1-[[4-cyano-4-(1λ3-ioda-3-azacyclohexa-1,3,5-trien-4-yl)piperidin-1-yl]methyl]-4-oxoquinolizine-3-carboxylic acid

C21H19IN4O3 — CID 147720998

IUPAC1-[[4-cyano-4-(1λ3-ioda-3-azacyclohexa-1,3,5-trien-4-yl)piperidin-1-yl]methyl]-4-oxoquinolizine-3-carboxylic acid
SMILESN#CC1(C2=NC=IC=C2)CCN(Cc2cc(C(=O)O)c(=O)n3ccccc23)CC1
InChIInChI=1S/C21H19IN4O3/c23-13-21(18-4-7-22-14-24-18)5-9-25(10-6-21)12-15-11-16(20(28)29)19(27)26-8-2-1-3-17(15)26/h1-4,7-8,11,14H,5-6,9-10,12H2,(H,28,29)
InChIKeyGWOLUPCYFAYFGI-UHFFFAOYSA-N
MW502.31 g/mol
LogP2.80
Rot. Bonds4

About 1-[[4-cyano-4-(1λ3-ioda-3-azacyclohexa-1,3,5-trien-4-yl)piperidin-1-yl]methyl]-4-oxoquinolizine-3-carboxylic acid

1-[[4-cyano-4-(1λ3-ioda-3-azacyclohexa-1,3,5-trien-4-yl)piperidin-1-yl]methyl]-4-oxoquinolizine-3-carboxylic acid (PubChem CID 147720998) has the molecular formula C21H19IN4O3 and a molecular weight of 502.31 g/mol. Its IUPAC name is 1-[[4-cyano-4-(1λ3-ioda-3-azacyclohexa-1,3,5-trien-4-yl)piperidin-1-yl]methyl]-4-oxoquinolizine-3-carboxylic acid.

Molecular Properties

Compound Name1-[[4-cyano-4-(1λ3-ioda-3-azacyclohexa-1,3,5-trien-4-yl)piperidin-1-yl]methyl]-4-oxoquinolizine-3-carboxylic acid
PubChem CID147720998
Molecular FormulaC21H19IN4O3
Molecular Weight502.31 g/mol
Exact Mass502.05
IUPAC Name1-[[4-cyano-4-(1λ3-ioda-3-azacyclohexa-1,3,5-trien-4-yl)piperidin-1-yl]methyl]-4-oxoquinolizine-3-carboxylic acid
SMILESN#CC1(C2=NC=IC=C2)CCN(Cc2cc(C(=O)O)c(=O)n3ccccc23)CC1
InChIInChI=1S/C21H19IN4O3/c23-13-21(18-4-7-22-14-24-18)5-9-25(10-6-21)12-15-11-16(20(28)29)19(27)26-8-2-1-3-17(15)26/h1-4,7-8,11,14H,5-6,9-10,12H2,(H,28,29)
InChIKeyGWOLUPCYFAYFGI-UHFFFAOYSA-N
XLogP2.80
TPSA98.17 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.31
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}

Analyze 1-[[4-cyano-4-(1λ3-ioda-3-azacyclohexa-1,3,5-trien-4-yl)piperidin-1-yl]methyl]-4-oxoquinolizine-3-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[[4-cyano-4-(1λ3-ioda-3-azacyclohexa-1,3,5-trien-4-yl)piperidin-1-yl]methyl]-4-oxoquinolizine-3-carboxylic acid?
The IUPAC name of 1-[[4-cyano-4-(1λ3-ioda-3-azacyclohexa-1,3,5-trien-4-yl)piperidin-1-yl]methyl]-4-oxoquinolizine-3-carboxylic acid (CID 147720998) is 1-[[4-cyano-4-(1λ3-ioda-3-azacyclohexa-1,3,5-trien-4-yl)piperidin-1-yl]methyl]-4-oxoquinolizine-3-carboxylic acid.
What is the SMILES notation for 1-[[4-cyano-4-(1λ3-ioda-3-azacyclohexa-1,3,5-trien-4-yl)piperidin-1-yl]methyl]-4-oxoquinolizine-3-carboxylic acid?
The canonical SMILES for 1-[[4-cyano-4-(1λ3-ioda-3-azacyclohexa-1,3,5-trien-4-yl)piperidin-1-yl]methyl]-4-oxoquinolizine-3-carboxylic acid is N#CC1(C2=NC=IC=C2)CCN(Cc2cc(C(=O)O)c(=O)n3ccccc23)CC1.
What is the InChIKey of 1-[[4-cyano-4-(1λ3-ioda-3-azacyclohexa-1,3,5-trien-4-yl)piperidin-1-yl]methyl]-4-oxoquinolizine-3-carboxylic acid?
The InChIKey is GWOLUPCYFAYFGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19IN4O3/c23-13-21(18-4-7-22-14-24-18)5-9-25(10-6-21)12-15-11-16(20(28)29)19(27)26-8-2-1-3-17(15)26/h1-4,7-8,11,14H,5-6,9-10,12H2,(H,28,29).
What are the key properties of 1-[[4-cyano-4-(1λ3-ioda-3-azacyclohexa-1,3,5-trien-4-yl)piperidin-1-yl]methyl]-4-oxoquinolizine-3-carboxylic acid?
1-[[4-cyano-4-(1λ3-ioda-3-azacyclohexa-1,3,5-trien-4-yl)piperidin-1-yl]methyl]-4-oxoquinolizine-3-carboxylic acid has a molecular weight of 502.31 g/mol, XLogP of 2.80, 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-(1λ3-ioda-3-azacyclohexa-1,3,5-trien-4-yl)piperidin-1-yl]methyl]-4-oxoquinolizine-3-carboxylic acid is sourced from PubChem (CID 147720998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).