2-chloro-N-(4-chloro-3-isoquinolin-1-ylphenyl)-4-morpholin-4-ylbenzamide

C26H21Cl2N3O2 — CID 70933529

IUPAC2-chloro-N-(4-chloro-3-isoquinolin-1-ylphenyl)-4-morpholin-4-ylbenzamide
SMILESO=C(Nc1ccc(Cl)c(-c2nccc3ccccc23)c1)c1ccc(N2CCOCC2)cc1Cl
InChIInChI=1S/C26H21Cl2N3O2/c27-23-8-5-18(15-22(23)25-20-4-2-1-3-17(20)9-10-29-25)30-26(32)21-7-6-19(16-24(21)28)31-11-13-33-14-12-31/h1-10,15-16H,11-14H2,(H,30,32)
InChIKeyFQJNNFKYWHKAGN-UHFFFAOYSA-N
MW478.38 g/mol
LogP6.30
Rot. Bonds4

About 2-chloro-N-(4-chloro-3-isoquinolin-1-ylphenyl)-4-morpholin-4-ylbenzamide

2-chloro-N-(4-chloro-3-isoquinolin-1-ylphenyl)-4-morpholin-4-ylbenzamide (PubChem CID 70933529) has the molecular formula C26H21Cl2N3O2 and a molecular weight of 478.38 g/mol. Its IUPAC name is 2-chloro-N-(4-chloro-3-isoquinolin-1-ylphenyl)-4-morpholin-4-ylbenzamide.

Molecular Properties

Compound Name2-chloro-N-(4-chloro-3-isoquinolin-1-ylphenyl)-4-morpholin-4-ylbenzamide
PubChem CID70933529
Molecular FormulaC26H21Cl2N3O2
Molecular Weight478.38 g/mol
Exact Mass477.10
IUPAC Name2-chloro-N-(4-chloro-3-isoquinolin-1-ylphenyl)-4-morpholin-4-ylbenzamide
SMILESO=C(Nc1ccc(Cl)c(-c2nccc3ccccc23)c1)c1ccc(N2CCOCC2)cc1Cl
InChIInChI=1S/C26H21Cl2N3O2/c27-23-8-5-18(15-22(23)25-20-4-2-1-3-17(20)9-10-29-25)30-26(32)21-7-6-19(16-24(21)28)31-11-13-33-14-12-31/h1-10,15-16H,11-14H2,(H,30,32)
InChIKeyFQJNNFKYWHKAGN-UHFFFAOYSA-N
XLogP6.30
TPSA54.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.38
LogP ≤ 56.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-chloro-N-(4-chloro-3-isoquinolin-1-ylphenyl)-4-(3,3-dihydroxy-1,3,4-oxathiazinan-4-yl)benzamide
CID 90118058
N-(4-chloro-3-isoquinolin-1-ylphenyl)-4-(3,3-dioxo-1,3,4-oxathiazinan-4-yl)-2-methylbenzamide
CID 90129976
N-(4-chloro-3-isoquinolin-1-ylphenyl)-2,6-dimethylpyridine-3-carboxamide
CID 70933882
2-chloro-N-(3-isoquinolin-1-yl-4-methylphenyl)-4-(1-methylidene-1,2,5-thiadiazolidin-2-yl)benzamide
CID 144621827
2-chloro-N-(3-isoquinolin-1-yl-4-methylphenyl)-4-(thiazinan-2-yl)benzamide
CID 144621680
N-(4-chloro-3-isoquinolin-1-ylphenyl)-2,4,5-trimethoxybenzamide
CID 71263531
2-chloro-N-[4-chloro-3-(1,6-naphthyridin-5-yl)phenyl]-4-(4,4-dioxo-1,4,3-oxathiazinan-3-yl)benzamide
CID 118463112
N-(4-chloro-3-isoquinolin-1-ylphenyl)-5-methyl-1H-pyrazole-3-carboxamide
CID 70933679
2-acetamido-N-(4-chloro-3-isoquinolin-1-ylphenyl)-4-methylsulfonylbenzamide
CID 70933669
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
N-[4-chloro-3-(3-morpholin-4-yl-2-pyridinyl)phenyl]-4-(3-oxo-1,3,4-oxathiazinan-4-yl)benzamide
CID 144621930

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-(4-chloro-3-isoquinolin-1-ylphenyl)-4-morpholin-4-ylbenzamide?
The IUPAC name of 2-chloro-N-(4-chloro-3-isoquinolin-1-ylphenyl)-4-morpholin-4-ylbenzamide (CID 70933529) is 2-chloro-N-(4-chloro-3-isoquinolin-1-ylphenyl)-4-morpholin-4-ylbenzamide.
What is the SMILES notation for 2-chloro-N-(4-chloro-3-isoquinolin-1-ylphenyl)-4-morpholin-4-ylbenzamide?
The canonical SMILES for 2-chloro-N-(4-chloro-3-isoquinolin-1-ylphenyl)-4-morpholin-4-ylbenzamide is O=C(Nc1ccc(Cl)c(-c2nccc3ccccc23)c1)c1ccc(N2CCOCC2)cc1Cl.
What is the InChIKey of 2-chloro-N-(4-chloro-3-isoquinolin-1-ylphenyl)-4-morpholin-4-ylbenzamide?
The InChIKey is FQJNNFKYWHKAGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21Cl2N3O2/c27-23-8-5-18(15-22(23)25-20-4-2-1-3-17(20)9-10-29-25)30-26(32)21-7-6-19(16-24(21)28)31-11-13-33-14-12-31/h1-10,15-16H,11-14H2,(H,30,32).
What are the key properties of 2-chloro-N-(4-chloro-3-isoquinolin-1-ylphenyl)-4-morpholin-4-ylbenzamide?
2-chloro-N-(4-chloro-3-isoquinolin-1-ylphenyl)-4-morpholin-4-ylbenzamide has a molecular weight of 478.38 g/mol, XLogP of 6.30, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-(4-chloro-3-isoquinolin-1-ylphenyl)-4-morpholin-4-ylbenzamide is sourced from PubChem (CID 70933529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).