6-[3-[[benzotriazole-1-carbonyl-(1,3-dioxoisoindol-2-yl)amino]methyl]phenyl]-N-(1,3-dioxoisoindol-2-yl)-N-methylbenzotriazole-1-carboxamide

C38H24N10O6 — CID 155280788

IUPAC6-[3-[[benzotriazole-1-carbonyl-(1,3-dioxoisoindol-2-yl)amino]methyl]phenyl]-N-(1,3-dioxoisoindol-2-yl)-N-methylbenzotriazole-1-carboxamide
SMILESCN(C(=O)n1nnc2ccc(-c3cccc(CN(C(=O)n4nnc5ccccc54)N4C(=O)c5ccccc5C4=O)c3)cc21)N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C38H24N10O6/c1-43(47-33(49)25-11-2-3-12-26(25)34(47)50)37(53)46-32-20-24(17-18-30(32)40-42-46)23-10-8-9-22(19-23)21-44(38(54)45-31-16-7-6-15-29(31)39-41-45)48-35(51)27-13-4-5-14-28(27)36(48)52/h2-20H,21H2,1H3
InChIKeyJWBGPPGBUOEAIZ-UHFFFAOYSA-N
MW716.67 g/mol
LogP4.64
Rot. Bonds5

About 6-[3-[[benzotriazole-1-carbonyl-(1,3-dioxoisoindol-2-yl)amino]methyl]phenyl]-N-(1,3-dioxoisoindol-2-yl)-N-methylbenzotriazole-1-carboxamide

6-[3-[[benzotriazole-1-carbonyl-(1,3-dioxoisoindol-2-yl)amino]methyl]phenyl]-N-(1,3-dioxoisoindol-2-yl)-N-methylbenzotriazole-1-carboxamide (PubChem CID 155280788) has the molecular formula C38H24N10O6 and a molecular weight of 716.67 g/mol. Its IUPAC name is 6-[3-[[benzotriazole-1-carbonyl-(1,3-dioxoisoindol-2-yl)amino]methyl]phenyl]-N-(1,3-dioxoisoindol-2-yl)-N-methylbenzotriazole-1-carboxamide.

Molecular Properties

Compound Name6-[3-[[benzotriazole-1-carbonyl-(1,3-dioxoisoindol-2-yl)amino]methyl]phenyl]-N-(1,3-dioxoisoindol-2-yl)-N-methylbenzotriazole-1-carboxamide
PubChem CID155280788
Molecular FormulaC38H24N10O6
Molecular Weight716.67 g/mol
Exact Mass716.19
IUPAC Name6-[3-[[benzotriazole-1-carbonyl-(1,3-dioxoisoindol-2-yl)amino]methyl]phenyl]-N-(1,3-dioxoisoindol-2-yl)-N-methylbenzotriazole-1-carboxamide
SMILESCN(C(=O)n1nnc2ccc(-c3cccc(CN(C(=O)n4nnc5ccccc54)N4C(=O)c5ccccc5C4=O)c3)cc21)N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C38H24N10O6/c1-43(47-33(49)25-11-2-3-12-26(25)34(47)50)37(53)46-32-20-24(17-18-30(32)40-42-46)23-10-8-9-22(19-23)21-44(38(54)45-31-16-7-6-15-29(31)39-41-45)48-35(51)27-13-4-5-14-28(27)36(48)52/h2-20H,21H2,1H3
InChIKeyJWBGPPGBUOEAIZ-UHFFFAOYSA-N
XLogP4.64
TPSA176.80 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds5
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500716.67
LogP ≤ 54.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze 6-[3-[[benzotriazole-1-carbonyl-(1,3-dioxoisoindol-2-yl)amino]methyl]phenyl]-N-(1,3-dioxoisoindol-2-yl)-N-methylbenzotriazole-1-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-(1,3-dioxoisoindol-2-yl)-N-propan-2-ylbenzotriazole-1-carboxamide
CID 155280774
2-[1-(benzotriazol-1-yl)-4-methyl-1-oxopentan-2-yl]isoindole-1,3-dione
CID 4827047
S-ethyl N-benzyl-N-(1,3-dioxoisoindol-2-yl)carbamothioate
CID 155280964
N-ethyl-N-phenylbenzotriazole-1-carboxamide
CID 66688521
benzotriazol-1-yl N-(3-amino-3-oxopropyl)-N-(1,3-dioxoisoindol-2-yl)carbamate
CID 155638403
benzotriazol-1-yl-(3-phenyl-2-phenylmethoxyphenyl)methanone
CID 25068065
5-(3-carbamoylphenyl)-N-cyclohexyl-N-methylbenzotriazole-1-carboxamide
CID 66682673
6-chloro-N-methyl-N-phenylbenzotriazole-1-carboxamide
CID 66682959
(1,3-dioxoisoindol-2-yl)-methylcarbamic acid
CID 70639006
N-benzyl-N-(1,3-dioxoisoindol-2-yl)-3-methylimidazol-3-ium-1-carboxamide
CID 155280782
2-(benzotriazol-1-yl)prop-2-enoic acid
CID 174497195
(2S)-3-(benzotriazol-1-yl)-2-methylpropanamide
CID 139088366

Frequently Asked Questions

What is the IUPAC name of 6-[3-[[benzotriazole-1-carbonyl-(1,3-dioxoisoindol-2-yl)amino]methyl]phenyl]-N-(1,3-dioxoisoindol-2-yl)-N-methylbenzotriazole-1-carboxamide?
The IUPAC name of 6-[3-[[benzotriazole-1-carbonyl-(1,3-dioxoisoindol-2-yl)amino]methyl]phenyl]-N-(1,3-dioxoisoindol-2-yl)-N-methylbenzotriazole-1-carboxamide (CID 155280788) is 6-[3-[[benzotriazole-1-carbonyl-(1,3-dioxoisoindol-2-yl)amino]methyl]phenyl]-N-(1,3-dioxoisoindol-2-yl)-N-methylbenzotriazole-1-carboxamide.
What is the SMILES notation for 6-[3-[[benzotriazole-1-carbonyl-(1,3-dioxoisoindol-2-yl)amino]methyl]phenyl]-N-(1,3-dioxoisoindol-2-yl)-N-methylbenzotriazole-1-carboxamide?
The canonical SMILES for 6-[3-[[benzotriazole-1-carbonyl-(1,3-dioxoisoindol-2-yl)amino]methyl]phenyl]-N-(1,3-dioxoisoindol-2-yl)-N-methylbenzotriazole-1-carboxamide is CN(C(=O)n1nnc2ccc(-c3cccc(CN(C(=O)n4nnc5ccccc54)N4C(=O)c5ccccc5C4=O)c3)cc21)N1C(=O)c2ccccc2C1=O.
What is the InChIKey of 6-[3-[[benzotriazole-1-carbonyl-(1,3-dioxoisoindol-2-yl)amino]methyl]phenyl]-N-(1,3-dioxoisoindol-2-yl)-N-methylbenzotriazole-1-carboxamide?
The InChIKey is JWBGPPGBUOEAIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H24N10O6/c1-43(47-33(49)25-11-2-3-12-26(25)34(47)50)37(53)46-32-20-24(17-18-30(32)40-42-46)23-10-8-9-22(19-23)21-44(38(54)45-31-16-7-6-15-29(31)39-41-45)48-35(51)27-13-4-5-14-28(27)36(48)52/h2-20H,21H2,1H3.
What are the key properties of 6-[3-[[benzotriazole-1-carbonyl-(1,3-dioxoisoindol-2-yl)amino]methyl]phenyl]-N-(1,3-dioxoisoindol-2-yl)-N-methylbenzotriazole-1-carboxamide?
6-[3-[[benzotriazole-1-carbonyl-(1,3-dioxoisoindol-2-yl)amino]methyl]phenyl]-N-(1,3-dioxoisoindol-2-yl)-N-methylbenzotriazole-1-carboxamide has a molecular weight of 716.67 g/mol, XLogP of 4.64, 5 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[3-[[benzotriazole-1-carbonyl-(1,3-dioxoisoindol-2-yl)amino]methyl]phenyl]-N-(1,3-dioxoisoindol-2-yl)-N-methylbenzotriazole-1-carboxamide is sourced from PubChem (CID 155280788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).