6-iodo-7-(1-methylpyrrolidin-3-yl)-4-oxo-1H-quinoline-3-carboxylic acid

C15H15IN2O3 — CID 67028835

IUPAC6-iodo-7-(1-methylpyrrolidin-3-yl)-4-oxo-1H-quinoline-3-carboxylic acid
SMILESCN1CCC(c2cc3[nH]cc(C(=O)O)c(=O)c3cc2I)C1
InChIInChI=1S/C15H15IN2O3/c1-18-3-2-8(7-18)9-5-13-10(4-12(9)16)14(19)11(6-17-13)15(20)21/h4-6,8H,2-3,7H2,1H3,(H,17,19)(H,20,21)
InChIKeyNCIODJYZHUKLLI-UHFFFAOYSA-N
MW398.20 g/mol
LogP2.25
Rot. Bonds2

About 6-iodo-7-(1-methylpyrrolidin-3-yl)-4-oxo-1H-quinoline-3-carboxylic acid

6-iodo-7-(1-methylpyrrolidin-3-yl)-4-oxo-1H-quinoline-3-carboxylic acid (PubChem CID 67028835) has the molecular formula C15H15IN2O3 and a molecular weight of 398.20 g/mol. Its IUPAC name is 6-iodo-7-(1-methylpyrrolidin-3-yl)-4-oxo-1H-quinoline-3-carboxylic acid.

Molecular Properties

Compound Name6-iodo-7-(1-methylpyrrolidin-3-yl)-4-oxo-1H-quinoline-3-carboxylic acid
PubChem CID67028835
Molecular FormulaC15H15IN2O3
Molecular Weight398.20 g/mol
Exact Mass398.01
IUPAC Name6-iodo-7-(1-methylpyrrolidin-3-yl)-4-oxo-1H-quinoline-3-carboxylic acid
SMILESCN1CCC(c2cc3[nH]cc(C(=O)O)c(=O)c3cc2I)C1
InChIInChI=1S/C15H15IN2O3/c1-18-3-2-8(7-18)9-5-13-10(4-12(9)16)14(19)11(6-17-13)15(20)21/h4-6,8H,2-3,7H2,1H3,(H,17,19)(H,20,21)
InChIKeyNCIODJYZHUKLLI-UHFFFAOYSA-N
XLogP2.25
TPSA73.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.20
LogP ≤ 52.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

7-iodo-6-methyl-4-oxo-1H-quinoline-3-carboxylic acid
CID 22054488
7-(1-hydroxypropan-2-yl)-6-iodo-4-oxo-1H-quinoline-3-carboxylic acid
CID 67028549
7-(3-aminopyrrolidin-1-yl)-6-fluoro-4-oxo-1H-quinoline-3-carboxylic acid
CID 19018952
6-bromo-5-iodo-1H-indole-3-carboxylic acid
CID 126970262
7-fluoro-6-hydroxy-4-oxo-1H-quinoline-3-carboxylic acid;methanethiol
CID 142937709
3-(1-methylpyrrolidin-3-yl)-1H-indole
CID 19337
6-(4-methylpiperazin-1-yl)sulfonyl-4-oxo-1H-quinoline-3-carboxylic acid
CID 3236136
7-[(3R)-3-aminoazepan-1-yl]-4-oxo-1H-quinoline-3-carboxylic acid
CID 46917304
6-[fluoro(methyl)amino]-7-[3-(methylaminomethyl)pyrrolidin-1-yl]-4-oxo-1H-quinoline-3-carboxylic acid
CID 88690154
5-bromo-3-(1-methylpyrrolidin-3-yl)-1H-indole
CID 15326275
6,7-bis(2-fluoroethyl)-4-oxo-1H-quinoline-3-carboxylic acid
CID 70495268
5-(1-methylpyrrolidin-3-yl)-1H-pyrazole-3-carboxylic acid
CID 115020200

Frequently Asked Questions

What is the IUPAC name of 6-iodo-7-(1-methylpyrrolidin-3-yl)-4-oxo-1H-quinoline-3-carboxylic acid?
The IUPAC name of 6-iodo-7-(1-methylpyrrolidin-3-yl)-4-oxo-1H-quinoline-3-carboxylic acid (CID 67028835) is 6-iodo-7-(1-methylpyrrolidin-3-yl)-4-oxo-1H-quinoline-3-carboxylic acid.
What is the SMILES notation for 6-iodo-7-(1-methylpyrrolidin-3-yl)-4-oxo-1H-quinoline-3-carboxylic acid?
The canonical SMILES for 6-iodo-7-(1-methylpyrrolidin-3-yl)-4-oxo-1H-quinoline-3-carboxylic acid is CN1CCC(c2cc3[nH]cc(C(=O)O)c(=O)c3cc2I)C1.
What is the InChIKey of 6-iodo-7-(1-methylpyrrolidin-3-yl)-4-oxo-1H-quinoline-3-carboxylic acid?
The InChIKey is NCIODJYZHUKLLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15IN2O3/c1-18-3-2-8(7-18)9-5-13-10(4-12(9)16)14(19)11(6-17-13)15(20)21/h4-6,8H,2-3,7H2,1H3,(H,17,19)(H,20,21).
What are the key properties of 6-iodo-7-(1-methylpyrrolidin-3-yl)-4-oxo-1H-quinoline-3-carboxylic acid?
6-iodo-7-(1-methylpyrrolidin-3-yl)-4-oxo-1H-quinoline-3-carboxylic acid has a molecular weight of 398.20 g/mol, XLogP of 2.25, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-iodo-7-(1-methylpyrrolidin-3-yl)-4-oxo-1H-quinoline-3-carboxylic acid is sourced from PubChem (CID 67028835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).