methyl 6-bromo-4-(7-nitro-3,4-dihydro-1H-isoquinolin-2-yl)quinoline-2-carboxylate

C20H16BrN3O4 — CID 133350180

IUPACmethyl 6-bromo-4-(7-nitro-3,4-dihydro-1H-isoquinolin-2-yl)quinoline-2-carboxylate
SMILESCOC(=O)c1cc(N2CCc3ccc([N+](=O)[O-])cc3C2)c2cc(Br)ccc2n1
InChIInChI=1S/C20H16BrN3O4/c1-28-20(25)18-10-19(16-9-14(21)3-5-17(16)22-18)23-7-6-12-2-4-15(24(26)27)8-13(12)11-23/h2-5,8-10H,6-7,11H2,1H3
InChIKeyKCBQNJTZDCVJRQ-UHFFFAOYSA-N
MW442.27 g/mol
LogP4.25
Rot. Bonds3

About methyl 6-bromo-4-(7-nitro-3,4-dihydro-1H-isoquinolin-2-yl)quinoline-2-carboxylate

methyl 6-bromo-4-(7-nitro-3,4-dihydro-1H-isoquinolin-2-yl)quinoline-2-carboxylate (PubChem CID 133350180) has the molecular formula C20H16BrN3O4 and a molecular weight of 442.27 g/mol. Its IUPAC name is methyl 6-bromo-4-(7-nitro-3,4-dihydro-1H-isoquinolin-2-yl)quinoline-2-carboxylate.

Molecular Properties

Compound Namemethyl 6-bromo-4-(7-nitro-3,4-dihydro-1H-isoquinolin-2-yl)quinoline-2-carboxylate
PubChem CID133350180
Molecular FormulaC20H16BrN3O4
Molecular Weight442.27 g/mol
Exact Mass441.03
IUPAC Namemethyl 6-bromo-4-(7-nitro-3,4-dihydro-1H-isoquinolin-2-yl)quinoline-2-carboxylate
SMILESCOC(=O)c1cc(N2CCc3ccc([N+](=O)[O-])cc3C2)c2cc(Br)ccc2n1
InChIInChI=1S/C20H16BrN3O4/c1-28-20(25)18-10-19(16-9-14(21)3-5-17(16)22-18)23-7-6-12-2-4-15(24(26)27)8-13(12)11-23/h2-5,8-10H,6-7,11H2,1H3
InChIKeyKCBQNJTZDCVJRQ-UHFFFAOYSA-N
XLogP4.25
TPSA85.57 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.27
LogP ≤ 54.25
H-Bond Donors ≤ 50
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'}

Analyze methyl 6-bromo-4-(7-nitro-3,4-dihydro-1H-isoquinolin-2-yl)quinoline-2-carboxylate with MolForge

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Related Compounds

methyl 4-chloro-2-(7-nitro-3,4-dihydro-1H-isoquinolin-2-yl)-1,3-thiazole-5-carboxylate
CID 133350140
2-(2-fluoro-4-nitrophenyl)-7-methoxy-3,4-dihydro-1H-isoquinoline
CID 133273552
7-nitro-2-(2-nitrophenyl)-3,4-dihydro-1H-isoquinoline
CID 133350232
methyl 6-bromo-4-[(1-methylpiperidin-4-yl)amino]quinoline-2-carboxylate
CID 133383309
methyl 7-nitro-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylate
CID 22219595
dimethyl 4-(5-nitro-1,3-dihydroisoindol-2-yl)benzene-1,2-dicarboxylate
CID 59806885
7-nitro-2-pyrimidin-2-yl-3,4-dihydro-1H-isoquinoline
CID 75378873
4-methoxy-6-nitroquinoline-2-carboxylic acid
CID 676850
1-(7-nitro-3,4-dihydro-1H-isoquinolin-2-yl)ethanone
CID 6425473
7-(7-nitro-3,4-dihydro-1H-isoquinolin-2-yl)thieno[3,2-b]pyridine
CID 133350159
8-nitro-5-(7-nitro-3,4-dihydro-1H-isoquinolin-2-yl)isoquinoline
CID 133350132
N-methyl-2-(7-nitro-3,4-dihydro-1H-isoquinolin-2-yl)pyridine-3-carboxamide
CID 133350124

Frequently Asked Questions

What is the IUPAC name of methyl 6-bromo-4-(7-nitro-3,4-dihydro-1H-isoquinolin-2-yl)quinoline-2-carboxylate?
The IUPAC name of methyl 6-bromo-4-(7-nitro-3,4-dihydro-1H-isoquinolin-2-yl)quinoline-2-carboxylate (CID 133350180) is methyl 6-bromo-4-(7-nitro-3,4-dihydro-1H-isoquinolin-2-yl)quinoline-2-carboxylate.
What is the SMILES notation for methyl 6-bromo-4-(7-nitro-3,4-dihydro-1H-isoquinolin-2-yl)quinoline-2-carboxylate?
The canonical SMILES for methyl 6-bromo-4-(7-nitro-3,4-dihydro-1H-isoquinolin-2-yl)quinoline-2-carboxylate is COC(=O)c1cc(N2CCc3ccc([N+](=O)[O-])cc3C2)c2cc(Br)ccc2n1.
What is the InChIKey of methyl 6-bromo-4-(7-nitro-3,4-dihydro-1H-isoquinolin-2-yl)quinoline-2-carboxylate?
The InChIKey is KCBQNJTZDCVJRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16BrN3O4/c1-28-20(25)18-10-19(16-9-14(21)3-5-17(16)22-18)23-7-6-12-2-4-15(24(26)27)8-13(12)11-23/h2-5,8-10H,6-7,11H2,1H3.
What are the key properties of methyl 6-bromo-4-(7-nitro-3,4-dihydro-1H-isoquinolin-2-yl)quinoline-2-carboxylate?
methyl 6-bromo-4-(7-nitro-3,4-dihydro-1H-isoquinolin-2-yl)quinoline-2-carboxylate has a molecular weight of 442.27 g/mol, XLogP of 4.25, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-bromo-4-(7-nitro-3,4-dihydro-1H-isoquinolin-2-yl)quinoline-2-carboxylate is sourced from PubChem (CID 133350180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).