N-(5-chloro-2,4-dimethoxyphenyl)-2-(3,4-dimethylphenyl)-1-oxoisoquinoline-4-carboxamide

C26H23ClN2O4 — CID 3412574

IUPACN-(5-chloro-2,4-dimethoxyphenyl)-2-(3,4-dimethylphenyl)-1-oxoisoquinoline-4-carboxamide
SMILESCOc1cc(OC)c(NC(=O)c2cn(-c3ccc(C)c(C)c3)c(=O)c3ccccc23)cc1Cl
InChIInChI=1S/C26H23ClN2O4/c1-15-9-10-17(11-16(15)2)29-14-20(18-7-5-6-8-19(18)26(29)31)25(30)28-22-12-21(27)23(32-3)13-24(22)33-4/h5-14H,1-4H3,(H,28,30)
InChIKeyPTJICSCCCVSGIK-UHFFFAOYSA-N
MW462.93 g/mol
LogP5.53
Rot. Bonds5

About N-(5-chloro-2,4-dimethoxyphenyl)-2-(3,4-dimethylphenyl)-1-oxoisoquinoline-4-carboxamide

N-(5-chloro-2,4-dimethoxyphenyl)-2-(3,4-dimethylphenyl)-1-oxoisoquinoline-4-carboxamide (PubChem CID 3412574) has the molecular formula C26H23ClN2O4 and a molecular weight of 462.93 g/mol. Its IUPAC name is N-(5-chloro-2,4-dimethoxyphenyl)-2-(3,4-dimethylphenyl)-1-oxoisoquinoline-4-carboxamide.

Molecular Properties

Compound NameN-(5-chloro-2,4-dimethoxyphenyl)-2-(3,4-dimethylphenyl)-1-oxoisoquinoline-4-carboxamide
PubChem CID3412574
Molecular FormulaC26H23ClN2O4
Molecular Weight462.93 g/mol
Exact Mass462.13
IUPAC NameN-(5-chloro-2,4-dimethoxyphenyl)-2-(3,4-dimethylphenyl)-1-oxoisoquinoline-4-carboxamide
SMILESCOc1cc(OC)c(NC(=O)c2cn(-c3ccc(C)c(C)c3)c(=O)c3ccccc23)cc1Cl
InChIInChI=1S/C26H23ClN2O4/c1-15-9-10-17(11-16(15)2)29-14-20(18-7-5-6-8-19(18)26(29)31)25(30)28-22-12-21(27)23(32-3)13-24(22)33-4/h5-14H,1-4H3,(H,28,30)
InChIKeyPTJICSCCCVSGIK-UHFFFAOYSA-N
XLogP5.53
TPSA69.56 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.93
LogP ≤ 55.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-(4-bromo-2-methylphenyl)-2-(3,4-dimethylphenyl)-1-oxoisoquinoline-4-carboxamide
CID 4571740
2-(3,4-dimethylphenyl)-1-oxo-N-propan-2-ylisoquinoline-4-carboxamide
CID 5001538
N-(5-chloro-2,4-dimethoxyphenyl)naphthalene-1-carboxamide
CID 823910
N-(5-chloro-2,4-dimethoxyphenyl)-2-hydroxybenzamide
CID 772092
N-(4-bromo-2-methylphenyl)-2-(4-chlorophenyl)-1-oxoisoquinoline-4-carboxamide
CID 4139894
N-(5-chloro-2,4-dimethoxyphenyl)-2-methylquinoline-4-carboxamide
CID 26210631
N-(5-chloro-2-methoxyphenyl)-2-(2,4-difluorophenyl)-1-oxoisoquinoline-4-carboxamide
CID 4623063
N-(5-chloro-2,4-dimethoxyphenyl)-2-fluorobenzamide
CID 836294
N-(5-chloro-2,4-dimethoxyphenyl)-2,4-dimethylbenzamide
CID 925288
N-(5-chloro-2,4-dimethoxyphenyl)benzamide
CID 835257
N-(2-cyanophenyl)-2-(3-methoxyphenyl)-1-oxoisoquinoline-4-carboxamide
CID 46273520
N-(4-chloro-2,5-dimethoxyphenyl)-4-oxo-3-phenylphthalazine-1-carboxamide
CID 26884366

Frequently Asked Questions

What is the IUPAC name of N-(5-chloro-2,4-dimethoxyphenyl)-2-(3,4-dimethylphenyl)-1-oxoisoquinoline-4-carboxamide?
The IUPAC name of N-(5-chloro-2,4-dimethoxyphenyl)-2-(3,4-dimethylphenyl)-1-oxoisoquinoline-4-carboxamide (CID 3412574) is N-(5-chloro-2,4-dimethoxyphenyl)-2-(3,4-dimethylphenyl)-1-oxoisoquinoline-4-carboxamide.
What is the SMILES notation for N-(5-chloro-2,4-dimethoxyphenyl)-2-(3,4-dimethylphenyl)-1-oxoisoquinoline-4-carboxamide?
The canonical SMILES for N-(5-chloro-2,4-dimethoxyphenyl)-2-(3,4-dimethylphenyl)-1-oxoisoquinoline-4-carboxamide is COc1cc(OC)c(NC(=O)c2cn(-c3ccc(C)c(C)c3)c(=O)c3ccccc23)cc1Cl.
What is the InChIKey of N-(5-chloro-2,4-dimethoxyphenyl)-2-(3,4-dimethylphenyl)-1-oxoisoquinoline-4-carboxamide?
The InChIKey is PTJICSCCCVSGIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23ClN2O4/c1-15-9-10-17(11-16(15)2)29-14-20(18-7-5-6-8-19(18)26(29)31)25(30)28-22-12-21(27)23(32-3)13-24(22)33-4/h5-14H,1-4H3,(H,28,30).
What are the key properties of N-(5-chloro-2,4-dimethoxyphenyl)-2-(3,4-dimethylphenyl)-1-oxoisoquinoline-4-carboxamide?
N-(5-chloro-2,4-dimethoxyphenyl)-2-(3,4-dimethylphenyl)-1-oxoisoquinoline-4-carboxamide has a molecular weight of 462.93 g/mol, XLogP of 5.53, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-chloro-2,4-dimethoxyphenyl)-2-(3,4-dimethylphenyl)-1-oxoisoquinoline-4-carboxamide is sourced from PubChem (CID 3412574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).