1-benzyl-4-[3-carbamoyl-5-(2,3-dihydropyridin-2-yl)-2-pyridinyl]-N-[5-(6,7-dimethoxyquinolin-4-yl)oxy-2-pyridinyl]-2-oxo-5-thiophen-2-ylpyridine-3-carboxamide

C44H35N7O6S — CID 67017488

IUPAC1-benzyl-4-[3-carbamoyl-5-(2,3-dihydropyridin-2-yl)-2-pyridinyl]-N-[5-(6,7-dimethoxyquinolin-4-yl)oxy-2-pyridinyl]-2-oxo-5-thiophen-2-ylpyridine-3-carboxamide
SMILESCOc1cc2nccc(Oc3ccc(NC(=O)c4c(-c5ncc(C6CC=CC=N6)cc5C(N)=O)c(-c5cccs5)cn(Cc5ccccc5)c4=O)nc3)c2cc1OC
InChIInChI=1S/C44H35N7O6S/c1-55-35-20-29-33(21-36(35)56-2)47-17-15-34(29)57-28-13-14-38(48-23-28)50-43(53)40-39(41-30(42(45)52)19-27(22-49-41)32-11-6-7-16-46-32)31(37-12-8-18-58-37)25-51(44(40)54)24-26-9-4-3-5-10-26/h3-10,12-23,25,32H,11,24H2,1-2H3,(H2,45,52)(H,48,50,53)
InChIKeyDYBKNEGBHJZJJR-UHFFFAOYSA-N
MW789.87 g/mol
LogP7.86
Rot. Bonds12

About 1-benzyl-4-[3-carbamoyl-5-(2,3-dihydropyridin-2-yl)-2-pyridinyl]-N-[5-(6,7-dimethoxyquinolin-4-yl)oxy-2-pyridinyl]-2-oxo-5-thiophen-2-ylpyridine-3-carboxamide

1-benzyl-4-[3-carbamoyl-5-(2,3-dihydropyridin-2-yl)-2-pyridinyl]-N-[5-(6,7-dimethoxyquinolin-4-yl)oxy-2-pyridinyl]-2-oxo-5-thiophen-2-ylpyridine-3-carboxamide (PubChem CID 67017488) has the molecular formula C44H35N7O6S and a molecular weight of 789.87 g/mol. Its IUPAC name is 1-benzyl-4-[3-carbamoyl-5-(2,3-dihydropyridin-2-yl)-2-pyridinyl]-N-[5-(6,7-dimethoxyquinolin-4-yl)oxy-2-pyridinyl]-2-oxo-5-thiophen-2-ylpyridine-3-carboxamide.

Molecular Properties

Compound Name1-benzyl-4-[3-carbamoyl-5-(2,3-dihydropyridin-2-yl)-2-pyridinyl]-N-[5-(6,7-dimethoxyquinolin-4-yl)oxy-2-pyridinyl]-2-oxo-5-thiophen-2-ylpyridine-3-carboxamide
PubChem CID67017488
Molecular FormulaC44H35N7O6S
Molecular Weight789.87 g/mol
Exact Mass789.24
IUPAC Name1-benzyl-4-[3-carbamoyl-5-(2,3-dihydropyridin-2-yl)-2-pyridinyl]-N-[5-(6,7-dimethoxyquinolin-4-yl)oxy-2-pyridinyl]-2-oxo-5-thiophen-2-ylpyridine-3-carboxamide
SMILESCOc1cc2nccc(Oc3ccc(NC(=O)c4c(-c5ncc(C6CC=CC=N6)cc5C(N)=O)c(-c5cccs5)cn(Cc5ccccc5)c4=O)nc3)c2cc1OC
InChIInChI=1S/C44H35N7O6S/c1-55-35-20-29-33(21-36(35)56-2)47-17-15-34(29)57-28-13-14-38(48-23-28)50-43(53)40-39(41-30(42(45)52)19-27(22-49-41)32-11-6-7-16-46-32)31(37-12-8-18-58-37)25-51(44(40)54)24-26-9-4-3-5-10-26/h3-10,12-23,25,32H,11,24H2,1-2H3,(H2,45,52)(H,48,50,53)
InChIKeyDYBKNEGBHJZJJR-UHFFFAOYSA-N
XLogP7.86
TPSA172.91 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds12
Heavy Atoms58
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500789.87
LogP ≤ 57.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Analyze 1-benzyl-4-[3-carbamoyl-5-(2,3-dihydropyridin-2-yl)-2-pyridinyl]-N-[5-(6,7-dimethoxyquinolin-4-yl)oxy-2-pyridinyl]-2-oxo-5-thiophen-2-ylpyridine-3-carboxamide with MolForge

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Related Compounds

1-benzyl-5-(1,2-dihydropyridin-2-yl)-N-[5-(6,7-dimethoxyquinolin-4-yl)oxy-2-pyridinyl]-2-oxopyridine-3-carboxamide
CID 67376451
1-[5-(6,7-dimethoxyquinolin-4-yl)oxy-2-pyridinyl]-3-(2-phenylethyl)urea
CID 11626442
N-[5-(6,7-dimethoxyquinolin-4-yl)oxy-2-pyridinyl]-2,5-dioxo-1-(3-phenylpropyl)-7,8-dihydro-6H-quinoline-3-carboxamide
CID 121361552
acetic acid;N-[5-(6,7-dimethoxyquinolin-4-yl)oxy-2-pyridinyl]-2,5-dioxo-1-phenyl-7,8-dihydro-6H-quinoline-3-carboxamide
CID 155278187
N-[5-(6,7-dimethoxyquinolin-4-yl)oxy-2-pyridinyl]-2,5-dioxo-1-[(1S)-1-phenylethyl]-7,8-dihydro-6H-quinoline-3-carboxamide
CID 121361531
N-[5-(6,7-dimethoxyquinolin-4-yl)oxy-2-pyridinyl]-2-(oxolan-3-yl)pyrazole-3-carboxamide;methoxyethane
CID 145169594
N-[5-(6,7-dimethoxyquinolin-4-yl)oxy-2-pyridinyl]-3-ethoxy-1-pyridin-3-ylpyrazole-4-carboxamide
CID 122632980
tert-butyl 4-[5-[[5-(6,7-dimethoxyquinolin-4-yl)oxy-2-pyridinyl]carbamoyl]-6-oxo-1-phenyl-3-pyridinyl]-3,6-dihydro-2H-pyridine-1-carboxylate
CID 45275283
2-bromo-N-[5-[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinolin-4-yl]oxy-2-pyridinyl]-1,3-thiazole-4-carboxamide
CID 150731485
4-(cyclopropylmethoxy)-N-[5-(6,7-dimethoxyquinolin-4-yl)oxy-2-pyridinyl]-1-(4-fluoro-2-phenoxyphenyl)pyrazole-3-carboxamide
CID 134392253
N-[5-(6,7-dimethoxyquinolin-4-yl)oxy-2-pyridinyl]-5-(4-fluorophenyl)-1-(oxan-4-yl)-4-oxopyridine-3-carboxamide
CID 139336947
1-(2,2-dimethylpropyl)-N-[5-(7-methoxyquinolin-4-yl)oxy-2-pyridinyl]-5-methyl-3-oxo-2-phenylpyrazole-4-carboxamide
CID 160606209

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-4-[3-carbamoyl-5-(2,3-dihydropyridin-2-yl)-2-pyridinyl]-N-[5-(6,7-dimethoxyquinolin-4-yl)oxy-2-pyridinyl]-2-oxo-5-thiophen-2-ylpyridine-3-carboxamide?
The IUPAC name of 1-benzyl-4-[3-carbamoyl-5-(2,3-dihydropyridin-2-yl)-2-pyridinyl]-N-[5-(6,7-dimethoxyquinolin-4-yl)oxy-2-pyridinyl]-2-oxo-5-thiophen-2-ylpyridine-3-carboxamide (CID 67017488) is 1-benzyl-4-[3-carbamoyl-5-(2,3-dihydropyridin-2-yl)-2-pyridinyl]-N-[5-(6,7-dimethoxyquinolin-4-yl)oxy-2-pyridinyl]-2-oxo-5-thiophen-2-ylpyridine-3-carboxamide.
What is the SMILES notation for 1-benzyl-4-[3-carbamoyl-5-(2,3-dihydropyridin-2-yl)-2-pyridinyl]-N-[5-(6,7-dimethoxyquinolin-4-yl)oxy-2-pyridinyl]-2-oxo-5-thiophen-2-ylpyridine-3-carboxamide?
The canonical SMILES for 1-benzyl-4-[3-carbamoyl-5-(2,3-dihydropyridin-2-yl)-2-pyridinyl]-N-[5-(6,7-dimethoxyquinolin-4-yl)oxy-2-pyridinyl]-2-oxo-5-thiophen-2-ylpyridine-3-carboxamide is COc1cc2nccc(Oc3ccc(NC(=O)c4c(-c5ncc(C6CC=CC=N6)cc5C(N)=O)c(-c5cccs5)cn(Cc5ccccc5)c4=O)nc3)c2cc1OC.
What is the InChIKey of 1-benzyl-4-[3-carbamoyl-5-(2,3-dihydropyridin-2-yl)-2-pyridinyl]-N-[5-(6,7-dimethoxyquinolin-4-yl)oxy-2-pyridinyl]-2-oxo-5-thiophen-2-ylpyridine-3-carboxamide?
The InChIKey is DYBKNEGBHJZJJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H35N7O6S/c1-55-35-20-29-33(21-36(35)56-2)47-17-15-34(29)57-28-13-14-38(48-23-28)50-43(53)40-39(41-30(42(45)52)19-27(22-49-41)32-11-6-7-16-46-32)31(37-12-8-18-58-37)25-51(44(40)54)24-26-9-4-3-5-10-26/h3-10,12-23,25,32H,11,24H2,1-2H3,(H2,45,52)(H,48,50,53).
What are the key properties of 1-benzyl-4-[3-carbamoyl-5-(2,3-dihydropyridin-2-yl)-2-pyridinyl]-N-[5-(6,7-dimethoxyquinolin-4-yl)oxy-2-pyridinyl]-2-oxo-5-thiophen-2-ylpyridine-3-carboxamide?
1-benzyl-4-[3-carbamoyl-5-(2,3-dihydropyridin-2-yl)-2-pyridinyl]-N-[5-(6,7-dimethoxyquinolin-4-yl)oxy-2-pyridinyl]-2-oxo-5-thiophen-2-ylpyridine-3-carboxamide has a molecular weight of 789.87 g/mol, XLogP of 7.86, 12 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-4-[3-carbamoyl-5-(2,3-dihydropyridin-2-yl)-2-pyridinyl]-N-[5-(6,7-dimethoxyquinolin-4-yl)oxy-2-pyridinyl]-2-oxo-5-thiophen-2-ylpyridine-3-carboxamide is sourced from PubChem (CID 67017488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).