4-oxo-1-[(6-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)methyl]quinolizine-3-carboxylic acid

C26H22N2O3 — CID 53318822

IUPAC4-oxo-1-[(6-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)methyl]quinolizine-3-carboxylic acid
SMILESO=C(O)c1cc(CN2CCc3cc(-c4ccccc4)ccc3C2)c2ccccn2c1=O
InChIInChI=1S/C26H22N2O3/c29-25-23(26(30)31)15-22(24-8-4-5-12-28(24)25)17-27-13-11-20-14-19(9-10-21(20)16-27)18-6-2-1-3-7-18/h1-10,12,14-15H,11,13,16-17H2,(H,30,31)
InChIKeyGQPRUNWFAANHII-UHFFFAOYSA-N
MW410.47 g/mol
LogP4.22
Rot. Bonds4

About 4-oxo-1-[(6-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)methyl]quinolizine-3-carboxylic acid

4-oxo-1-[(6-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)methyl]quinolizine-3-carboxylic acid (PubChem CID 53318822) has the molecular formula C26H22N2O3 and a molecular weight of 410.47 g/mol. Its IUPAC name is 4-oxo-1-[(6-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)methyl]quinolizine-3-carboxylic acid.

Molecular Properties

Compound Name4-oxo-1-[(6-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)methyl]quinolizine-3-carboxylic acid
PubChem CID53318822
Molecular FormulaC26H22N2O3
Molecular Weight410.47 g/mol
Exact Mass410.16
IUPAC Name4-oxo-1-[(6-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)methyl]quinolizine-3-carboxylic acid
SMILESO=C(O)c1cc(CN2CCc3cc(-c4ccccc4)ccc3C2)c2ccccn2c1=O
InChIInChI=1S/C26H22N2O3/c29-25-23(26(30)31)15-22(24-8-4-5-12-28(24)25)17-27-13-11-20-14-19(9-10-21(20)16-27)18-6-2-1-3-7-18/h1-10,12,14-15H,11,13,16-17H2,(H,30,31)
InChIKeyGQPRUNWFAANHII-UHFFFAOYSA-N
XLogP4.22
TPSA62.02 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.47
LogP ≤ 54.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-oxo-1-[(6-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)methyl]quinolizine-3-carboxylic acid?
The IUPAC name of 4-oxo-1-[(6-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)methyl]quinolizine-3-carboxylic acid (CID 53318822) is 4-oxo-1-[(6-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)methyl]quinolizine-3-carboxylic acid.
What is the SMILES notation for 4-oxo-1-[(6-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)methyl]quinolizine-3-carboxylic acid?
The canonical SMILES for 4-oxo-1-[(6-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)methyl]quinolizine-3-carboxylic acid is O=C(O)c1cc(CN2CCc3cc(-c4ccccc4)ccc3C2)c2ccccn2c1=O.
What is the InChIKey of 4-oxo-1-[(6-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)methyl]quinolizine-3-carboxylic acid?
The InChIKey is GQPRUNWFAANHII-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22N2O3/c29-25-23(26(30)31)15-22(24-8-4-5-12-28(24)25)17-27-13-11-20-14-19(9-10-21(20)16-27)18-6-2-1-3-7-18/h1-10,12,14-15H,11,13,16-17H2,(H,30,31).
What are the key properties of 4-oxo-1-[(6-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)methyl]quinolizine-3-carboxylic acid?
4-oxo-1-[(6-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)methyl]quinolizine-3-carboxylic acid has a molecular weight of 410.47 g/mol, XLogP of 4.22, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-oxo-1-[(6-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)methyl]quinolizine-3-carboxylic acid is sourced from PubChem (CID 53318822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).