1-ethyl-6-iodo-4-oxo-7-piperazin-1-ylquinoline-3-carboxylic acid

C16H18IN3O3 — CID 102122995

IUPAC1-ethyl-6-iodo-4-oxo-7-piperazin-1-ylquinoline-3-carboxylic acid
SMILESCCn1cc(C(=O)O)c(=O)c2cc(I)c(N3CCNCC3)cc21
InChIInChI=1S/C16H18IN3O3/c1-2-19-9-11(16(22)23)15(21)10-7-12(17)14(8-13(10)19)20-5-3-18-4-6-20/h7-9,18H,2-6H2,1H3,(H,22,23)
InChIKeyDBHULNFLHVZJET-UHFFFAOYSA-N
MW427.24 g/mol
LogP1.73
Rot. Bonds3

About 1-ethyl-6-iodo-4-oxo-7-piperazin-1-ylquinoline-3-carboxylic acid

1-ethyl-6-iodo-4-oxo-7-piperazin-1-ylquinoline-3-carboxylic acid (PubChem CID 102122995) has the molecular formula C16H18IN3O3 and a molecular weight of 427.24 g/mol. Its IUPAC name is 1-ethyl-6-iodo-4-oxo-7-piperazin-1-ylquinoline-3-carboxylic acid.

Molecular Properties

Compound Name1-ethyl-6-iodo-4-oxo-7-piperazin-1-ylquinoline-3-carboxylic acid
PubChem CID102122995
Molecular FormulaC16H18IN3O3
Molecular Weight427.24 g/mol
Exact Mass427.04
IUPAC Name1-ethyl-6-iodo-4-oxo-7-piperazin-1-ylquinoline-3-carboxylic acid
SMILESCCn1cc(C(=O)O)c(=O)c2cc(I)c(N3CCNCC3)cc21
InChIInChI=1S/C16H18IN3O3/c1-2-19-9-11(16(22)23)15(21)10-7-12(17)14(8-13(10)19)20-5-3-18-4-6-20/h7-9,18H,2-6H2,1H3,(H,22,23)
InChIKeyDBHULNFLHVZJET-UHFFFAOYSA-N
XLogP1.73
TPSA74.57 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.24
LogP ≤ 51.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Launch Full Analysis

Related Compounds

1-ethyl-4-oxo-6,7-di(piperazin-1-yl)quinoline-3-carboxylic acid
CID 15797326
1,1-dimethoxyethane;1-ethyl-6-fluoro-4-oxo-7-piperazin-1-ylquinoline-3-carboxylic acid
CID 67896152
ethane;2-(1-ethyl-6-fluoro-4-oxo-7-piperazin-1-ylquinolin-3-yl)-2-oxoacetic acid
CID 144699505
1-ethyl-6-fluoro-4-oxo-7-piperazin-1-ylquinoline-3-carboxamide
CID 166276301
6-chloro-1-ethyl-4-oxo-7-piperidin-1-ylquinoline-3-carboxylic acid
CID 12944899
1-ethyl-7-fluoro-6-iodo-4-oxoquinoline-3-carboxylic acid
CID 68795840
7-(azepan-1-yl)-1-ethyl-6-fluoro-4-oxoquinoline-3-carboxylic acid
CID 30380123
1-ethyl-6-fluoro-4-oxo-7-piperazin-1-ylquinoline-3-carboxylic acid;1-ethyl-4-oxo-7-pyridin-4-ylquinoline-3-carboxylic acid
CID 70388183
1-ethyl-6,8-difluoro-7-(3-methylpiperazin-1-yl)-4-oxoquinoline-3-carboxylic acid;1-ethyl-6-fluoro-4-oxo-7-piperazin-1-ylquinoline-3-carboxylic acid
CID 66842758
1-ethyl-6-(18F)fluoro-7-(4-methylpiperazin-1-yl)-4-oxoquinoline-3-carboxylic acid
CID 10892926
1-ethyl-6-fluoro-N-(2-hydroxyethyl)-4-oxo-7-piperazin-1-ylquinoline-3-carboxamide
CID 10959389
1-ethyl-6-fluoro-7-(4-methylpiperazin-1-yl)-4-oxoquinoline-3-carboxylic acid;hydrate
CID 19829982

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-6-iodo-4-oxo-7-piperazin-1-ylquinoline-3-carboxylic acid?
The IUPAC name of 1-ethyl-6-iodo-4-oxo-7-piperazin-1-ylquinoline-3-carboxylic acid (CID 102122995) is 1-ethyl-6-iodo-4-oxo-7-piperazin-1-ylquinoline-3-carboxylic acid.
What is the SMILES notation for 1-ethyl-6-iodo-4-oxo-7-piperazin-1-ylquinoline-3-carboxylic acid?
The canonical SMILES for 1-ethyl-6-iodo-4-oxo-7-piperazin-1-ylquinoline-3-carboxylic acid is CCn1cc(C(=O)O)c(=O)c2cc(I)c(N3CCNCC3)cc21.
What is the InChIKey of 1-ethyl-6-iodo-4-oxo-7-piperazin-1-ylquinoline-3-carboxylic acid?
The InChIKey is DBHULNFLHVZJET-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18IN3O3/c1-2-19-9-11(16(22)23)15(21)10-7-12(17)14(8-13(10)19)20-5-3-18-4-6-20/h7-9,18H,2-6H2,1H3,(H,22,23).
What are the key properties of 1-ethyl-6-iodo-4-oxo-7-piperazin-1-ylquinoline-3-carboxylic acid?
1-ethyl-6-iodo-4-oxo-7-piperazin-1-ylquinoline-3-carboxylic acid has a molecular weight of 427.24 g/mol, XLogP of 1.73, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-6-iodo-4-oxo-7-piperazin-1-ylquinoline-3-carboxylic acid is sourced from PubChem (CID 102122995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).