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

C21H20N2O3 — CID 53322866

IUPAC1-[(6-methyl-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-4-oxoquinolizine-3-carboxylic acid
SMILESCc1ccc2c(c1)CCN(Cc1cc(C(=O)O)c(=O)n3ccccc13)C2
InChIInChI=1S/C21H20N2O3/c1-14-5-6-16-12-22(9-7-15(16)10-14)13-17-11-18(21(25)26)20(24)23-8-3-2-4-19(17)23/h2-6,8,10-11H,7,9,12-13H2,1H3,(H,25,26)
InChIKeyNJFDQCVWVQRSEB-UHFFFAOYSA-N
MW348.40 g/mol
LogP2.86
Rot. Bonds3

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

1-[(6-methyl-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-4-oxoquinolizine-3-carboxylic acid (PubChem CID 53322866) has the molecular formula C21H20N2O3 and a molecular weight of 348.40 g/mol. Its IUPAC name is 1-[(6-methyl-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-4-oxoquinolizine-3-carboxylic acid.

Molecular Properties

Compound Name1-[(6-methyl-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-4-oxoquinolizine-3-carboxylic acid
PubChem CID53322866
Molecular FormulaC21H20N2O3
Molecular Weight348.40 g/mol
Exact Mass348.15
IUPAC Name1-[(6-methyl-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-4-oxoquinolizine-3-carboxylic acid
SMILESCc1ccc2c(c1)CCN(Cc1cc(C(=O)O)c(=O)n3ccccc13)C2
InChIInChI=1S/C21H20N2O3/c1-14-5-6-16-12-22(9-7-15(16)10-14)13-17-11-18(21(25)26)20(24)23-8-3-2-4-19(17)23/h2-6,8,10-11H,7,9,12-13H2,1H3,(H,25,26)
InChIKeyNJFDQCVWVQRSEB-UHFFFAOYSA-N
XLogP2.86
TPSA62.02 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.40
LogP ≤ 52.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[(6-methyl-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-4-oxoquinolizine-3-carboxylic acid?
The IUPAC name of 1-[(6-methyl-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-4-oxoquinolizine-3-carboxylic acid (CID 53322866) is 1-[(6-methyl-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-4-oxoquinolizine-3-carboxylic acid.
What is the SMILES notation for 1-[(6-methyl-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-4-oxoquinolizine-3-carboxylic acid?
The canonical SMILES for 1-[(6-methyl-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-4-oxoquinolizine-3-carboxylic acid is Cc1ccc2c(c1)CCN(Cc1cc(C(=O)O)c(=O)n3ccccc13)C2.
What is the InChIKey of 1-[(6-methyl-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-4-oxoquinolizine-3-carboxylic acid?
The InChIKey is NJFDQCVWVQRSEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N2O3/c1-14-5-6-16-12-22(9-7-15(16)10-14)13-17-11-18(21(25)26)20(24)23-8-3-2-4-19(17)23/h2-6,8,10-11H,7,9,12-13H2,1H3,(H,25,26).
What are the key properties of 1-[(6-methyl-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-4-oxoquinolizine-3-carboxylic acid?
1-[(6-methyl-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-4-oxoquinolizine-3-carboxylic acid has a molecular weight of 348.40 g/mol, XLogP of 2.86, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(6-methyl-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-4-oxoquinolizine-3-carboxylic acid is sourced from PubChem (CID 53322866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).