(1S,5S,6S)-N-(2-hydroxyethyl)-5-[4-(hydroxymethyl)-2-iodo-6-methoxyphenoxy]-7-oxabicyclo[4.1.0]hept-3-ene-3-carboxamide

C17H20INO6 — CID 6717295

IUPAC(1S,5S,6S)-N-(2-hydroxyethyl)-5-[4-(hydroxymethyl)-2-iodo-6-methoxyphenoxy]-7-oxabicyclo[4.1.0]hept-3-ene-3-carboxamide
SMILESCOc1cc(CO)cc(I)c1O[C@H]1C=C(C(=O)NCCO)C[C@@H]2O[C@H]12
InChIInChI=1S/C17H20INO6/c1-23-12-5-9(8-21)4-11(18)15(12)24-13-6-10(7-14-16(13)25-14)17(22)19-2-3-20/h4-6,13-14,16,20-21H,2-3,7-8H2,1H3,(H,19,22)/t13-,14-,16+/m0/s1
InChIKeyWEOYOXXTGGIYIO-OFQRWUPVSA-N
MW461.25 g/mol
LogP0.75
Rot. Bonds7

About (1S,5S,6S)-N-(2-hydroxyethyl)-5-[4-(hydroxymethyl)-2-iodo-6-methoxyphenoxy]-7-oxabicyclo[4.1.0]hept-3-ene-3-carboxamide

(1S,5S,6S)-N-(2-hydroxyethyl)-5-[4-(hydroxymethyl)-2-iodo-6-methoxyphenoxy]-7-oxabicyclo[4.1.0]hept-3-ene-3-carboxamide (PubChem CID 6717295) has the molecular formula C17H20INO6 and a molecular weight of 461.25 g/mol. Its IUPAC name is (1S,5S,6S)-N-(2-hydroxyethyl)-5-[4-(hydroxymethyl)-2-iodo-6-methoxyphenoxy]-7-oxabicyclo[4.1.0]hept-3-ene-3-carboxamide.

Molecular Properties

Compound Name(1S,5S,6S)-N-(2-hydroxyethyl)-5-[4-(hydroxymethyl)-2-iodo-6-methoxyphenoxy]-7-oxabicyclo[4.1.0]hept-3-ene-3-carboxamide
PubChem CID6717295
Molecular FormulaC17H20INO6
Molecular Weight461.25 g/mol
Exact Mass461.03
IUPAC Name(1S,5S,6S)-N-(2-hydroxyethyl)-5-[4-(hydroxymethyl)-2-iodo-6-methoxyphenoxy]-7-oxabicyclo[4.1.0]hept-3-ene-3-carboxamide
SMILESCOc1cc(CO)cc(I)c1O[C@H]1C=C(C(=O)NCCO)C[C@@H]2O[C@H]12
InChIInChI=1S/C17H20INO6/c1-23-12-5-9(8-21)4-11(18)15(12)24-13-6-10(7-14-16(13)25-14)17(22)19-2-3-20/h4-6,13-14,16,20-21H,2-3,7-8H2,1H3,(H,19,22)/t13-,14-,16+/m0/s1
InChIKeyWEOYOXXTGGIYIO-OFQRWUPVSA-N
XLogP0.75
TPSA100.55 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.25
LogP ≤ 50.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (1S,5S,6S)-N-(2-hydroxyethyl)-5-[4-(hydroxymethyl)-2-iodo-6-methoxyphenoxy]-7-oxabicyclo[4.1.0]hept-3-ene-3-carboxamide with MolForge

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Related Compounds

5-[acetyl(2-methoxyethyl)amino]-4-hydroxy-N-(2-hydroxyethyl)-3-[4-(hydroxymethyl)-2-iodo-6-methoxyphenoxy]cyclohexene-1-carboxamide
CID 4548923
(3S,4S,5R)-5-[cyclopropylmethyl-(2-methoxyacetyl)amino]-4-hydroxy-N-(2-hydroxyethyl)-3-[4-(hydroxymethyl)-2-iodo-6-methoxyphenoxy]cyclohexene-1-carboxamide
CID 6721149
(3S,4S,5R)-5-[cyclobutanecarbonyl(cyclopropylmethyl)amino]-4-hydroxy-N-(2-hydroxyethyl)-3-[4-(hydroxymethyl)-2-iodo-6-methoxyphenoxy]cyclohexene-1-carboxamide
CID 6721157
(3S,4S,5R)-5-[cyclohexylmethyl(3-methoxypropanoyl)amino]-4-hydroxy-N-(2-hydroxyethyl)-3-[4-(hydroxymethyl)-2-iodo-6-methoxyphenoxy]cyclohexene-1-carboxamide
CID 6721297
(3S,4S,5R)-5-(1-adamantylmethylamino)-4-hydroxy-N-(2-hydroxyethyl)-3-[4-(hydroxymethyl)-2-iodo-6-methoxyphenoxy]cyclohexene-1-carboxamide
CID 6717370
(3S,4S,5R)-5-[cyclohexylmethyl(3-methylbut-2-enoyl)amino]-4-hydroxy-N-(2-hydroxyethyl)-3-[4-(hydroxymethyl)-2-iodo-6-methoxyphenoxy]cyclohexene-1-carboxamide
CID 6721300
(3S,4S,5R)-5-[cyclohexylmethyl(2-oxobutanoyl)amino]-4-hydroxy-N-(2-hydroxyethyl)-3-[4-(hydroxymethyl)-2-iodo-6-methoxyphenoxy]cyclohexene-1-carboxamide
CID 6721319
5-[cycloheptyl-(2-phenylacetyl)amino]-4-hydroxy-N-(2-hydroxyethyl)-3-[4-(hydroxymethyl)-2-iodo-6-methoxyphenoxy]cyclohexene-1-carboxamide
CID 5164661
(3S,4S,5R)-5-[benzyl(propanoyl)amino]-4-hydroxy-N-(2-hydroxyethyl)-3-[4-(hydroxymethyl)-2-iodo-6-methoxyphenoxy]cyclohexene-1-carboxamide
CID 6721472
(3S,4S,5R)-5-[cyclopropylmethyl(pent-4-enoyl)amino]-4-hydroxy-N-(2-hydroxyethyl)-3-[4-(hydroxymethyl)-2-iodo-6-methoxyphenoxy]cyclohexene-1-carboxamide
CID 6721152
(3S,4S,5R)-5-[dodecanoyl(hexyl)amino]-4-hydroxy-N-(2-hydroxyethyl)-3-[4-(hydroxymethyl)-2-iodo-6-methoxyphenoxy]cyclohexene-1-carboxamide
CID 6721065
5-[butanoyl(3-methylbutyl)amino]-4-hydroxy-N-(2-hydroxyethyl)-3-[4-(hydroxymethyl)-2-iodo-6-methoxyphenoxy]cyclohexene-1-carboxamide
CID 5236867

Frequently Asked Questions

What is the IUPAC name of (1S,5S,6S)-N-(2-hydroxyethyl)-5-[4-(hydroxymethyl)-2-iodo-6-methoxyphenoxy]-7-oxabicyclo[4.1.0]hept-3-ene-3-carboxamide?
The IUPAC name of (1S,5S,6S)-N-(2-hydroxyethyl)-5-[4-(hydroxymethyl)-2-iodo-6-methoxyphenoxy]-7-oxabicyclo[4.1.0]hept-3-ene-3-carboxamide (CID 6717295) is (1S,5S,6S)-N-(2-hydroxyethyl)-5-[4-(hydroxymethyl)-2-iodo-6-methoxyphenoxy]-7-oxabicyclo[4.1.0]hept-3-ene-3-carboxamide.
What is the SMILES notation for (1S,5S,6S)-N-(2-hydroxyethyl)-5-[4-(hydroxymethyl)-2-iodo-6-methoxyphenoxy]-7-oxabicyclo[4.1.0]hept-3-ene-3-carboxamide?
The canonical SMILES for (1S,5S,6S)-N-(2-hydroxyethyl)-5-[4-(hydroxymethyl)-2-iodo-6-methoxyphenoxy]-7-oxabicyclo[4.1.0]hept-3-ene-3-carboxamide is COc1cc(CO)cc(I)c1O[C@H]1C=C(C(=O)NCCO)C[C@@H]2O[C@H]12.
What is the InChIKey of (1S,5S,6S)-N-(2-hydroxyethyl)-5-[4-(hydroxymethyl)-2-iodo-6-methoxyphenoxy]-7-oxabicyclo[4.1.0]hept-3-ene-3-carboxamide?
The InChIKey is WEOYOXXTGGIYIO-OFQRWUPVSA-N. The full InChI is InChI=1S/C17H20INO6/c1-23-12-5-9(8-21)4-11(18)15(12)24-13-6-10(7-14-16(13)25-14)17(22)19-2-3-20/h4-6,13-14,16,20-21H,2-3,7-8H2,1H3,(H,19,22)/t13-,14-,16+/m0/s1.
What are the key properties of (1S,5S,6S)-N-(2-hydroxyethyl)-5-[4-(hydroxymethyl)-2-iodo-6-methoxyphenoxy]-7-oxabicyclo[4.1.0]hept-3-ene-3-carboxamide?
(1S,5S,6S)-N-(2-hydroxyethyl)-5-[4-(hydroxymethyl)-2-iodo-6-methoxyphenoxy]-7-oxabicyclo[4.1.0]hept-3-ene-3-carboxamide has a molecular weight of 461.25 g/mol, XLogP of 0.75, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5S,6S)-N-(2-hydroxyethyl)-5-[4-(hydroxymethyl)-2-iodo-6-methoxyphenoxy]-7-oxabicyclo[4.1.0]hept-3-ene-3-carboxamide is sourced from PubChem (CID 6717295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).