6-[(2S)-2-iodo-2-morpholin-4-ylethyl]-4-oxo-1H-quinoline-3-carboxylic acid

C16H17IN2O4 — CID 174617286

IUPAC6-[(2S)-2-iodo-2-morpholin-4-ylethyl]-4-oxo-1H-quinoline-3-carboxylic acid
SMILESO=C(O)c1c[nH]c2ccc(C[C@H](I)N3CCOCC3)cc2c1=O
InChIInChI=1S/C16H17IN2O4/c17-14(19-3-5-23-6-4-19)8-10-1-2-13-11(7-10)15(20)12(9-18-13)16(21)22/h1-2,7,9,14H,3-6,8H2,(H,18,20)(H,21,22)/t14-/m1/s1
InChIKeyWBZYQCGXTYJLTO-CQSZACIVSA-N
MW428.23 g/mol
LogP1.86
Rot. Bonds4

About 6-[(2S)-2-iodo-2-morpholin-4-ylethyl]-4-oxo-1H-quinoline-3-carboxylic acid

6-[(2S)-2-iodo-2-morpholin-4-ylethyl]-4-oxo-1H-quinoline-3-carboxylic acid (PubChem CID 174617286) has the molecular formula C16H17IN2O4 and a molecular weight of 428.23 g/mol. Its IUPAC name is 6-[(2S)-2-iodo-2-morpholin-4-ylethyl]-4-oxo-1H-quinoline-3-carboxylic acid.

Molecular Properties

Compound Name6-[(2S)-2-iodo-2-morpholin-4-ylethyl]-4-oxo-1H-quinoline-3-carboxylic acid
PubChem CID174617286
Molecular FormulaC16H17IN2O4
Molecular Weight428.23 g/mol
Exact Mass428.02
IUPAC Name6-[(2S)-2-iodo-2-morpholin-4-ylethyl]-4-oxo-1H-quinoline-3-carboxylic acid
SMILESO=C(O)c1c[nH]c2ccc(C[C@H](I)N3CCOCC3)cc2c1=O
InChIInChI=1S/C16H17IN2O4/c17-14(19-3-5-23-6-4-19)8-10-1-2-13-11(7-10)15(20)12(9-18-13)16(21)22/h1-2,7,9,14H,3-6,8H2,(H,18,20)(H,21,22)/t14-/m1/s1
InChIKeyWBZYQCGXTYJLTO-CQSZACIVSA-N
XLogP1.86
TPSA82.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.23
LogP ≤ 51.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

Analyze 6-[(2S)-2-iodo-2-morpholin-4-ylethyl]-4-oxo-1H-quinoline-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

Related Compounds

6-hexyl-4-oxo-1H-quinoline-3-carboxylic acid
CID 118577946
N-[3-(4-chlorophenyl)-2-[2-(2-methoxyethoxy)ethoxy]propyl]-6-(morpholin-4-ylmethyl)-4-oxo-1H-quinoline-3-carboxamide
CID 70202371
6-[(4-fluorophenyl)methoxy]-4-oxo-1H-quinoline-3-carboxylic acid
CID 70992531
pentan-3-yl 6-ethyl-4-oxo-1H-quinoline-3-carboxylate
CID 11716193
6-(4-methylpiperazin-1-yl)sulfonyl-4-oxo-1H-quinoline-3-carboxylic acid
CID 3236136
4-oxo-6-thiophen-2-yl-1H-quinoline-3-carboxylic acid
CID 70686353
6-methoxy-N-(2-morpholin-4-ylethyl)-4-oxo-1H-quinoline-3-carboxamide
CID 91639821
6-chloro-N-[[3-(morpholin-4-ylmethyl)phenyl]methyl]-4-oxo-1H-quinoline-3-carboxamide
CID 18473163
4-oxo-6-[[4-(trifluoromethyl)phenyl]methoxy]-1H-quinoline-3-carboxylic acid
CID 162518072
6-benzyl-3-[(3S)-3-(18F)fluoropyrrolidine-1-carbonyl]-1H-quinolin-4-one
CID 25235219
4-oxo-6-[(3S)-2-oxo-3-phenyl-3-[(4-phenylbenzoyl)amino]propyl]-1H-quinoline-3-carboxylic acid
CID 159472944
6-[[2-fluoro-4-(2-fluoro-4-pyridinyl)phenyl]methyl]-4-oxo-1H-quinoline-3-carboxylic acid
CID 69011082

Frequently Asked Questions

What is the IUPAC name of 6-[(2S)-2-iodo-2-morpholin-4-ylethyl]-4-oxo-1H-quinoline-3-carboxylic acid?
The IUPAC name of 6-[(2S)-2-iodo-2-morpholin-4-ylethyl]-4-oxo-1H-quinoline-3-carboxylic acid (CID 174617286) is 6-[(2S)-2-iodo-2-morpholin-4-ylethyl]-4-oxo-1H-quinoline-3-carboxylic acid.
What is the SMILES notation for 6-[(2S)-2-iodo-2-morpholin-4-ylethyl]-4-oxo-1H-quinoline-3-carboxylic acid?
The canonical SMILES for 6-[(2S)-2-iodo-2-morpholin-4-ylethyl]-4-oxo-1H-quinoline-3-carboxylic acid is O=C(O)c1c[nH]c2ccc(C[C@H](I)N3CCOCC3)cc2c1=O.
What is the InChIKey of 6-[(2S)-2-iodo-2-morpholin-4-ylethyl]-4-oxo-1H-quinoline-3-carboxylic acid?
The InChIKey is WBZYQCGXTYJLTO-CQSZACIVSA-N. The full InChI is InChI=1S/C16H17IN2O4/c17-14(19-3-5-23-6-4-19)8-10-1-2-13-11(7-10)15(20)12(9-18-13)16(21)22/h1-2,7,9,14H,3-6,8H2,(H,18,20)(H,21,22)/t14-/m1/s1.
What are the key properties of 6-[(2S)-2-iodo-2-morpholin-4-ylethyl]-4-oxo-1H-quinoline-3-carboxylic acid?
6-[(2S)-2-iodo-2-morpholin-4-ylethyl]-4-oxo-1H-quinoline-3-carboxylic acid has a molecular weight of 428.23 g/mol, XLogP of 1.86, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(2S)-2-iodo-2-morpholin-4-ylethyl]-4-oxo-1H-quinoline-3-carboxylic acid is sourced from PubChem (CID 174617286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).