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

C24H24N4O3 — CID 25264349

IUPAC1-[[4-cyano-4-(4-ethyl-2-pyridinyl)piperidin-1-yl]methyl]-4-oxoquinolizine-3-carboxylic acid
SMILESCCc1ccnc(C2(C#N)CCN(Cc3cc(C(=O)O)c(=O)n4ccccc34)CC2)c1
InChIInChI=1S/C24H24N4O3/c1-2-17-6-9-26-21(13-17)24(16-25)7-11-27(12-8-24)15-18-14-19(23(30)31)22(29)28-10-4-3-5-20(18)28/h3-6,9-10,13-14H,2,7-8,11-12,15H2,1H3,(H,30,31)
InChIKeyLWSQFZKHPXRTJO-UHFFFAOYSA-N
MW416.48 g/mol
LogP3.01
Rot. Bonds5

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

1-[[4-cyano-4-(4-ethyl-2-pyridinyl)piperidin-1-yl]methyl]-4-oxoquinolizine-3-carboxylic acid (PubChem CID 25264349) has the molecular formula C24H24N4O3 and a molecular weight of 416.48 g/mol. Its IUPAC name is 1-[[4-cyano-4-(4-ethyl-2-pyridinyl)piperidin-1-yl]methyl]-4-oxoquinolizine-3-carboxylic acid.

Molecular Properties

Compound Name1-[[4-cyano-4-(4-ethyl-2-pyridinyl)piperidin-1-yl]methyl]-4-oxoquinolizine-3-carboxylic acid
PubChem CID25264349
Molecular FormulaC24H24N4O3
Molecular Weight416.48 g/mol
Exact Mass416.18
IUPAC Name1-[[4-cyano-4-(4-ethyl-2-pyridinyl)piperidin-1-yl]methyl]-4-oxoquinolizine-3-carboxylic acid
SMILESCCc1ccnc(C2(C#N)CCN(Cc3cc(C(=O)O)c(=O)n4ccccc34)CC2)c1
InChIInChI=1S/C24H24N4O3/c1-2-17-6-9-26-21(13-17)24(16-25)7-11-27(12-8-24)15-18-14-19(23(30)31)22(29)28-10-4-3-5-20(18)28/h3-6,9-10,13-14H,2,7-8,11-12,15H2,1H3,(H,30,31)
InChIKeyLWSQFZKHPXRTJO-UHFFFAOYSA-N
XLogP3.01
TPSA98.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.48
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[[4-cyano-4-(4-ethyl-2-pyridinyl)piperidin-1-yl]methyl]-4-oxoquinolizine-3-carboxylic acid?
The IUPAC name of 1-[[4-cyano-4-(4-ethyl-2-pyridinyl)piperidin-1-yl]methyl]-4-oxoquinolizine-3-carboxylic acid (CID 25264349) is 1-[[4-cyano-4-(4-ethyl-2-pyridinyl)piperidin-1-yl]methyl]-4-oxoquinolizine-3-carboxylic acid.
What is the SMILES notation for 1-[[4-cyano-4-(4-ethyl-2-pyridinyl)piperidin-1-yl]methyl]-4-oxoquinolizine-3-carboxylic acid?
The canonical SMILES for 1-[[4-cyano-4-(4-ethyl-2-pyridinyl)piperidin-1-yl]methyl]-4-oxoquinolizine-3-carboxylic acid is CCc1ccnc(C2(C#N)CCN(Cc3cc(C(=O)O)c(=O)n4ccccc34)CC2)c1.
What is the InChIKey of 1-[[4-cyano-4-(4-ethyl-2-pyridinyl)piperidin-1-yl]methyl]-4-oxoquinolizine-3-carboxylic acid?
The InChIKey is LWSQFZKHPXRTJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24N4O3/c1-2-17-6-9-26-21(13-17)24(16-25)7-11-27(12-8-24)15-18-14-19(23(30)31)22(29)28-10-4-3-5-20(18)28/h3-6,9-10,13-14H,2,7-8,11-12,15H2,1H3,(H,30,31).
What are the key properties of 1-[[4-cyano-4-(4-ethyl-2-pyridinyl)piperidin-1-yl]methyl]-4-oxoquinolizine-3-carboxylic acid?
1-[[4-cyano-4-(4-ethyl-2-pyridinyl)piperidin-1-yl]methyl]-4-oxoquinolizine-3-carboxylic acid has a molecular weight of 416.48 g/mol, XLogP of 3.01, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-cyano-4-(4-ethyl-2-pyridinyl)piperidin-1-yl]methyl]-4-oxoquinolizine-3-carboxylic acid is sourced from PubChem (CID 25264349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).