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

C26H28N2O3 — CID 53326755

IUPAC1-[(1-cyclohexyl-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-4-oxoquinolizine-3-carboxylic acid
SMILESO=C(O)c1cc(CN2CCc3ccccc3C2C2CCCCC2)c2ccccn2c1=O
InChIInChI=1S/C26H28N2O3/c29-25-22(26(30)31)16-20(23-12-6-7-14-28(23)25)17-27-15-13-18-8-4-5-11-21(18)24(27)19-9-2-1-3-10-19/h4-8,11-12,14,16,19,24H,1-3,9-10,13,15,17H2,(H,30,31)
InChIKeyJDGJRPQBTFMXDE-UHFFFAOYSA-N
MW416.52 g/mol
LogP4.68
Rot. Bonds4

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

1-[(1-cyclohexyl-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-4-oxoquinolizine-3-carboxylic acid (PubChem CID 53326755) has the molecular formula C26H28N2O3 and a molecular weight of 416.52 g/mol. Its IUPAC name is 1-[(1-cyclohexyl-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-4-oxoquinolizine-3-carboxylic acid.

Molecular Properties

Compound Name1-[(1-cyclohexyl-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-4-oxoquinolizine-3-carboxylic acid
PubChem CID53326755
Molecular FormulaC26H28N2O3
Molecular Weight416.52 g/mol
Exact Mass416.21
IUPAC Name1-[(1-cyclohexyl-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-4-oxoquinolizine-3-carboxylic acid
SMILESO=C(O)c1cc(CN2CCc3ccccc3C2C2CCCCC2)c2ccccn2c1=O
InChIInChI=1S/C26H28N2O3/c29-25-22(26(30)31)16-20(23-12-6-7-14-28(23)25)17-27-15-13-18-8-4-5-11-21(18)24(27)19-9-2-1-3-10-19/h4-8,11-12,14,16,19,24H,1-3,9-10,13,15,17H2,(H,30,31)
InChIKeyJDGJRPQBTFMXDE-UHFFFAOYSA-N
XLogP4.68
TPSA62.02 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.52
LogP ≤ 54.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

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Launch Full Analysis

Related Compounds

1-[(4-Cyano-4-phenylpiperidin-1-yl)methyl]-4-oxoquinolizine-3-carboxylic acid
CID 25263944
4-Oxo-1-[[4-[4-(trifluoromethyl)phenyl]piperidin-1-yl]methyl]quinolizine-3-carboxylic acid
CID 44178084
1-[(6-chloro-3,4-dihydroisoquinolin-2(1H)-yl)methyl]-4-oxo-4H-quinolizine-3-carboxylic acid
CID 44232443
1-[(6-cyano-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-4-oxoquinolizine-3-carboxylic acid
CID 53317613
4-Oxo-1-[(6-phenyl-3,4-dihydroisoquinolin-2(1H)-yl)methyl]-4H-quinolizine-3-carboxylic acid
CID 53318822
1-[[4-Cyano-4-(2-methylphenyl)piperidin-1-yl]methyl]-4-oxoquinolizine-3-carboxylic acid
CID 25264070
1-[(7-chloro-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-4-oxoquinolizine-3-carboxylic acid
CID 44230517
1-[[1-(2-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]methyl]-4-oxoquinolizine-3-carboxylic acid
CID 53320222
1-[[4-(4-Methylphenyl)piperidin-1-yl]methyl]-4-oxoquinolizine-3-carboxylic acid
CID 53321535
1-[(6-bromo-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-4-oxoquinolizine-3-carboxylic acid
CID 53322867
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

Frequently Asked Questions

What is the IUPAC name of 1-[(1-cyclohexyl-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-4-oxoquinolizine-3-carboxylic acid?
The IUPAC name of 1-[(1-cyclohexyl-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-4-oxoquinolizine-3-carboxylic acid (CID 53326755) is 1-[(1-cyclohexyl-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-4-oxoquinolizine-3-carboxylic acid.
What is the SMILES notation for 1-[(1-cyclohexyl-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-4-oxoquinolizine-3-carboxylic acid?
The canonical SMILES for 1-[(1-cyclohexyl-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-4-oxoquinolizine-3-carboxylic acid is O=C(O)c1cc(CN2CCc3ccccc3C2C2CCCCC2)c2ccccn2c1=O.
What is the InChIKey of 1-[(1-cyclohexyl-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-4-oxoquinolizine-3-carboxylic acid?
The InChIKey is JDGJRPQBTFMXDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N2O3/c29-25-22(26(30)31)16-20(23-12-6-7-14-28(23)25)17-27-15-13-18-8-4-5-11-21(18)24(27)19-9-2-1-3-10-19/h4-8,11-12,14,16,19,24H,1-3,9-10,13,15,17H2,(H,30,31).
What are the key properties of 1-[(1-cyclohexyl-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-4-oxoquinolizine-3-carboxylic acid?
1-[(1-cyclohexyl-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-4-oxoquinolizine-3-carboxylic acid has a molecular weight of 416.52 g/mol, XLogP of 4.68, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1-cyclohexyl-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-4-oxoquinolizine-3-carboxylic acid is sourced from PubChem (CID 53326755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).