N-(4-chloro-3-isoquinolin-1-ylphenyl)-2,4,5-trimethoxybenzamide

C25H21ClN2O4 — CID 71263531

IUPACN-(4-chloro-3-isoquinolin-1-ylphenyl)-2,4,5-trimethoxybenzamide
SMILESCOc1cc(OC)c(C(=O)Nc2ccc(Cl)c(-c3nccc4ccccc34)c2)cc1OC
InChIInChI=1S/C25H21ClN2O4/c1-30-21-14-23(32-3)22(31-2)13-19(21)25(29)28-16-8-9-20(26)18(12-16)24-17-7-5-4-6-15(17)10-11-27-24/h4-14H,1-3H3,(H,28,29)
InChIKeyFCUUVMSOHVJTCO-UHFFFAOYSA-N
MW448.91 g/mol
LogP5.83
Rot. Bonds6

About N-(4-chloro-3-isoquinolin-1-ylphenyl)-2,4,5-trimethoxybenzamide

N-(4-chloro-3-isoquinolin-1-ylphenyl)-2,4,5-trimethoxybenzamide (PubChem CID 71263531) has the molecular formula C25H21ClN2O4 and a molecular weight of 448.91 g/mol. Its IUPAC name is N-(4-chloro-3-isoquinolin-1-ylphenyl)-2,4,5-trimethoxybenzamide.

Molecular Properties

Compound NameN-(4-chloro-3-isoquinolin-1-ylphenyl)-2,4,5-trimethoxybenzamide
PubChem CID71263531
Molecular FormulaC25H21ClN2O4
Molecular Weight448.91 g/mol
Exact Mass448.12
IUPAC NameN-(4-chloro-3-isoquinolin-1-ylphenyl)-2,4,5-trimethoxybenzamide
SMILESCOc1cc(OC)c(C(=O)Nc2ccc(Cl)c(-c3nccc4ccccc34)c2)cc1OC
InChIInChI=1S/C25H21ClN2O4/c1-30-21-14-23(32-3)22(31-2)13-19(21)25(29)28-16-8-9-20(26)18(12-16)24-17-7-5-4-6-15(17)10-11-27-24/h4-14H,1-3H3,(H,28,29)
InChIKeyFCUUVMSOHVJTCO-UHFFFAOYSA-N
XLogP5.83
TPSA69.68 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.91
LogP ≤ 55.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-(4-chloro-3-isoquinolin-1-ylphenyl)-2,6-dimethylpyridine-3-carboxamide
CID 70933882
N-(4-chloro-3-isoquinolin-1-ylphenyl)-5-methyl-1H-pyrazole-3-carboxamide
CID 70933679
N-(4-chloro-3-isoquinolin-1-ylphenyl)-3-methylthiophene-2-carboxamide
CID 70933654
N-(4-chloro-3-isoquinolin-1-ylphenyl)-5-methyl-1,3-thiazole-2-carboxamide
CID 70933691
2-acetamido-N-(4-chloro-3-isoquinolin-1-ylphenyl)-4-methylsulfonylbenzamide
CID 70933669
N-[3-[(4-chloro-3-isoquinolin-1-ylphenyl)carbamothioylamino]phenyl]acetamide
CID 89113603
2-chloro-N-(4-chloro-3-isoquinolin-1-ylphenyl)-4-morpholin-4-ylbenzamide
CID 70933529
1-(4-chloro-3-isoquinolin-1-ylphenyl)-3-(4-nitrosophenyl)thiourea
CID 89411023
N-(4-chloro-3-isoquinolin-1-ylphenyl)-4-(3,3-dioxo-1,3,4-oxathiazinan-4-yl)-2-methylbenzamide
CID 90129976
2-chloro-N-(4-chloro-3-isoquinolin-1-ylphenyl)-4-(3,3-dihydroxy-1,3,4-oxathiazinan-4-yl)benzamide
CID 90118058
2,4,5-trimethoxy-N-quinolin-3-ylbenzamide
CID 18146468
2-chloro-N-(3-isoquinolin-1-yl-4-methylphenyl)-4-(thiazinan-2-yl)benzamide
CID 144621680

Frequently Asked Questions

What is the IUPAC name of N-(4-chloro-3-isoquinolin-1-ylphenyl)-2,4,5-trimethoxybenzamide?
The IUPAC name of N-(4-chloro-3-isoquinolin-1-ylphenyl)-2,4,5-trimethoxybenzamide (CID 71263531) is N-(4-chloro-3-isoquinolin-1-ylphenyl)-2,4,5-trimethoxybenzamide.
What is the SMILES notation for N-(4-chloro-3-isoquinolin-1-ylphenyl)-2,4,5-trimethoxybenzamide?
The canonical SMILES for N-(4-chloro-3-isoquinolin-1-ylphenyl)-2,4,5-trimethoxybenzamide is COc1cc(OC)c(C(=O)Nc2ccc(Cl)c(-c3nccc4ccccc34)c2)cc1OC.
What is the InChIKey of N-(4-chloro-3-isoquinolin-1-ylphenyl)-2,4,5-trimethoxybenzamide?
The InChIKey is FCUUVMSOHVJTCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21ClN2O4/c1-30-21-14-23(32-3)22(31-2)13-19(21)25(29)28-16-8-9-20(26)18(12-16)24-17-7-5-4-6-15(17)10-11-27-24/h4-14H,1-3H3,(H,28,29).
What are the key properties of N-(4-chloro-3-isoquinolin-1-ylphenyl)-2,4,5-trimethoxybenzamide?
N-(4-chloro-3-isoquinolin-1-ylphenyl)-2,4,5-trimethoxybenzamide has a molecular weight of 448.91 g/mol, XLogP of 5.83, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-chloro-3-isoquinolin-1-ylphenyl)-2,4,5-trimethoxybenzamide is sourced from PubChem (CID 71263531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).