1-[(6-bromo-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-4-oxoquinolizine-3-carboxylic acid

C20H17BrN2O3 — CID 53322867

IUPAC1-[(6-bromo-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-4-oxoquinolizine-3-carboxylic acid
SMILESO=C(O)c1cc(CN2CCc3cc(Br)ccc3C2)c2ccccn2c1=O
InChIInChI=1S/C20H17BrN2O3/c21-16-5-4-14-11-22(8-6-13(14)9-16)12-15-10-17(20(25)26)19(24)23-7-2-1-3-18(15)23/h1-5,7,9-10H,6,8,11-12H2,(H,25,26)
InChIKeyOSKRCRJGROWIPU-UHFFFAOYSA-N
MW413.27 g/mol
LogP3.32
Rot. Bonds3

About 1-[(6-bromo-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-4-oxoquinolizine-3-carboxylic acid

1-[(6-bromo-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-4-oxoquinolizine-3-carboxylic acid (PubChem CID 53322867) has the molecular formula C20H17BrN2O3 and a molecular weight of 413.27 g/mol. Its IUPAC name is 1-[(6-bromo-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-4-oxoquinolizine-3-carboxylic acid.

Molecular Properties

Compound Name1-[(6-bromo-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-4-oxoquinolizine-3-carboxylic acid
PubChem CID53322867
Molecular FormulaC20H17BrN2O3
Molecular Weight413.27 g/mol
Exact Mass412.04
IUPAC Name1-[(6-bromo-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-4-oxoquinolizine-3-carboxylic acid
SMILESO=C(O)c1cc(CN2CCc3cc(Br)ccc3C2)c2ccccn2c1=O
InChIInChI=1S/C20H17BrN2O3/c21-16-5-4-14-11-22(8-6-13(14)9-16)12-15-10-17(20(25)26)19(24)23-7-2-1-3-18(15)23/h1-5,7,9-10H,6,8,11-12H2,(H,25,26)
InChIKeyOSKRCRJGROWIPU-UHFFFAOYSA-N
XLogP3.32
TPSA62.02 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.27
LogP ≤ 53.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 1-[(6-bromo-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-4-oxoquinolizine-3-carboxylic acid with MolForge

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Related Compounds

4-oxo-1-[(1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)methyl]quinolizine-3-carboxylic acid
CID 53322868
1-[(6-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-4-oxoquinolizine-3-carboxylic acid
CID 53324031
1-[(6-methyl-3,4-dihydroisoquinolin-2(1H)-yl)methyl]-4-oxo-4H-quinolizine-3-carboxylic acid
CID 53322866
9-Bromo-6-methyl-2-oxo-6,7-dihydrobenzo[a]quinolizine-3-carboxylic acid
CID 118251692
1-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-4-oxoquinolizine-3-carboxylic acid
CID 44232447
1-[[4-(4-Bromophenyl)piperidin-1-yl]methyl]-4-oxoquinolizine-3-carboxylic acid
CID 53321534
1-cyclopropyl-8-(3,4-dihydro-1H-isoquinolin-2-yl)-7-fluoro-9-methyl-4-oxo-quinolizine-3-carboxylic acid
CID 488513
1-[(1-cyclohexyl-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-4-oxoquinolizine-3-carboxylic acid
CID 53326755
1-[(7-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-4-oxoquinolizine-3-carboxylic acid
CID 44232449
1-[(3-Bromophenyl)methyl]-6-methyl-2-oxopyridine-3-carboxylic acid
CID 20316377
4-Oxo-6,7-dihydropyrido[2,1,a]isoquinoline-3-carboxylic acid
CID 22266462
1-[(2-Methylspiro[1,3-dihydroisoquinoline-4,4'-piperidine]-1'-yl)methyl]-4-oxoquinolizine-3-carboxylic acid
CID 44188039

Frequently Asked Questions

What is the IUPAC name of 1-[(6-bromo-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-4-oxoquinolizine-3-carboxylic acid?
The IUPAC name of 1-[(6-bromo-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-4-oxoquinolizine-3-carboxylic acid (CID 53322867) is 1-[(6-bromo-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-4-oxoquinolizine-3-carboxylic acid.
What is the SMILES notation for 1-[(6-bromo-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-4-oxoquinolizine-3-carboxylic acid?
The canonical SMILES for 1-[(6-bromo-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-4-oxoquinolizine-3-carboxylic acid is O=C(O)c1cc(CN2CCc3cc(Br)ccc3C2)c2ccccn2c1=O.
What is the InChIKey of 1-[(6-bromo-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-4-oxoquinolizine-3-carboxylic acid?
The InChIKey is OSKRCRJGROWIPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17BrN2O3/c21-16-5-4-14-11-22(8-6-13(14)9-16)12-15-10-17(20(25)26)19(24)23-7-2-1-3-18(15)23/h1-5,7,9-10H,6,8,11-12H2,(H,25,26).
What are the key properties of 1-[(6-bromo-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-4-oxoquinolizine-3-carboxylic acid?
1-[(6-bromo-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-4-oxoquinolizine-3-carboxylic acid has a molecular weight of 413.27 g/mol, XLogP of 3.32, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(6-bromo-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-4-oxoquinolizine-3-carboxylic acid is sourced from PubChem (CID 53322867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).