N-(3,5-dimethoxyphenyl)-3-(2-isoquinolin-4-ylethynyl)-4-methylbenzamide

C27H22N2O3 — CID 155537699

IUPACN-(3,5-dimethoxyphenyl)-3-(2-isoquinolin-4-ylethynyl)-4-methylbenzamide
SMILESCOc1cc(NC(=O)c2ccc(C)c(C#Cc3cncc4ccccc34)c2)cc(OC)c1
InChIInChI=1S/C27H22N2O3/c1-18-8-9-20(27(30)29-23-13-24(31-2)15-25(14-23)32-3)12-19(18)10-11-22-17-28-16-21-6-4-5-7-26(21)22/h4-9,12-17H,1-3H3,(H,29,30)
InChIKeyUHLRTBUQNQGWLS-UHFFFAOYSA-N
MW422.48 g/mol
LogP5.21
Rot. Bonds4

About N-(3,5-dimethoxyphenyl)-3-(2-isoquinolin-4-ylethynyl)-4-methylbenzamide

N-(3,5-dimethoxyphenyl)-3-(2-isoquinolin-4-ylethynyl)-4-methylbenzamide (PubChem CID 155537699) has the molecular formula C27H22N2O3 and a molecular weight of 422.48 g/mol. Its IUPAC name is N-(3,5-dimethoxyphenyl)-3-(2-isoquinolin-4-ylethynyl)-4-methylbenzamide.

Molecular Properties

Compound NameN-(3,5-dimethoxyphenyl)-3-(2-isoquinolin-4-ylethynyl)-4-methylbenzamide
PubChem CID155537699
Molecular FormulaC27H22N2O3
Molecular Weight422.48 g/mol
Exact Mass422.16
IUPAC NameN-(3,5-dimethoxyphenyl)-3-(2-isoquinolin-4-ylethynyl)-4-methylbenzamide
SMILESCOc1cc(NC(=O)c2ccc(C)c(C#Cc3cncc4ccccc34)c2)cc(OC)c1
InChIInChI=1S/C27H22N2O3/c1-18-8-9-20(27(30)29-23-13-24(31-2)15-25(14-23)32-3)12-19(18)10-11-22-17-28-16-21-6-4-5-7-26(21)22/h4-9,12-17H,1-3H3,(H,29,30)
InChIKeyUHLRTBUQNQGWLS-UHFFFAOYSA-N
XLogP5.21
TPSA60.45 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.48
LogP ≤ 55.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

Ibcasertib
CID 49779393
N-Cyclopropyl-6-[(7-methoxy-4-quinolinyl)oxy]-1-naphthalenecarboxamide
CID 11383525
N-[4-[4-(3-methoxyphenyl)piperazin-1-yl]butyl]isoquinoline-3-carboxamide
CID 11567928
6-[(7-Methoxy-4-quinolinyl)oxy]-1-naphthalenecarboxamide
CID 24823095
N-(2-Methoxyethyl)-6-[(7-methoxy-4-quinolinyl)oxy]-1-naphthalenecarboxamide
CID 24823253
3-[2-(2-amino-3-pyridinyl)ethynyl]-N-(3,5-dimethoxyphenyl)-4-methylbenzamide
CID 155512202
6-Amino-5-[2-[5-[(3,5-dimethoxyphenyl)carbamoyl]-2-methylphenyl]ethynyl]pyridine-3-carboxamide
CID 155526782
3-[2-[2-amino-5-(1-methylpyrazol-4-yl)-3-pyridinyl]ethynyl]-N-(3,5-dimethoxyphenyl)-4-methylbenzamide
CID 155555824
6-amino-5-[2-[5-[(3,5-dimethoxyphenyl)carbamoyl]-2-methylphenyl]ethynyl]-N-methylpyridine-3-carboxamide
CID 155561907
N-(2,4-dimethoxyphenyl)-7,8-dimethyl-2-(3-pyridinyl)-4-quinolinecarboxamide
CID 1257113
N-(3,5-dimethoxyphenyl)-2-methylquinoline-4-carboxamide
CID 2122050
N-(3-methoxyphenyl)-2-(pyridin-2-yl)quinoline-4-carboxamide
CID 2387516

Frequently Asked Questions

What is the IUPAC name of N-(3,5-dimethoxyphenyl)-3-(2-isoquinolin-4-ylethynyl)-4-methylbenzamide?
The IUPAC name of N-(3,5-dimethoxyphenyl)-3-(2-isoquinolin-4-ylethynyl)-4-methylbenzamide (CID 155537699) is N-(3,5-dimethoxyphenyl)-3-(2-isoquinolin-4-ylethynyl)-4-methylbenzamide.
What is the SMILES notation for N-(3,5-dimethoxyphenyl)-3-(2-isoquinolin-4-ylethynyl)-4-methylbenzamide?
The canonical SMILES for N-(3,5-dimethoxyphenyl)-3-(2-isoquinolin-4-ylethynyl)-4-methylbenzamide is COc1cc(NC(=O)c2ccc(C)c(C#Cc3cncc4ccccc34)c2)cc(OC)c1.
What is the InChIKey of N-(3,5-dimethoxyphenyl)-3-(2-isoquinolin-4-ylethynyl)-4-methylbenzamide?
The InChIKey is UHLRTBUQNQGWLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22N2O3/c1-18-8-9-20(27(30)29-23-13-24(31-2)15-25(14-23)32-3)12-19(18)10-11-22-17-28-16-21-6-4-5-7-26(21)22/h4-9,12-17H,1-3H3,(H,29,30).
What are the key properties of N-(3,5-dimethoxyphenyl)-3-(2-isoquinolin-4-ylethynyl)-4-methylbenzamide?
N-(3,5-dimethoxyphenyl)-3-(2-isoquinolin-4-ylethynyl)-4-methylbenzamide has a molecular weight of 422.48 g/mol, XLogP of 5.21, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,5-dimethoxyphenyl)-3-(2-isoquinolin-4-ylethynyl)-4-methylbenzamide is sourced from PubChem (CID 155537699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).