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

C25H21N3O3 — CID 53318906

IUPAC4-oxo-1-[(6-pyridin-4-yl-3,4-dihydro-1H-isoquinolin-2-yl)methyl]quinolizine-3-carboxylic acid
SMILESO=C(O)c1cc(CN2CCc3cc(-c4ccncc4)ccc3C2)c2ccccn2c1=O
InChIInChI=1S/C25H21N3O3/c29-24-22(25(30)31)14-21(23-3-1-2-11-28(23)24)16-27-12-8-19-13-18(4-5-20(19)15-27)17-6-9-26-10-7-17/h1-7,9-11,13-14H,8,12,15-16H2,(H,30,31)
InChIKeyFPBQTWOQHOEVSB-UHFFFAOYSA-N
MW411.46 g/mol
LogP3.62
Rot. Bonds4

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

4-oxo-1-[(6-pyridin-4-yl-3,4-dihydro-1H-isoquinolin-2-yl)methyl]quinolizine-3-carboxylic acid (PubChem CID 53318906) has the molecular formula C25H21N3O3 and a molecular weight of 411.46 g/mol. Its IUPAC name is 4-oxo-1-[(6-pyridin-4-yl-3,4-dihydro-1H-isoquinolin-2-yl)methyl]quinolizine-3-carboxylic acid.

Molecular Properties

Compound Name4-oxo-1-[(6-pyridin-4-yl-3,4-dihydro-1H-isoquinolin-2-yl)methyl]quinolizine-3-carboxylic acid
PubChem CID53318906
Molecular FormulaC25H21N3O3
Molecular Weight411.46 g/mol
Exact Mass411.16
IUPAC Name4-oxo-1-[(6-pyridin-4-yl-3,4-dihydro-1H-isoquinolin-2-yl)methyl]quinolizine-3-carboxylic acid
SMILESO=C(O)c1cc(CN2CCc3cc(-c4ccncc4)ccc3C2)c2ccccn2c1=O
InChIInChI=1S/C25H21N3O3/c29-24-22(25(30)31)14-21(23-3-1-2-11-28(23)24)16-27-12-8-19-13-18(4-5-20(19)15-27)17-6-9-26-10-7-17/h1-7,9-11,13-14H,8,12,15-16H2,(H,30,31)
InChIKeyFPBQTWOQHOEVSB-UHFFFAOYSA-N
XLogP3.62
TPSA74.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.46
LogP ≤ 53.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

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Launch Full Analysis

Related Compounds

1-((4-cyano-4-pyridin-2-ylpiperidin-1-yl)methyl)-4-oxo-4H-quinolizine-3-carboxylic acid
CID 25229646
1-[[4-Cyano-4-(4-methyl-2-pyridinyl)-1-piperidinyl]methyl]-4-oxo-4H-quinolizine-3-carboxylic acid
CID 25264752
1-[(4-Cyano-4-pyridin-3-ylpiperidin-1-yl)methyl]-4-oxoquinolizine-3-carboxylic acid
CID 25264903
4-Oxo-1-[[4-(2-pyridinyl)phenyl]methyl]-4H-quinolizine-3-carboxylic acid
CID 45279631
4-Oxo-1-[(4-pyridin-3-ylphenyl)methyl]quinolizine-3-carboxylic acid
CID 45279815
1-[[4-Cyano-4-(5-methyl-2-pyridinyl)piperidin-1-yl]methyl]-4-oxoquinolizine-3-carboxylic acid
CID 25264209
1-[[4-Cyano-4-(4-ethyl-2-pyridinyl)piperidin-1-yl]methyl]-4-oxoquinolizine-3-carboxylic acid
CID 25264349
4-oxo-1-[(1-pyridin-4-yl-3,4-dihydro-1H-isoquinolin-2-yl)methyl]quinolizine-3-carboxylic acid
CID 44219451
1-(3,4-dihydro-1H-2,6-naphthyridin-2-ylmethyl)-4-oxoquinolizine-3-carboxylic acid
CID 44230519
1-(7,8-dihydro-5H-1,6-naphthyridin-6-ylmethyl)-4-oxoquinolizine-3-carboxylic acid
CID 44230520
4-Oxo-1-[(4-pyridin-4-ylpiperidin-1-yl)methyl]quinolizine-3-carboxylic acid
CID 53319068
1-[[4-(2-Fluoro-3-pyridinyl)piperidin-1-yl]methyl]-4-oxoquinolizine-3-carboxylic acid
CID 53325489

Frequently Asked Questions

What is the IUPAC name of 4-oxo-1-[(6-pyridin-4-yl-3,4-dihydro-1H-isoquinolin-2-yl)methyl]quinolizine-3-carboxylic acid?
The IUPAC name of 4-oxo-1-[(6-pyridin-4-yl-3,4-dihydro-1H-isoquinolin-2-yl)methyl]quinolizine-3-carboxylic acid (CID 53318906) is 4-oxo-1-[(6-pyridin-4-yl-3,4-dihydro-1H-isoquinolin-2-yl)methyl]quinolizine-3-carboxylic acid.
What is the SMILES notation for 4-oxo-1-[(6-pyridin-4-yl-3,4-dihydro-1H-isoquinolin-2-yl)methyl]quinolizine-3-carboxylic acid?
The canonical SMILES for 4-oxo-1-[(6-pyridin-4-yl-3,4-dihydro-1H-isoquinolin-2-yl)methyl]quinolizine-3-carboxylic acid is O=C(O)c1cc(CN2CCc3cc(-c4ccncc4)ccc3C2)c2ccccn2c1=O.
What is the InChIKey of 4-oxo-1-[(6-pyridin-4-yl-3,4-dihydro-1H-isoquinolin-2-yl)methyl]quinolizine-3-carboxylic acid?
The InChIKey is FPBQTWOQHOEVSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21N3O3/c29-24-22(25(30)31)14-21(23-3-1-2-11-28(23)24)16-27-12-8-19-13-18(4-5-20(19)15-27)17-6-9-26-10-7-17/h1-7,9-11,13-14H,8,12,15-16H2,(H,30,31).
What are the key properties of 4-oxo-1-[(6-pyridin-4-yl-3,4-dihydro-1H-isoquinolin-2-yl)methyl]quinolizine-3-carboxylic acid?
4-oxo-1-[(6-pyridin-4-yl-3,4-dihydro-1H-isoquinolin-2-yl)methyl]quinolizine-3-carboxylic acid has a molecular weight of 411.46 g/mol, XLogP of 3.62, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-oxo-1-[(6-pyridin-4-yl-3,4-dihydro-1H-isoquinolin-2-yl)methyl]quinolizine-3-carboxylic acid is sourced from PubChem (CID 53318906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).