1-[[4-cyano-4-(6-methylsulfanyl-2-pyridinyl)piperidin-1-yl]methyl]-4-oxoquinolizine-3-carboxylic acid

C23H22N4O3S — CID 25264904

IUPAC1-[[4-cyano-4-(6-methylsulfanyl-2-pyridinyl)piperidin-1-yl]methyl]-4-oxoquinolizine-3-carboxylic acid
SMILESCSc1cccc(C2(C#N)CCN(Cc3cc(C(=O)O)c(=O)n4ccccc34)CC2)n1
InChIInChI=1S/C23H22N4O3S/c1-31-20-7-4-6-19(25-20)23(15-24)8-11-26(12-9-23)14-16-13-17(22(29)30)21(28)27-10-3-2-5-18(16)27/h2-7,10,13H,8-9,11-12,14H2,1H3,(H,29,30)
InChIKeyATHWUXHOZYMYQD-UHFFFAOYSA-N
MW434.52 g/mol
LogP3.17
Rot. Bonds5

About 1-[[4-cyano-4-(6-methylsulfanyl-2-pyridinyl)piperidin-1-yl]methyl]-4-oxoquinolizine-3-carboxylic acid

1-[[4-cyano-4-(6-methylsulfanyl-2-pyridinyl)piperidin-1-yl]methyl]-4-oxoquinolizine-3-carboxylic acid (PubChem CID 25264904) has the molecular formula C23H22N4O3S and a molecular weight of 434.52 g/mol. Its IUPAC name is 1-[[4-cyano-4-(6-methylsulfanyl-2-pyridinyl)piperidin-1-yl]methyl]-4-oxoquinolizine-3-carboxylic acid.

Molecular Properties

Compound Name1-[[4-cyano-4-(6-methylsulfanyl-2-pyridinyl)piperidin-1-yl]methyl]-4-oxoquinolizine-3-carboxylic acid
PubChem CID25264904
Molecular FormulaC23H22N4O3S
Molecular Weight434.52 g/mol
Exact Mass434.14
IUPAC Name1-[[4-cyano-4-(6-methylsulfanyl-2-pyridinyl)piperidin-1-yl]methyl]-4-oxoquinolizine-3-carboxylic acid
SMILESCSc1cccc(C2(C#N)CCN(Cc3cc(C(=O)O)c(=O)n4ccccc34)CC2)n1
InChIInChI=1S/C23H22N4O3S/c1-31-20-7-4-6-19(25-20)23(15-24)8-11-26(12-9-23)14-16-13-17(22(29)30)21(28)27-10-3-2-5-18(16)27/h2-7,10,13H,8-9,11-12,14H2,1H3,(H,29,30)
InChIKeyATHWUXHOZYMYQD-UHFFFAOYSA-N
XLogP3.17
TPSA98.70 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.52
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[[4-cyano-4-(6-methylsulfanyl-2-pyridinyl)piperidin-1-yl]methyl]-4-oxoquinolizine-3-carboxylic acid?
The IUPAC name of 1-[[4-cyano-4-(6-methylsulfanyl-2-pyridinyl)piperidin-1-yl]methyl]-4-oxoquinolizine-3-carboxylic acid (CID 25264904) is 1-[[4-cyano-4-(6-methylsulfanyl-2-pyridinyl)piperidin-1-yl]methyl]-4-oxoquinolizine-3-carboxylic acid.
What is the SMILES notation for 1-[[4-cyano-4-(6-methylsulfanyl-2-pyridinyl)piperidin-1-yl]methyl]-4-oxoquinolizine-3-carboxylic acid?
The canonical SMILES for 1-[[4-cyano-4-(6-methylsulfanyl-2-pyridinyl)piperidin-1-yl]methyl]-4-oxoquinolizine-3-carboxylic acid is CSc1cccc(C2(C#N)CCN(Cc3cc(C(=O)O)c(=O)n4ccccc34)CC2)n1.
What is the InChIKey of 1-[[4-cyano-4-(6-methylsulfanyl-2-pyridinyl)piperidin-1-yl]methyl]-4-oxoquinolizine-3-carboxylic acid?
The InChIKey is ATHWUXHOZYMYQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N4O3S/c1-31-20-7-4-6-19(25-20)23(15-24)8-11-26(12-9-23)14-16-13-17(22(29)30)21(28)27-10-3-2-5-18(16)27/h2-7,10,13H,8-9,11-12,14H2,1H3,(H,29,30).
What are the key properties of 1-[[4-cyano-4-(6-methylsulfanyl-2-pyridinyl)piperidin-1-yl]methyl]-4-oxoquinolizine-3-carboxylic acid?
1-[[4-cyano-4-(6-methylsulfanyl-2-pyridinyl)piperidin-1-yl]methyl]-4-oxoquinolizine-3-carboxylic acid has a molecular weight of 434.52 g/mol, XLogP of 3.17, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-cyano-4-(6-methylsulfanyl-2-pyridinyl)piperidin-1-yl]methyl]-4-oxoquinolizine-3-carboxylic acid is sourced from PubChem (CID 25264904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).