1-[[4-cyano-4-(2-methylphenyl)piperidin-1-yl]methyl]-4-oxoquinolizine-3-carboxylic acid

C24H23N3O3 — CID 25264070

IUPAC1-[[4-cyano-4-(2-methylphenyl)piperidin-1-yl]methyl]-4-oxoquinolizine-3-carboxylic acid
SMILESCc1ccccc1C1(C#N)CCN(Cc2cc(C(=O)O)c(=O)n3ccccc23)CC1
InChIInChI=1S/C24H23N3O3/c1-17-6-2-3-7-20(17)24(16-25)9-12-26(13-10-24)15-18-14-19(23(29)30)22(28)27-11-5-4-8-21(18)27/h2-8,11,14H,9-10,12-13,15H2,1H3,(H,29,30)
InChIKeyAAHUJJYRQPPUBR-UHFFFAOYSA-N
MW401.47 g/mol
LogP3.36
Rot. Bonds4

About 1-[[4-cyano-4-(2-methylphenyl)piperidin-1-yl]methyl]-4-oxoquinolizine-3-carboxylic acid

1-[[4-cyano-4-(2-methylphenyl)piperidin-1-yl]methyl]-4-oxoquinolizine-3-carboxylic acid (PubChem CID 25264070) has the molecular formula C24H23N3O3 and a molecular weight of 401.47 g/mol. Its IUPAC name is 1-[[4-cyano-4-(2-methylphenyl)piperidin-1-yl]methyl]-4-oxoquinolizine-3-carboxylic acid.

Molecular Properties

Compound Name1-[[4-cyano-4-(2-methylphenyl)piperidin-1-yl]methyl]-4-oxoquinolizine-3-carboxylic acid
PubChem CID25264070
Molecular FormulaC24H23N3O3
Molecular Weight401.47 g/mol
Exact Mass401.17
IUPAC Name1-[[4-cyano-4-(2-methylphenyl)piperidin-1-yl]methyl]-4-oxoquinolizine-3-carboxylic acid
SMILESCc1ccccc1C1(C#N)CCN(Cc2cc(C(=O)O)c(=O)n3ccccc23)CC1
InChIInChI=1S/C24H23N3O3/c1-17-6-2-3-7-20(17)24(16-25)9-12-26(13-10-24)15-18-14-19(23(29)30)22(28)27-11-5-4-8-21(18)27/h2-8,11,14H,9-10,12-13,15H2,1H3,(H,29,30)
InChIKeyAAHUJJYRQPPUBR-UHFFFAOYSA-N
XLogP3.36
TPSA85.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.47
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 1-[[4-cyano-4-(2-methylphenyl)piperidin-1-yl]methyl]-4-oxoquinolizine-3-carboxylic acid with MolForge

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Related Compounds

1-[(4-Cyano-4-phenylpiperidin-1-yl)methyl]-4-oxoquinolizine-3-carboxylic acid
CID 25263944
1-[[4-Cyano-4-(3-fluorophenyl)piperidin-1-yl]methyl]-4-oxoquinolizine-3-carboxylic acid
CID 25264753
4-Oxo-1-[[4-[4-(trifluoromethyl)phenyl]piperidin-1-yl]methyl]quinolizine-3-carboxylic acid
CID 44178084
1-(Biphenyl-4-ylmethyl)-4-oxo-4H-quinolizine-3-carboxylic acid
CID 45279721
1-[(6-cyano-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-4-oxoquinolizine-3-carboxylic acid
CID 53317613
1-[[4-Cyano-4-(4-fluorophenyl)piperidin-1-yl]methyl]-4-oxoquinolizine-3-carboxylic acid
CID 25263945
1-[[4-Cyano-4-(2-fluorophenyl)piperidin-1-yl]methyl]-4-oxoquinolizine-3-carboxylic acid
CID 25263947
1-[[4-Cyano-4-(3-methylphenyl)piperidin-1-yl]methyl]-4-oxoquinolizine-3-carboxylic acid
CID 25263949
1-[[4-(4-Methylphenyl)piperidin-1-yl]methyl]-4-oxoquinolizine-3-carboxylic acid
CID 53321535
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

Frequently Asked Questions

What is the IUPAC name of 1-[[4-cyano-4-(2-methylphenyl)piperidin-1-yl]methyl]-4-oxoquinolizine-3-carboxylic acid?
The IUPAC name of 1-[[4-cyano-4-(2-methylphenyl)piperidin-1-yl]methyl]-4-oxoquinolizine-3-carboxylic acid (CID 25264070) is 1-[[4-cyano-4-(2-methylphenyl)piperidin-1-yl]methyl]-4-oxoquinolizine-3-carboxylic acid.
What is the SMILES notation for 1-[[4-cyano-4-(2-methylphenyl)piperidin-1-yl]methyl]-4-oxoquinolizine-3-carboxylic acid?
The canonical SMILES for 1-[[4-cyano-4-(2-methylphenyl)piperidin-1-yl]methyl]-4-oxoquinolizine-3-carboxylic acid is Cc1ccccc1C1(C#N)CCN(Cc2cc(C(=O)O)c(=O)n3ccccc23)CC1.
What is the InChIKey of 1-[[4-cyano-4-(2-methylphenyl)piperidin-1-yl]methyl]-4-oxoquinolizine-3-carboxylic acid?
The InChIKey is AAHUJJYRQPPUBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23N3O3/c1-17-6-2-3-7-20(17)24(16-25)9-12-26(13-10-24)15-18-14-19(23(29)30)22(28)27-11-5-4-8-21(18)27/h2-8,11,14H,9-10,12-13,15H2,1H3,(H,29,30).
What are the key properties of 1-[[4-cyano-4-(2-methylphenyl)piperidin-1-yl]methyl]-4-oxoquinolizine-3-carboxylic acid?
1-[[4-cyano-4-(2-methylphenyl)piperidin-1-yl]methyl]-4-oxoquinolizine-3-carboxylic acid has a molecular weight of 401.47 g/mol, XLogP of 3.36, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-cyano-4-(2-methylphenyl)piperidin-1-yl]methyl]-4-oxoquinolizine-3-carboxylic acid is sourced from PubChem (CID 25264070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).