1-[(4-cyano-4-pyridin-3-ylpiperidin-1-yl)methyl]-4-oxoquinolizine-3-carboxylic acid

C22H20N4O3 — CID 25264903

IUPAC1-[(4-cyano-4-pyridin-3-ylpiperidin-1-yl)methyl]-4-oxoquinolizine-3-carboxylic acid
SMILESN#CC1(c2cccnc2)CCN(Cc2cc(C(=O)O)c(=O)n3ccccc23)CC1
InChIInChI=1S/C22H20N4O3/c23-15-22(17-4-3-8-24-13-17)6-10-25(11-7-22)14-16-12-18(21(28)29)20(27)26-9-2-1-5-19(16)26/h1-5,8-9,12-13H,6-7,10-11,14H2,(H,28,29)
InChIKeyFIVQVYLRWKPDSR-UHFFFAOYSA-N
MW388.43 g/mol
LogP2.45
Rot. Bonds4

About 1-[(4-cyano-4-pyridin-3-ylpiperidin-1-yl)methyl]-4-oxoquinolizine-3-carboxylic acid

1-[(4-cyano-4-pyridin-3-ylpiperidin-1-yl)methyl]-4-oxoquinolizine-3-carboxylic acid (PubChem CID 25264903) has the molecular formula C22H20N4O3 and a molecular weight of 388.43 g/mol. Its IUPAC name is 1-[(4-cyano-4-pyridin-3-ylpiperidin-1-yl)methyl]-4-oxoquinolizine-3-carboxylic acid.

Molecular Properties

Compound Name1-[(4-cyano-4-pyridin-3-ylpiperidin-1-yl)methyl]-4-oxoquinolizine-3-carboxylic acid
PubChem CID25264903
Molecular FormulaC22H20N4O3
Molecular Weight388.43 g/mol
Exact Mass388.15
IUPAC Name1-[(4-cyano-4-pyridin-3-ylpiperidin-1-yl)methyl]-4-oxoquinolizine-3-carboxylic acid
SMILESN#CC1(c2cccnc2)CCN(Cc2cc(C(=O)O)c(=O)n3ccccc23)CC1
InChIInChI=1S/C22H20N4O3/c23-15-22(17-4-3-8-24-13-17)6-10-25(11-7-22)14-16-12-18(21(28)29)20(27)26-9-2-1-5-19(16)26/h1-5,8-9,12-13H,6-7,10-11,14H2,(H,28,29)
InChIKeyFIVQVYLRWKPDSR-UHFFFAOYSA-N
XLogP2.45
TPSA98.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.43
LogP ≤ 52.45
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-pyridin-3-ylpiperidin-1-yl)methyl]-4-oxoquinolizine-3-carboxylic acid?
The IUPAC name of 1-[(4-cyano-4-pyridin-3-ylpiperidin-1-yl)methyl]-4-oxoquinolizine-3-carboxylic acid (CID 25264903) is 1-[(4-cyano-4-pyridin-3-ylpiperidin-1-yl)methyl]-4-oxoquinolizine-3-carboxylic acid.
What is the SMILES notation for 1-[(4-cyano-4-pyridin-3-ylpiperidin-1-yl)methyl]-4-oxoquinolizine-3-carboxylic acid?
The canonical SMILES for 1-[(4-cyano-4-pyridin-3-ylpiperidin-1-yl)methyl]-4-oxoquinolizine-3-carboxylic acid is N#CC1(c2cccnc2)CCN(Cc2cc(C(=O)O)c(=O)n3ccccc23)CC1.
What is the InChIKey of 1-[(4-cyano-4-pyridin-3-ylpiperidin-1-yl)methyl]-4-oxoquinolizine-3-carboxylic acid?
The InChIKey is FIVQVYLRWKPDSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N4O3/c23-15-22(17-4-3-8-24-13-17)6-10-25(11-7-22)14-16-12-18(21(28)29)20(27)26-9-2-1-5-19(16)26/h1-5,8-9,12-13H,6-7,10-11,14H2,(H,28,29).
What are the key properties of 1-[(4-cyano-4-pyridin-3-ylpiperidin-1-yl)methyl]-4-oxoquinolizine-3-carboxylic acid?
1-[(4-cyano-4-pyridin-3-ylpiperidin-1-yl)methyl]-4-oxoquinolizine-3-carboxylic acid has a molecular weight of 388.43 g/mol, XLogP of 2.45, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-cyano-4-pyridin-3-ylpiperidin-1-yl)methyl]-4-oxoquinolizine-3-carboxylic acid is sourced from PubChem (CID 25264903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).