[2-(cycloheptylamino)-2-oxoethyl] 2-(3,5-diiodo-4-oxo-1-pyridinyl)acetate

C16H20I2N2O4 — CID 4194818

IUPAC[2-(cycloheptylamino)-2-oxoethyl] 2-(3,5-diiodo-4-oxo-1-pyridinyl)acetate
SMILESO=C(COC(=O)Cn1cc(I)c(=O)c(I)c1)NC1CCCCCC1
InChIInChI=1S/C16H20I2N2O4/c17-12-7-20(8-13(18)16(12)23)9-15(22)24-10-14(21)19-11-5-3-1-2-4-6-11/h7-8,11H,1-6,9-10H2,(H,19,21)
InChIKeyYXHJJJQYYYRRLE-UHFFFAOYSA-N
MW558.15 g/mol
LogP2.44
Rot. Bonds5

About [2-(cycloheptylamino)-2-oxoethyl] 2-(3,5-diiodo-4-oxo-1-pyridinyl)acetate

[2-(cycloheptylamino)-2-oxoethyl] 2-(3,5-diiodo-4-oxo-1-pyridinyl)acetate (PubChem CID 4194818) has the molecular formula C16H20I2N2O4 and a molecular weight of 558.15 g/mol. Its IUPAC name is [2-(cycloheptylamino)-2-oxoethyl] 2-(3,5-diiodo-4-oxo-1-pyridinyl)acetate.

Molecular Properties

Compound Name[2-(cycloheptylamino)-2-oxoethyl] 2-(3,5-diiodo-4-oxo-1-pyridinyl)acetate
PubChem CID4194818
Molecular FormulaC16H20I2N2O4
Molecular Weight558.15 g/mol
Exact Mass557.95
IUPAC Name[2-(cycloheptylamino)-2-oxoethyl] 2-(3,5-diiodo-4-oxo-1-pyridinyl)acetate
SMILESO=C(COC(=O)Cn1cc(I)c(=O)c(I)c1)NC1CCCCCC1
InChIInChI=1S/C16H20I2N2O4/c17-12-7-20(8-13(18)16(12)23)9-15(22)24-10-14(21)19-11-5-3-1-2-4-6-11/h7-8,11H,1-6,9-10H2,(H,19,21)
InChIKeyYXHJJJQYYYRRLE-UHFFFAOYSA-N
XLogP2.44
TPSA77.40 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500558.15
LogP ≤ 52.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[2-(cyclopentylamino)-2-oxoethyl] 2-[(3aS,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]acetate
CID 7906852
[2-(cycloheptylamino)-2-oxoethyl] 2-[(1R,2S,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]acetate
CID 98362648
[2-(cyclooctylamino)-2-oxoethyl] 2-(5,6-dichloro-1,3-dioxoisoindol-2-yl)acetate
CID 35776839
2-(3-amino-5-bromo-4-oxo-1-pyridinyl)-N-cycloheptylacetamide
CID 103961997
[2-(cyclohexylamino)-2-oxoethyl] 2-(1,1-dioxo-1,4-thiazinan-4-yl)acetate
CID 55998967
[2-(cyclohexylamino)-2-oxoethyl] 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetate
CID 4240792
[2-(cyclooctylamino)-2-oxoethyl] 2-(2,4,6-trimethylphenoxy)acetate
CID 24817967
[2-(cyclooctylamino)-2-oxoethyl] 2-(3,5-dimethylphenoxy)acetate
CID 23884530
[2-(cyclopentylamino)-2-oxoethyl] 2-(benzotriazol-1-yl)acetate
CID 23908032
[2-(cycloheptylamino)-2-oxoethyl] 2-(2,4,5-trichlorophenoxy)acetate
CID 23825650
[2-(cyclohexylcarbamoylamino)-2-oxoethyl] 2-[(3aS,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]acetate
CID 7906700
N-cyclohexyl-2-(4-iodophenoxy)acetamide
CID 1313853

Frequently Asked Questions

What is the IUPAC name of [2-(cycloheptylamino)-2-oxoethyl] 2-(3,5-diiodo-4-oxo-1-pyridinyl)acetate?
The IUPAC name of [2-(cycloheptylamino)-2-oxoethyl] 2-(3,5-diiodo-4-oxo-1-pyridinyl)acetate (CID 4194818) is [2-(cycloheptylamino)-2-oxoethyl] 2-(3,5-diiodo-4-oxo-1-pyridinyl)acetate.
What is the SMILES notation for [2-(cycloheptylamino)-2-oxoethyl] 2-(3,5-diiodo-4-oxo-1-pyridinyl)acetate?
The canonical SMILES for [2-(cycloheptylamino)-2-oxoethyl] 2-(3,5-diiodo-4-oxo-1-pyridinyl)acetate is O=C(COC(=O)Cn1cc(I)c(=O)c(I)c1)NC1CCCCCC1.
What is the InChIKey of [2-(cycloheptylamino)-2-oxoethyl] 2-(3,5-diiodo-4-oxo-1-pyridinyl)acetate?
The InChIKey is YXHJJJQYYYRRLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20I2N2O4/c17-12-7-20(8-13(18)16(12)23)9-15(22)24-10-14(21)19-11-5-3-1-2-4-6-11/h7-8,11H,1-6,9-10H2,(H,19,21).
What are the key properties of [2-(cycloheptylamino)-2-oxoethyl] 2-(3,5-diiodo-4-oxo-1-pyridinyl)acetate?
[2-(cycloheptylamino)-2-oxoethyl] 2-(3,5-diiodo-4-oxo-1-pyridinyl)acetate has a molecular weight of 558.15 g/mol, XLogP of 2.44, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(cycloheptylamino)-2-oxoethyl] 2-(3,5-diiodo-4-oxo-1-pyridinyl)acetate is sourced from PubChem (CID 4194818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).