methyl 2-[[4-(8-bromo-3,4-dihydro-1H-isoquinolin-2-yl)-3-nitrobenzoyl]amino]acetate

C19H18BrN3O5 — CID 133309008

IUPACmethyl 2-[[4-(8-bromo-3,4-dihydro-1H-isoquinolin-2-yl)-3-nitrobenzoyl]amino]acetate
SMILESCOC(=O)CNC(=O)c1ccc(N2CCc3cccc(Br)c3C2)c([N+](=O)[O-])c1
InChIInChI=1S/C19H18BrN3O5/c1-28-18(24)10-21-19(25)13-5-6-16(17(9-13)23(26)27)22-8-7-12-3-2-4-15(20)14(12)11-22/h2-6,9H,7-8,10-11H2,1H3,(H,21,25)
InChIKeyUAQWGTQKCPCYEJ-UHFFFAOYSA-N
MW448.27 g/mol
LogP2.82
Rot. Bonds5

About methyl 2-[[4-(8-bromo-3,4-dihydro-1H-isoquinolin-2-yl)-3-nitrobenzoyl]amino]acetate

methyl 2-[[4-(8-bromo-3,4-dihydro-1H-isoquinolin-2-yl)-3-nitrobenzoyl]amino]acetate (PubChem CID 133309008) has the molecular formula C19H18BrN3O5 and a molecular weight of 448.27 g/mol. Its IUPAC name is methyl 2-[[4-(8-bromo-3,4-dihydro-1H-isoquinolin-2-yl)-3-nitrobenzoyl]amino]acetate.

Molecular Properties

Compound Namemethyl 2-[[4-(8-bromo-3,4-dihydro-1H-isoquinolin-2-yl)-3-nitrobenzoyl]amino]acetate
PubChem CID133309008
Molecular FormulaC19H18BrN3O5
Molecular Weight448.27 g/mol
Exact Mass447.04
IUPAC Namemethyl 2-[[4-(8-bromo-3,4-dihydro-1H-isoquinolin-2-yl)-3-nitrobenzoyl]amino]acetate
SMILESCOC(=O)CNC(=O)c1ccc(N2CCc3cccc(Br)c3C2)c([N+](=O)[O-])c1
InChIInChI=1S/C19H18BrN3O5/c1-28-18(24)10-21-19(25)13-5-6-16(17(9-13)23(26)27)22-8-7-12-3-2-4-15(20)14(12)11-22/h2-6,9H,7-8,10-11H2,1H3,(H,21,25)
InChIKeyUAQWGTQKCPCYEJ-UHFFFAOYSA-N
XLogP2.82
TPSA101.78 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.27
LogP ≤ 52.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-[[4-(6-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)-3-nitrobenzoyl]amino]acetate
CID 133422420
1-[4-[(2-methoxy-2-oxoethyl)carbamoyl]-2-nitrophenyl]azetidine-3-carboxylic acid
CID 122064617
1-[4-[(2-methoxy-2-oxoethyl)carbamoyl]-2-nitrophenyl]pyrrolidine-2-carboxylic acid
CID 122058973
2-(8-bromo-3,4-dihydro-1H-isoquinolin-2-yl)-N-methyl-5-nitrobenzamide
CID 133309071
1-[4-[(2-methoxy-2-oxoethyl)carbamoyl]-2-nitrophenyl]-5-methylpiperidine-3-carboxylic acid
CID 122106972
methyl 2-[(4-methyl-3-nitrobenzoyl)amino]acetate
CID 3422808
N-ethyl-4-morpholin-4-yl-3-nitrobenzamide
CID 18162145
[4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-nitrophenyl]-phenylmethanone
CID 15205892
methyl 4-(2,3-dihydroindol-1-yl)-3-nitrobenzoate
CID 23961339
N-(2-amino-2-methylpropyl)-3-nitro-4-pyrrolidin-1-ylbenzamide
CID 119627218
methyl 3-[[4-(3,5-dimethylpiperidin-1-yl)-3-nitrobenzoyl]amino]propanoate
CID 78773032
methyl 2-[[4-(cyclopent-3-en-1-ylamino)-3-nitrobenzoyl]amino]acetate
CID 133362138

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[4-(8-bromo-3,4-dihydro-1H-isoquinolin-2-yl)-3-nitrobenzoyl]amino]acetate?
The IUPAC name of methyl 2-[[4-(8-bromo-3,4-dihydro-1H-isoquinolin-2-yl)-3-nitrobenzoyl]amino]acetate (CID 133309008) is methyl 2-[[4-(8-bromo-3,4-dihydro-1H-isoquinolin-2-yl)-3-nitrobenzoyl]amino]acetate.
What is the SMILES notation for methyl 2-[[4-(8-bromo-3,4-dihydro-1H-isoquinolin-2-yl)-3-nitrobenzoyl]amino]acetate?
The canonical SMILES for methyl 2-[[4-(8-bromo-3,4-dihydro-1H-isoquinolin-2-yl)-3-nitrobenzoyl]amino]acetate is COC(=O)CNC(=O)c1ccc(N2CCc3cccc(Br)c3C2)c([N+](=O)[O-])c1.
What is the InChIKey of methyl 2-[[4-(8-bromo-3,4-dihydro-1H-isoquinolin-2-yl)-3-nitrobenzoyl]amino]acetate?
The InChIKey is UAQWGTQKCPCYEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18BrN3O5/c1-28-18(24)10-21-19(25)13-5-6-16(17(9-13)23(26)27)22-8-7-12-3-2-4-15(20)14(12)11-22/h2-6,9H,7-8,10-11H2,1H3,(H,21,25).
What are the key properties of methyl 2-[[4-(8-bromo-3,4-dihydro-1H-isoquinolin-2-yl)-3-nitrobenzoyl]amino]acetate?
methyl 2-[[4-(8-bromo-3,4-dihydro-1H-isoquinolin-2-yl)-3-nitrobenzoyl]amino]acetate has a molecular weight of 448.27 g/mol, XLogP of 2.82, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[4-(8-bromo-3,4-dihydro-1H-isoquinolin-2-yl)-3-nitrobenzoyl]amino]acetate is sourced from PubChem (CID 133309008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).