3-[4-bromo-6,6-dimethyl-2-(4-methyl-3-nitrophenyl)-7,9-dioxo-1H-imidazo[4,5-h]isoquinolin-8-yl]propyl-[2-(3,4-dimethoxyphenyl)-3,3-dimethylbutyl]carbamic acid

C37H42BrN5O8 — CID 69452339

IUPAC3-[4-bromo-6,6-dimethyl-2-(4-methyl-3-nitrophenyl)-7,9-dioxo-1H-imidazo[4,5-h]isoquinolin-8-yl]propyl-[2-(3,4-dimethoxyphenyl)-3,3-dimethylbutyl]carbamic acid
SMILESCOc1ccc(C(CN(CCCN2C(=O)c3c(cc(Br)c4nc(-c5ccc(C)c([N+](=O)[O-])c5)[nH]c34)C(C)(C)C2=O)C(=O)O)C(C)(C)C)cc1OC
InChIInChI=1S/C37H42BrN5O8/c1-20-10-11-22(16-26(20)43(48)49)32-39-30-25(38)18-23-29(31(30)40-32)33(44)42(34(45)37(23,5)6)15-9-14-41(35(46)47)19-24(36(2,3)4)21-12-13-27(50-7)28(17-21)51-8/h10-13,16-18,24H,9,14-15,19H2,1-8H3,(H,39,40)(H,46,47)
InChIKeyOOXDNLULVFIKMN-UHFFFAOYSA-N
MW764.67 g/mol
LogP7.69
Rot. Bonds11

About 3-[4-bromo-6,6-dimethyl-2-(4-methyl-3-nitrophenyl)-7,9-dioxo-1H-imidazo[4,5-h]isoquinolin-8-yl]propyl-[2-(3,4-dimethoxyphenyl)-3,3-dimethylbutyl]carbamic acid

3-[4-bromo-6,6-dimethyl-2-(4-methyl-3-nitrophenyl)-7,9-dioxo-1H-imidazo[4,5-h]isoquinolin-8-yl]propyl-[2-(3,4-dimethoxyphenyl)-3,3-dimethylbutyl]carbamic acid (PubChem CID 69452339) has the molecular formula C37H42BrN5O8 and a molecular weight of 764.67 g/mol. Its IUPAC name is 3-[4-bromo-6,6-dimethyl-2-(4-methyl-3-nitrophenyl)-7,9-dioxo-1H-imidazo[4,5-h]isoquinolin-8-yl]propyl-[2-(3,4-dimethoxyphenyl)-3,3-dimethylbutyl]carbamic acid.

Molecular Properties

Compound Name3-[4-bromo-6,6-dimethyl-2-(4-methyl-3-nitrophenyl)-7,9-dioxo-1H-imidazo[4,5-h]isoquinolin-8-yl]propyl-[2-(3,4-dimethoxyphenyl)-3,3-dimethylbutyl]carbamic acid
PubChem CID69452339
Molecular FormulaC37H42BrN5O8
Molecular Weight764.67 g/mol
Exact Mass763.22
IUPAC Name3-[4-bromo-6,6-dimethyl-2-(4-methyl-3-nitrophenyl)-7,9-dioxo-1H-imidazo[4,5-h]isoquinolin-8-yl]propyl-[2-(3,4-dimethoxyphenyl)-3,3-dimethylbutyl]carbamic acid
SMILESCOc1ccc(C(CN(CCCN2C(=O)c3c(cc(Br)c4nc(-c5ccc(C)c([N+](=O)[O-])c5)[nH]c34)C(C)(C)C2=O)C(=O)O)C(C)(C)C)cc1OC
InChIInChI=1S/C37H42BrN5O8/c1-20-10-11-22(16-26(20)43(48)49)32-39-30-25(38)18-23-29(31(30)40-32)33(44)42(34(45)37(23,5)6)15-9-14-41(35(46)47)19-24(36(2,3)4)21-12-13-27(50-7)28(17-21)51-8/h10-13,16-18,24H,9,14-15,19H2,1-8H3,(H,39,40)(H,46,47)
InChIKeyOOXDNLULVFIKMN-UHFFFAOYSA-N
XLogP7.69
TPSA168.20 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500764.67
LogP ≤ 57.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

8-[3-[2-(3,4-dimethoxyphenyl)ethylamino]propyl]-4-hydroxy-6,6-dimethyl-2-(4-methyl-3-nitrophenyl)-3H-imidazo[4,5-h]isoquinoline-7,9-dione
CID 11261931
(3,4-dimethoxyphenyl)-(4-methyl-3-nitrophenyl)methanol
CID 91678407
[5-(3,4-dimethoxyphenyl)-1,2-oxazol-3-yl]methyl 4-methyl-3-nitrobenzoate
CID 16870087
N-[1-(3,4-dimethoxyphenyl)propyl]-4-methyl-3-nitrobenzamide
CID 132653990
ethyl 6-(4-methoxyphenyl)-4-(4-methyl-3-nitrophenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 110842873
ethyl (2Z,5R)-5-(3,4-dimethoxyphenyl)-7-methyl-2-[[5-(4-methyl-3-nitrophenyl)furan-2-yl]methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 2298019
ethyl (2Z)-5-(3,4-dimethoxyphenyl)-7-methyl-2-[[5-(4-methyl-3-nitrophenyl)furan-2-yl]methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 5343864
(3R)-3-(3,4-dimethoxyphenyl)-4-methyl-4-nitro-1-phenylpentan-1-one
CID 101184132
ethyl (2Z)-5-(3,4-dimethoxyphenyl)-2-[[5-(4-methyl-3-nitrophenyl)furan-2-yl]methylidene]-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 21207764
(R)-(4-methyl-3-nitrophenyl)-(4-methylphenyl)methanol
CID 100803998
2-[2-(4-methyl-3-nitrophenyl)-1H-imidazol-5-yl]ethanamine
CID 24764108
3-(3,4-dimethoxyphenyl)-3-[(1-methyl-4-nitropyrazole-3-carbonyl)amino]propanoic acid
CID 120684284

Frequently Asked Questions

What is the IUPAC name of 3-[4-bromo-6,6-dimethyl-2-(4-methyl-3-nitrophenyl)-7,9-dioxo-1H-imidazo[4,5-h]isoquinolin-8-yl]propyl-[2-(3,4-dimethoxyphenyl)-3,3-dimethylbutyl]carbamic acid?
The IUPAC name of 3-[4-bromo-6,6-dimethyl-2-(4-methyl-3-nitrophenyl)-7,9-dioxo-1H-imidazo[4,5-h]isoquinolin-8-yl]propyl-[2-(3,4-dimethoxyphenyl)-3,3-dimethylbutyl]carbamic acid (CID 69452339) is 3-[4-bromo-6,6-dimethyl-2-(4-methyl-3-nitrophenyl)-7,9-dioxo-1H-imidazo[4,5-h]isoquinolin-8-yl]propyl-[2-(3,4-dimethoxyphenyl)-3,3-dimethylbutyl]carbamic acid.
What is the SMILES notation for 3-[4-bromo-6,6-dimethyl-2-(4-methyl-3-nitrophenyl)-7,9-dioxo-1H-imidazo[4,5-h]isoquinolin-8-yl]propyl-[2-(3,4-dimethoxyphenyl)-3,3-dimethylbutyl]carbamic acid?
The canonical SMILES for 3-[4-bromo-6,6-dimethyl-2-(4-methyl-3-nitrophenyl)-7,9-dioxo-1H-imidazo[4,5-h]isoquinolin-8-yl]propyl-[2-(3,4-dimethoxyphenyl)-3,3-dimethylbutyl]carbamic acid is COc1ccc(C(CN(CCCN2C(=O)c3c(cc(Br)c4nc(-c5ccc(C)c([N+](=O)[O-])c5)[nH]c34)C(C)(C)C2=O)C(=O)O)C(C)(C)C)cc1OC.
What is the InChIKey of 3-[4-bromo-6,6-dimethyl-2-(4-methyl-3-nitrophenyl)-7,9-dioxo-1H-imidazo[4,5-h]isoquinolin-8-yl]propyl-[2-(3,4-dimethoxyphenyl)-3,3-dimethylbutyl]carbamic acid?
The InChIKey is OOXDNLULVFIKMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H42BrN5O8/c1-20-10-11-22(16-26(20)43(48)49)32-39-30-25(38)18-23-29(31(30)40-32)33(44)42(34(45)37(23,5)6)15-9-14-41(35(46)47)19-24(36(2,3)4)21-12-13-27(50-7)28(17-21)51-8/h10-13,16-18,24H,9,14-15,19H2,1-8H3,(H,39,40)(H,46,47).
What are the key properties of 3-[4-bromo-6,6-dimethyl-2-(4-methyl-3-nitrophenyl)-7,9-dioxo-1H-imidazo[4,5-h]isoquinolin-8-yl]propyl-[2-(3,4-dimethoxyphenyl)-3,3-dimethylbutyl]carbamic acid?
3-[4-bromo-6,6-dimethyl-2-(4-methyl-3-nitrophenyl)-7,9-dioxo-1H-imidazo[4,5-h]isoquinolin-8-yl]propyl-[2-(3,4-dimethoxyphenyl)-3,3-dimethylbutyl]carbamic acid has a molecular weight of 764.67 g/mol, XLogP of 7.69, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-bromo-6,6-dimethyl-2-(4-methyl-3-nitrophenyl)-7,9-dioxo-1H-imidazo[4,5-h]isoquinolin-8-yl]propyl-[2-(3,4-dimethoxyphenyl)-3,3-dimethylbutyl]carbamic acid is sourced from PubChem (CID 69452339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).