2-bromo-N-(1-methoxy-1λ3-iodinan-4-yl)quinoline-4-carboxamide

C16H18BrIN2O2 — CID 172628239

IUPAC2-bromo-N-(1-methoxy-1λ3-iodinan-4-yl)quinoline-4-carboxamide
SMILESCOI1CCC(NC(=O)c2cc(Br)nc3ccccc23)CC1
InChIInChI=1S/C16H18BrIN2O2/c1-22-18-8-6-11(7-9-18)19-16(21)13-10-15(17)20-14-5-3-2-4-12(13)14/h2-5,10-11H,6-9H2,1H3,(H,19,21)
InChIKeyABYMCJBUJZFNEW-UHFFFAOYSA-N
MW477.14 g/mol
LogP3.96
Rot. Bonds3

About 2-bromo-N-(1-methoxy-1λ3-iodinan-4-yl)quinoline-4-carboxamide

2-bromo-N-(1-methoxy-1λ3-iodinan-4-yl)quinoline-4-carboxamide (PubChem CID 172628239) has the molecular formula C16H18BrIN2O2 and a molecular weight of 477.14 g/mol. Its IUPAC name is 2-bromo-N-(1-methoxy-1λ3-iodinan-4-yl)quinoline-4-carboxamide.

Molecular Properties

Compound Name2-bromo-N-(1-methoxy-1λ3-iodinan-4-yl)quinoline-4-carboxamide
PubChem CID172628239
Molecular FormulaC16H18BrIN2O2
Molecular Weight477.14 g/mol
Exact Mass475.96
IUPAC Name2-bromo-N-(1-methoxy-1λ3-iodinan-4-yl)quinoline-4-carboxamide
SMILESCOI1CCC(NC(=O)c2cc(Br)nc3ccccc23)CC1
InChIInChI=1S/C16H18BrIN2O2/c1-22-18-8-6-11(7-9-18)19-16(21)13-10-15(17)20-14-5-3-2-4-12(13)14/h2-5,10-11H,6-9H2,1H3,(H,19,21)
InChIKeyABYMCJBUJZFNEW-UHFFFAOYSA-N
XLogP3.96
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.14
LogP ≤ 53.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

2-[[4-(cyclopropylcarbamoyl)quinolin-2-yl]amino]propanoic acid
CID 122058339
2-(2,4-dimethoxyphenyl)-N-[4-[[2-(2,4-dimethoxyphenyl)quinoline-4-carbonyl]amino]cyclohexyl]quinoline-4-carboxamide
CID 3575528
2-[(5-bromothiophen-2-yl)methyl-methylamino]-N-cyclopropylquinoline-4-carboxamide
CID 112802320
N-(4-hydroxycyclohexyl)-2-phenylquinoline-4-carboxamide
CID 78767510
N-cyclopropyl-2-pyridin-2-ylquinoline-4-carboxamide
CID 757672
N-cyclohexyl-2-(3,5-dimethylanilino)quinoline-4-carboxamide
CID 15990902
2-methyl-N-[(3S)-pyrrolidin-3-yl]quinoline-4-carboxamide
CID 79689593
N-cyclopentyl-2-pyridin-2-ylquinoline-4-carboxamide
CID 4232578
N-(azepan-4-yl)-2-methylquinoline-4-carboxamide
CID 105058000
N-cyclopentyl-2-(2,4-dimethylphenyl)quinoline-4-carboxamide
CID 3667431
N-cyclohexyl-2-pyridin-2-ylquinoline-4-carboxamide
CID 757634
N-[(3S,4R)-3-hydroxyoxan-4-yl]-2-methoxyquinoline-4-carboxamide
CID 91785243

Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-(1-methoxy-1λ3-iodinan-4-yl)quinoline-4-carboxamide?
The IUPAC name of 2-bromo-N-(1-methoxy-1λ3-iodinan-4-yl)quinoline-4-carboxamide (CID 172628239) is 2-bromo-N-(1-methoxy-1λ3-iodinan-4-yl)quinoline-4-carboxamide.
What is the SMILES notation for 2-bromo-N-(1-methoxy-1λ3-iodinan-4-yl)quinoline-4-carboxamide?
The canonical SMILES for 2-bromo-N-(1-methoxy-1λ3-iodinan-4-yl)quinoline-4-carboxamide is COI1CCC(NC(=O)c2cc(Br)nc3ccccc23)CC1.
What is the InChIKey of 2-bromo-N-(1-methoxy-1λ3-iodinan-4-yl)quinoline-4-carboxamide?
The InChIKey is ABYMCJBUJZFNEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18BrIN2O2/c1-22-18-8-6-11(7-9-18)19-16(21)13-10-15(17)20-14-5-3-2-4-12(13)14/h2-5,10-11H,6-9H2,1H3,(H,19,21).
What are the key properties of 2-bromo-N-(1-methoxy-1λ3-iodinan-4-yl)quinoline-4-carboxamide?
2-bromo-N-(1-methoxy-1λ3-iodinan-4-yl)quinoline-4-carboxamide has a molecular weight of 477.14 g/mol, XLogP of 3.96, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N-(1-methoxy-1λ3-iodinan-4-yl)quinoline-4-carboxamide is sourced from PubChem (CID 172628239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).