N-[[1-[[4-(dimethylcarbamoyl)phenyl]methyl]-2-oxoquinolin-4-yl]methyl]-N-methyl-4-[[5-[[methyl-[4-[(4-oxo-1,2,3-benzotriazin-3-yl)methyl]benzoyl]amino]methyl]-3-oxoisoquinolin-2-yl]methyl]benzamide

C55H48N8O6 — CID 166530345

IUPACN-[[1-[[4-(dimethylcarbamoyl)phenyl]methyl]-2-oxoquinolin-4-yl]methyl]-N-methyl-4-[[5-[[methyl-[4-[(4-oxo-1,2,3-benzotriazin-3-yl)methyl]benzoyl]amino]methyl]-3-oxoisoquinolin-2-yl]methyl]benzamide
SMILESCN(C)C(=O)c1ccc(Cn2c(=O)cc(CN(C)C(=O)c3ccc(Cn4cc5cccc(CN(C)C(=O)c6ccc(Cn7nnc8ccccc8c7=O)cc6)c5cc4=O)cc3)c3ccccc32)cc1
InChIInChI=1S/C55H48N8O6/c1-58(2)52(66)39-22-18-37(19-23-39)31-62-49-15-8-6-12-45(49)44(28-51(62)65)34-60(4)54(68)40-24-16-36(17-25-40)30-61-35-43-11-9-10-42(47(43)29-50(61)64)33-59(3)53(67)41-26-20-38(21-27-41)32-63-55(69)46-13-5-7-14-48(46)56-57-63/h5-29,35H,30-34H2,1-4H3
InChIKeyHSTUEYSWSJEFRV-UHFFFAOYSA-N
MW917.04 g/mol
LogP6.81
Rot. Bonds13

About N-[[1-[[4-(dimethylcarbamoyl)phenyl]methyl]-2-oxoquinolin-4-yl]methyl]-N-methyl-4-[[5-[[methyl-[4-[(4-oxo-1,2,3-benzotriazin-3-yl)methyl]benzoyl]amino]methyl]-3-oxoisoquinolin-2-yl]methyl]benzamide

N-[[1-[[4-(dimethylcarbamoyl)phenyl]methyl]-2-oxoquinolin-4-yl]methyl]-N-methyl-4-[[5-[[methyl-[4-[(4-oxo-1,2,3-benzotriazin-3-yl)methyl]benzoyl]amino]methyl]-3-oxoisoquinolin-2-yl]methyl]benzamide (PubChem CID 166530345) has the molecular formula C55H48N8O6 and a molecular weight of 917.04 g/mol. Its IUPAC name is N-[[1-[[4-(dimethylcarbamoyl)phenyl]methyl]-2-oxoquinolin-4-yl]methyl]-N-methyl-4-[[5-[[methyl-[4-[(4-oxo-1,2,3-benzotriazin-3-yl)methyl]benzoyl]amino]methyl]-3-oxoisoquinolin-2-yl]methyl]benzamide.

Molecular Properties

Compound NameN-[[1-[[4-(dimethylcarbamoyl)phenyl]methyl]-2-oxoquinolin-4-yl]methyl]-N-methyl-4-[[5-[[methyl-[4-[(4-oxo-1,2,3-benzotriazin-3-yl)methyl]benzoyl]amino]methyl]-3-oxoisoquinolin-2-yl]methyl]benzamide
PubChem CID166530345
Molecular FormulaC55H48N8O6
Molecular Weight917.04 g/mol
Exact Mass916.37
IUPAC NameN-[[1-[[4-(dimethylcarbamoyl)phenyl]methyl]-2-oxoquinolin-4-yl]methyl]-N-methyl-4-[[5-[[methyl-[4-[(4-oxo-1,2,3-benzotriazin-3-yl)methyl]benzoyl]amino]methyl]-3-oxoisoquinolin-2-yl]methyl]benzamide
SMILESCN(C)C(=O)c1ccc(Cn2c(=O)cc(CN(C)C(=O)c3ccc(Cn4cc5cccc(CN(C)C(=O)c6ccc(Cn7nnc8ccccc8c7=O)cc6)c5cc4=O)cc3)c3ccccc32)cc1
InChIInChI=1S/C55H48N8O6/c1-58(2)52(66)39-22-18-37(19-23-39)31-62-49-15-8-6-12-45(49)44(28-51(62)65)34-60(4)54(68)40-24-16-36(17-25-40)30-61-35-43-11-9-10-42(47(43)29-50(61)64)33-59(3)53(67)41-26-20-38(21-27-41)32-63-55(69)46-13-5-7-14-48(46)56-57-63/h5-29,35H,30-34H2,1-4H3
InChIKeyHSTUEYSWSJEFRV-UHFFFAOYSA-N
XLogP6.81
TPSA152.71 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds13
Heavy Atoms69
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500917.04
LogP ≤ 56.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Analyze N-[[1-[[4-(dimethylcarbamoyl)phenyl]methyl]-2-oxoquinolin-4-yl]methyl]-N-methyl-4-[[5-[[methyl-[4-[(4-oxo-1,2,3-benzotriazin-3-yl)methyl]benzoyl]amino]methyl]-3-oxoisoquinolin-2-yl]methyl]benzamide with MolForge

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Related Compounds

N,N-dimethyl-4-[(3-oxoisoquinolin-2-yl)methyl]benzamide;N,N-dimethyl-4-[(2-oxoquinolin-1-yl)methyl]benzamide;N,N-dimethyl-4-[(4-oxoquinolin-1-yl)methyl]benzamide
CID 166530374
N-[(2R)-butan-2-yl]-4-[(4-oxo-1,2,3-benzotriazin-3-yl)methyl]benzamide
CID 129359778
N-[(1-benzylpyrazol-4-yl)methyl]-N-methyl-2-(4-oxo-1,2,3-benzotriazin-3-yl)acetamide
CID 17494264
N-[(3,4-dichlorophenyl)methyl]-N-methyl-2-(4-oxo-1,2,3-benzotriazin-3-yl)acetamide
CID 27795536
N-[(4-fluorophenyl)methyl]-4-[(4-oxo-1,2,3-benzotriazin-3-yl)methyl]benzamide
CID 23770253
N-benzyl-N-methyl-11-oxopyrido[2,1-b]quinazoline-8-carboxamide
CID 3297403
methyl 3-[(4-oxo-1,2,3-benzotriazin-3-yl)methyl]benzoate
CID 1266769
4-(benzotriazol-1-ylmethyl)-N-methyl-N-[(4-prop-2-enoxyphenyl)methyl]benzamide
CID 9090759
N-[2-(3,4-dimethoxyphenyl)ethyl]-4-[(4-oxo-1,2,3-benzotriazin-3-yl)methyl]benzamide
CID 22589914
N-[2-(diethylamino)-2-oxoethyl]-N-methyl-2-(4-oxo-1,2,3-benzotriazin-3-yl)acetamide
CID 8879212
4-(benzotriazol-1-ylmethyl)-N-[2-(4-methoxyphenoxy)ethyl]-N-methylbenzamide
CID 17406064
N-methyl-4-[[methyl-[(4-oxo-1,2,3-benzotriazin-3-yl)methyl]amino]methyl]benzamide
CID 9323479

Frequently Asked Questions

What is the IUPAC name of N-[[1-[[4-(dimethylcarbamoyl)phenyl]methyl]-2-oxoquinolin-4-yl]methyl]-N-methyl-4-[[5-[[methyl-[4-[(4-oxo-1,2,3-benzotriazin-3-yl)methyl]benzoyl]amino]methyl]-3-oxoisoquinolin-2-yl]methyl]benzamide?
The IUPAC name of N-[[1-[[4-(dimethylcarbamoyl)phenyl]methyl]-2-oxoquinolin-4-yl]methyl]-N-methyl-4-[[5-[[methyl-[4-[(4-oxo-1,2,3-benzotriazin-3-yl)methyl]benzoyl]amino]methyl]-3-oxoisoquinolin-2-yl]methyl]benzamide (CID 166530345) is N-[[1-[[4-(dimethylcarbamoyl)phenyl]methyl]-2-oxoquinolin-4-yl]methyl]-N-methyl-4-[[5-[[methyl-[4-[(4-oxo-1,2,3-benzotriazin-3-yl)methyl]benzoyl]amino]methyl]-3-oxoisoquinolin-2-yl]methyl]benzamide.
What is the SMILES notation for N-[[1-[[4-(dimethylcarbamoyl)phenyl]methyl]-2-oxoquinolin-4-yl]methyl]-N-methyl-4-[[5-[[methyl-[4-[(4-oxo-1,2,3-benzotriazin-3-yl)methyl]benzoyl]amino]methyl]-3-oxoisoquinolin-2-yl]methyl]benzamide?
The canonical SMILES for N-[[1-[[4-(dimethylcarbamoyl)phenyl]methyl]-2-oxoquinolin-4-yl]methyl]-N-methyl-4-[[5-[[methyl-[4-[(4-oxo-1,2,3-benzotriazin-3-yl)methyl]benzoyl]amino]methyl]-3-oxoisoquinolin-2-yl]methyl]benzamide is CN(C)C(=O)c1ccc(Cn2c(=O)cc(CN(C)C(=O)c3ccc(Cn4cc5cccc(CN(C)C(=O)c6ccc(Cn7nnc8ccccc8c7=O)cc6)c5cc4=O)cc3)c3ccccc32)cc1.
What is the InChIKey of N-[[1-[[4-(dimethylcarbamoyl)phenyl]methyl]-2-oxoquinolin-4-yl]methyl]-N-methyl-4-[[5-[[methyl-[4-[(4-oxo-1,2,3-benzotriazin-3-yl)methyl]benzoyl]amino]methyl]-3-oxoisoquinolin-2-yl]methyl]benzamide?
The InChIKey is HSTUEYSWSJEFRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C55H48N8O6/c1-58(2)52(66)39-22-18-37(19-23-39)31-62-49-15-8-6-12-45(49)44(28-51(62)65)34-60(4)54(68)40-24-16-36(17-25-40)30-61-35-43-11-9-10-42(47(43)29-50(61)64)33-59(3)53(67)41-26-20-38(21-27-41)32-63-55(69)46-13-5-7-14-48(46)56-57-63/h5-29,35H,30-34H2,1-4H3.
What are the key properties of N-[[1-[[4-(dimethylcarbamoyl)phenyl]methyl]-2-oxoquinolin-4-yl]methyl]-N-methyl-4-[[5-[[methyl-[4-[(4-oxo-1,2,3-benzotriazin-3-yl)methyl]benzoyl]amino]methyl]-3-oxoisoquinolin-2-yl]methyl]benzamide?
N-[[1-[[4-(dimethylcarbamoyl)phenyl]methyl]-2-oxoquinolin-4-yl]methyl]-N-methyl-4-[[5-[[methyl-[4-[(4-oxo-1,2,3-benzotriazin-3-yl)methyl]benzoyl]amino]methyl]-3-oxoisoquinolin-2-yl]methyl]benzamide has a molecular weight of 917.04 g/mol, XLogP of 6.81, 13 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-[[4-(dimethylcarbamoyl)phenyl]methyl]-2-oxoquinolin-4-yl]methyl]-N-methyl-4-[[5-[[methyl-[4-[(4-oxo-1,2,3-benzotriazin-3-yl)methyl]benzoyl]amino]methyl]-3-oxoisoquinolin-2-yl]methyl]benzamide is sourced from PubChem (CID 166530345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).