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

C21H21ClN2O4 — CID 22334293

IUPACN-(3-chlorophenyl)-2-ethyl-6,7-dimethoxy-N-methyl-1-oxoisoquinoline-4-carboxamide
SMILESCCn1cc(C(=O)N(C)c2cccc(Cl)c2)c2cc(OC)c(OC)cc2c1=O
InChIInChI=1S/C21H21ClN2O4/c1-5-24-12-17(20(25)23(2)14-8-6-7-13(22)9-14)15-10-18(27-3)19(28-4)11-16(15)21(24)26/h6-12H,5H2,1-4H3
InChIKeyOSQHLTIZLNRCEV-UHFFFAOYSA-N
MW400.86 g/mol
LogP3.97
Rot. Bonds5

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

N-(3-chlorophenyl)-2-ethyl-6,7-dimethoxy-N-methyl-1-oxoisoquinoline-4-carboxamide (PubChem CID 22334293) has the molecular formula C21H21ClN2O4 and a molecular weight of 400.86 g/mol. Its IUPAC name is N-(3-chlorophenyl)-2-ethyl-6,7-dimethoxy-N-methyl-1-oxoisoquinoline-4-carboxamide.

Molecular Properties

Compound NameN-(3-chlorophenyl)-2-ethyl-6,7-dimethoxy-N-methyl-1-oxoisoquinoline-4-carboxamide
PubChem CID22334293
Molecular FormulaC21H21ClN2O4
Molecular Weight400.86 g/mol
Exact Mass400.12
IUPAC NameN-(3-chlorophenyl)-2-ethyl-6,7-dimethoxy-N-methyl-1-oxoisoquinoline-4-carboxamide
SMILESCCn1cc(C(=O)N(C)c2cccc(Cl)c2)c2cc(OC)c(OC)cc2c1=O
InChIInChI=1S/C21H21ClN2O4/c1-5-24-12-17(20(25)23(2)14-8-6-7-13(22)9-14)15-10-18(27-3)19(28-4)11-16(15)21(24)26/h6-12H,5H2,1-4H3
InChIKeyOSQHLTIZLNRCEV-UHFFFAOYSA-N
XLogP3.97
TPSA60.77 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.86
LogP ≤ 53.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

N-(3-chlorophenyl)-N,2-diethyl-6,7-dimethoxy-1-oxoisoquinoline-4-carboxamide
CID 22334282
6,7-dimethoxy-N-methyl-N-(3-methylphenyl)-2-(2-methylpropyl)-1-oxoisoquinoline-4-carboxamide
CID 5322520
N-(2-ethoxyphenyl)-2-ethyl-6,7-dimethoxy-N-methyl-1-oxoisoquinoline-4-carboxamide
CID 22422723
N-[2-(dimethylamino)ethyl]-2-ethyl-6,7-dimethoxy-N-methyl-1-oxoisoquinoline-4-carboxamide
CID 71566155
4-[4-(5-chloro-2-methylphenyl)piperazine-1-carbonyl]-2-ethyl-6,7-dimethoxyisoquinolin-1-one
CID 15996575
2-ethyl-6,7-dimethoxy-1-oxo-N-pentylisoquinoline-4-carboxamide
CID 71565543
N-(3-acetamidophenyl)-2-ethyl-6,7-dimethoxy-1-oxoisoquinoline-4-carboxamide
CID 3237553
N-(4-fluorophenyl)-6,7-dimethoxy-N,2-dimethyl-1-oxoisoquinoline-4-carboxamide
CID 22334277
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
2-[(2-ethyl-6,7-dimethoxy-1-oxoisoquinoline-4-carbonyl)amino]benzoic acid
CID 129111234
4-chloro-N-(3-hydroxyphenyl)-2-methoxy-N-methylbenzamide
CID 107735909

Frequently Asked Questions

What is the IUPAC name of N-(3-chlorophenyl)-2-ethyl-6,7-dimethoxy-N-methyl-1-oxoisoquinoline-4-carboxamide?
The IUPAC name of N-(3-chlorophenyl)-2-ethyl-6,7-dimethoxy-N-methyl-1-oxoisoquinoline-4-carboxamide (CID 22334293) is N-(3-chlorophenyl)-2-ethyl-6,7-dimethoxy-N-methyl-1-oxoisoquinoline-4-carboxamide.
What is the SMILES notation for N-(3-chlorophenyl)-2-ethyl-6,7-dimethoxy-N-methyl-1-oxoisoquinoline-4-carboxamide?
The canonical SMILES for N-(3-chlorophenyl)-2-ethyl-6,7-dimethoxy-N-methyl-1-oxoisoquinoline-4-carboxamide is CCn1cc(C(=O)N(C)c2cccc(Cl)c2)c2cc(OC)c(OC)cc2c1=O.
What is the InChIKey of N-(3-chlorophenyl)-2-ethyl-6,7-dimethoxy-N-methyl-1-oxoisoquinoline-4-carboxamide?
The InChIKey is OSQHLTIZLNRCEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21ClN2O4/c1-5-24-12-17(20(25)23(2)14-8-6-7-13(22)9-14)15-10-18(27-3)19(28-4)11-16(15)21(24)26/h6-12H,5H2,1-4H3.
What are the key properties of N-(3-chlorophenyl)-2-ethyl-6,7-dimethoxy-N-methyl-1-oxoisoquinoline-4-carboxamide?
N-(3-chlorophenyl)-2-ethyl-6,7-dimethoxy-N-methyl-1-oxoisoquinoline-4-carboxamide has a molecular weight of 400.86 g/mol, XLogP of 3.97, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chlorophenyl)-2-ethyl-6,7-dimethoxy-N-methyl-1-oxoisoquinoline-4-carboxamide is sourced from PubChem (CID 22334293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).