1-[(5-chloro-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-4-oxoquinolizine-3-carboxylic acid

C20H17ClN2O3 — CID 53324190

IUPAC1-[(5-chloro-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-4-oxoquinolizine-3-carboxylic acid
SMILESO=C(O)c1cc(CN2CCc3c(Cl)cccc3C2)c2ccccn2c1=O
InChIInChI=1S/C20H17ClN2O3/c21-17-5-3-4-13-11-22(9-7-15(13)17)12-14-10-16(20(25)26)19(24)23-8-2-1-6-18(14)23/h1-6,8,10H,7,9,11-12H2,(H,25,26)
InChIKeyZDHPEGSENZRJGA-UHFFFAOYSA-N
MW368.82 g/mol
LogP3.21
Rot. Bonds3

About 1-[(5-chloro-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-4-oxoquinolizine-3-carboxylic acid

1-[(5-chloro-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-4-oxoquinolizine-3-carboxylic acid (PubChem CID 53324190) has the molecular formula C20H17ClN2O3 and a molecular weight of 368.82 g/mol. Its IUPAC name is 1-[(5-chloro-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-4-oxoquinolizine-3-carboxylic acid.

Molecular Properties

Compound Name1-[(5-chloro-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-4-oxoquinolizine-3-carboxylic acid
PubChem CID53324190
Molecular FormulaC20H17ClN2O3
Molecular Weight368.82 g/mol
Exact Mass368.09
IUPAC Name1-[(5-chloro-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-4-oxoquinolizine-3-carboxylic acid
SMILESO=C(O)c1cc(CN2CCc3c(Cl)cccc3C2)c2ccccn2c1=O
InChIInChI=1S/C20H17ClN2O3/c21-17-5-3-4-13-11-22(9-7-15(13)17)12-14-10-16(20(25)26)19(24)23-8-2-1-6-18(14)23/h1-6,8,10H,7,9,11-12H2,(H,25,26)
InChIKeyZDHPEGSENZRJGA-UHFFFAOYSA-N
XLogP3.21
TPSA62.02 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.82
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 1-[(5-chloro-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-4-oxoquinolizine-3-carboxylic acid with MolForge

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Related Compounds

1-[(6-chloro-3,4-dihydroisoquinolin-2(1H)-yl)methyl]-4-oxo-4H-quinolizine-3-carboxylic acid
CID 44232443
1-[(7-chloro-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-4-oxoquinolizine-3-carboxylic acid
CID 44230517
1-[[4-(3-Chlorophenyl)piperidin-1-yl]methyl]-4-oxoquinolizine-3-carboxylic acid
CID 53318903
1-[[4-(4-Chlorophenyl)piperidin-1-yl]methyl]-4-oxoquinolizine-3-carboxylic acid
CID 53318986
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
1-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-4-oxoquinolizine-3-carboxylic acid
CID 44232447
1-[(1-cyclohexyl-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-4-oxoquinolizine-3-carboxylic acid
CID 53326755
1-(2-Chlorobenzyl)-2-oxo-1,2-dihydro-3-pyridinecarboxylic acid
CID 2763480
1-cyclopropyl-8-(3,4-dihydro-1H-isoquinolin-2-yl)-7-fluoro-9-methyl-4-oxo-quinolizine-3-carboxylic acid
CID 488513
1-(2-Chlorobenzyl)-3-carboxy-4,6-dimethylpyrid-2-one
CID 20316353

Frequently Asked Questions

What is the IUPAC name of 1-[(5-chloro-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-4-oxoquinolizine-3-carboxylic acid?
The IUPAC name of 1-[(5-chloro-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-4-oxoquinolizine-3-carboxylic acid (CID 53324190) is 1-[(5-chloro-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-4-oxoquinolizine-3-carboxylic acid.
What is the SMILES notation for 1-[(5-chloro-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-4-oxoquinolizine-3-carboxylic acid?
The canonical SMILES for 1-[(5-chloro-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-4-oxoquinolizine-3-carboxylic acid is O=C(O)c1cc(CN2CCc3c(Cl)cccc3C2)c2ccccn2c1=O.
What is the InChIKey of 1-[(5-chloro-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-4-oxoquinolizine-3-carboxylic acid?
The InChIKey is ZDHPEGSENZRJGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17ClN2O3/c21-17-5-3-4-13-11-22(9-7-15(13)17)12-14-10-16(20(25)26)19(24)23-8-2-1-6-18(14)23/h1-6,8,10H,7,9,11-12H2,(H,25,26).
What are the key properties of 1-[(5-chloro-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-4-oxoquinolizine-3-carboxylic acid?
1-[(5-chloro-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-4-oxoquinolizine-3-carboxylic acid has a molecular weight of 368.82 g/mol, XLogP of 3.21, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5-chloro-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-4-oxoquinolizine-3-carboxylic acid is sourced from PubChem (CID 53324190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).