234
N-(2,4-dimethoxyphenyl)-2-ethyl-6,7-dimethoxy-1-oxoisoquinoline-4-carboxamide
CID 15992906
2-ethyl-6,7-dimethoxy-1-oxo-N-pentylisoquinoline-4-carboxamide
CID 71565543
N-(cyclopropylmethyl)-2-ethyl-6,7-dimethoxy-1-oxoisoquinoline-4-carboxamide
CID 71566629
2-ethyl-N-[(4-fluorophenyl)methyl]-6,7-dimethoxy-1-oxoisoquinoline-4-carboxamide
CID 22422707
N-(cyclohexylmethyl)-2-ethyl-6,7-dimethoxy-1-oxoisoquinoline-4-carboxamide
CID 71566300
N-(3-chloro-4-fluorophenyl)-6,7-dimethoxy-2-(2-methylpropyl)-1-oxoisoquinoline-4-carboxamide
CID 22422729
N-(3-acetamidophenyl)-5,6-dimethoxy-1H-indole-3-carboxamide
CID 113207001
N-(3,4-dimethoxyphenyl)-1-ethylpyrrolo[2,3-b]pyridine-3-carboxamide
CID 53162905
(2-ethyl-6,7-dimethoxy-1-oxoisoquinolin-4-yl) N-(4-methylphenyl)carbamate
CID 129111240
N-(3-chlorophenyl)-2-ethyl-6,7-dimethoxy-N-methyl-1-oxoisoquinoline-4-carboxamide
CID 22334293
N-(3-chlorophenyl)-N,2-diethyl-6,7-dimethoxy-1-oxoisoquinoline-4-carboxamide
CID 22334282

Frequently Asked Questions

What is the IUPAC name of N-(3-acetamidophenyl)-2-ethyl-6,7-dimethoxy-1-oxoisoquinoline-4-carboxamide?
The IUPAC name of N-(3-acetamidophenyl)-2-ethyl-6,7-dimethoxy-1-oxoisoquinoline-4-carboxamide (CID 3237553) is N-(3-acetamidophenyl)-2-ethyl-6,7-dimethoxy-1-oxoisoquinoline-4-carboxamide.
What is the SMILES notation for N-(3-acetamidophenyl)-2-ethyl-6,7-dimethoxy-1-oxoisoquinoline-4-carboxamide?
The canonical SMILES for N-(3-acetamidophenyl)-2-ethyl-6,7-dimethoxy-1-oxoisoquinoline-4-carboxamide is CCn1cc(C(=O)Nc2cccc(NC(C)=O)c2)c2cc(OC)c(OC)cc2c1=O.
What is the InChIKey of N-(3-acetamidophenyl)-2-ethyl-6,7-dimethoxy-1-oxoisoquinoline-4-carboxamide?
The InChIKey is OTZHPZAVDRACTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N3O5/c1-5-25-12-18(16-10-19(29-3)20(30-4)11-17(16)22(25)28)21(27)24-15-8-6-7-14(9-15)23-13(2)26/h6-12H,5H2,1-4H3,(H,23,26)(H,24,27).
What are the key properties of N-(3-acetamidophenyl)-2-ethyl-6,7-dimethoxy-1-oxoisoquinoline-4-carboxamide?
N-(3-acetamidophenyl)-2-ethyl-6,7-dimethoxy-1-oxoisoquinoline-4-carboxamide has a molecular weight of 409.44 g/mol, XLogP of 3.25, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-acetamidophenyl)-2-ethyl-6,7-dimethoxy-1-oxoisoquinoline-4-carboxamide is sourced from PubChem (CID 3237553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).