N-[5-(4-formyl-2-iodo-6-methoxyphenoxy)-6-hydroxy-3-(2-hydroxyethylcarbamoyl)cyclohex-3-en-1-yl]-N-[2-(3-methoxyphenyl)ethyl]oxolane-2-carboxamide

C31H37IN2O9 — CID 4596662

IUPACN-[5-(4-formyl-2-iodo-6-methoxyphenoxy)-6-hydroxy-3-(2-hydroxyethylcarbamoyl)cyclohex-3-en-1-yl]-N-[2-(3-methoxyphenyl)ethyl]oxolane-2-carboxamide
SMILESCOc1cccc(CCN(C(=O)C2CCCO2)C2CC(C(=O)NCCO)=CC(Oc3c(I)cc(C=O)cc3OC)C2O)c1
InChIInChI=1S/C31H37IN2O9/c1-40-22-6-3-5-19(13-22)8-10-34(31(39)25-7-4-12-42-25)24-16-21(30(38)33-9-11-35)17-26(28(24)37)43-29-23(32)14-20(18-36)15-27(29)41-2/h3,5-6,13-15,17-18,24-26,28,35,37H,4,7-12,16H2,1-2H3,(H,33,38)
InChIKeyJUSATOGIRFZEQU-UHFFFAOYSA-N
MW708.55 g/mol
LogP2.29
Rot. Bonds13

About N-[5-(4-formyl-2-iodo-6-methoxyphenoxy)-6-hydroxy-3-(2-hydroxyethylcarbamoyl)cyclohex-3-en-1-yl]-N-[2-(3-methoxyphenyl)ethyl]oxolane-2-carboxamide

N-[5-(4-formyl-2-iodo-6-methoxyphenoxy)-6-hydroxy-3-(2-hydroxyethylcarbamoyl)cyclohex-3-en-1-yl]-N-[2-(3-methoxyphenyl)ethyl]oxolane-2-carboxamide (PubChem CID 4596662) has the molecular formula C31H37IN2O9 and a molecular weight of 708.55 g/mol. Its IUPAC name is N-[5-(4-formyl-2-iodo-6-methoxyphenoxy)-6-hydroxy-3-(2-hydroxyethylcarbamoyl)cyclohex-3-en-1-yl]-N-[2-(3-methoxyphenyl)ethyl]oxolane-2-carboxamide.

Molecular Properties

Compound NameN-[5-(4-formyl-2-iodo-6-methoxyphenoxy)-6-hydroxy-3-(2-hydroxyethylcarbamoyl)cyclohex-3-en-1-yl]-N-[2-(3-methoxyphenyl)ethyl]oxolane-2-carboxamide
PubChem CID4596662
Molecular FormulaC31H37IN2O9
Molecular Weight708.55 g/mol
Exact Mass708.15
IUPAC NameN-[5-(4-formyl-2-iodo-6-methoxyphenoxy)-6-hydroxy-3-(2-hydroxyethylcarbamoyl)cyclohex-3-en-1-yl]-N-[2-(3-methoxyphenyl)ethyl]oxolane-2-carboxamide
SMILESCOc1cccc(CCN(C(=O)C2CCCO2)C2CC(C(=O)NCCO)=CC(Oc3c(I)cc(C=O)cc3OC)C2O)c1
InChIInChI=1S/C31H37IN2O9/c1-40-22-6-3-5-19(13-22)8-10-34(31(39)25-7-4-12-42-25)24-16-21(30(38)33-9-11-35)17-26(28(24)37)43-29-23(32)14-20(18-36)15-27(29)41-2/h3,5-6,13-15,17-18,24-26,28,35,37H,4,7-12,16H2,1-2H3,(H,33,38)
InChIKeyJUSATOGIRFZEQU-UHFFFAOYSA-N
XLogP2.29
TPSA143.86 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500708.55
LogP ≤ 52.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

(3S,4S,5R)-5-[cyclopropanecarbonyl-[2-(3-methoxyphenyl)ethyl]amino]-3-(4-formyl-2-iodo-6-methoxyphenoxy)-4-hydroxy-N-(2-hydroxyethyl)cyclohexene-1-carboxamide
CID 6719939
(3S,4S,5R)-3-(4-formyl-2-iodo-6-methoxyphenoxy)-4-hydroxy-N-(2-hydroxyethyl)-5-[2-(3-methoxyphenyl)ethyl-(3-methoxypropanoyl)amino]cyclohexene-1-carboxamide
CID 6719930
(3S,4S,5R)-3-(4-formyl-2-iodo-6-methoxyphenoxy)-4-hydroxy-N-(2-hydroxyethyl)-5-[(2-methoxyacetyl)-[2-(3-methoxyphenyl)ethyl]amino]cyclohexene-1-carboxamide
CID 6719932
5-[butanoyl-[2-(3-methoxyphenyl)ethyl]amino]-3-(4-formyl-2-iodo-6-methoxyphenoxy)-4-hydroxy-N-(2-hydroxyethyl)cyclohexene-1-carboxamide
CID 4169451
N-[(1R,5S,6S)-5-(4-formyl-2-iodo-6-methoxyphenoxy)-6-hydroxy-3-(2-hydroxyethylcarbamoyl)cyclohex-3-en-1-yl]-N-hexyloxolane-2-carboxamide
CID 6719282
N-[(4-fluorophenyl)methyl]-N-[(1R,5S,6S)-5-(4-formyl-2-iodo-6-methoxyphenoxy)-6-hydroxy-3-(2-hydroxyethylcarbamoyl)cyclohex-3-en-1-yl]oxolane-2-carboxamide
CID 6719762
N-[(1R,5S,6S)-5-(4-formyl-2-iodo-6-methoxyphenoxy)-6-hydroxy-3-(2-hydroxyethylcarbamoyl)cyclohex-3-en-1-yl]-7-methoxy-N-[2-(3-methoxyphenyl)ethyl]-1-benzofuran-2-carboxamide
CID 6719949
(3S,4S,5R)-5-[2-(2,5-dimethoxyphenyl)ethyl-(2-phenylacetyl)amino]-3-(4-formyl-2-iodo-6-methoxyphenoxy)-4-hydroxy-N-(2-hydroxyethyl)cyclohexene-1-carboxamide
CID 6720041
(3S,4S,5R)-5-[2-(3-fluorophenyl)ethyl-propanoylamino]-3-(4-formyl-2-iodo-6-methoxyphenoxy)-4-hydroxy-N-(2-hydroxyethyl)cyclohexene-1-carboxamide
CID 6719985
N-benzyl-N-[(1R,5S,6S)-6-hydroxy-3-(2-hydroxyethylcarbamoyl)-5-[4-(hydroxymethyl)-2-iodo-6-methoxyphenoxy]cyclohex-3-en-1-yl]oxolane-2-carboxamide
CID 6721489
5-[cyclobutanecarbonyl(2-morpholin-4-ylethyl)amino]-3-(4-formyl-2-iodo-6-methoxyphenoxy)-4-hydroxy-N-(2-hydroxyethyl)cyclohexene-1-carboxamide
CID 4525364
(3S,4S,5R)-5-[cyclopentanecarbonyl(2-morpholin-4-ylethyl)amino]-3-(4-formyl-2-iodo-6-methoxyphenoxy)-4-hydroxy-N-(2-hydroxyethyl)cyclohexene-1-carboxamide
CID 6719641

Frequently Asked Questions

What is the IUPAC name of N-[5-(4-formyl-2-iodo-6-methoxyphenoxy)-6-hydroxy-3-(2-hydroxyethylcarbamoyl)cyclohex-3-en-1-yl]-N-[2-(3-methoxyphenyl)ethyl]oxolane-2-carboxamide?
The IUPAC name of N-[5-(4-formyl-2-iodo-6-methoxyphenoxy)-6-hydroxy-3-(2-hydroxyethylcarbamoyl)cyclohex-3-en-1-yl]-N-[2-(3-methoxyphenyl)ethyl]oxolane-2-carboxamide (CID 4596662) is N-[5-(4-formyl-2-iodo-6-methoxyphenoxy)-6-hydroxy-3-(2-hydroxyethylcarbamoyl)cyclohex-3-en-1-yl]-N-[2-(3-methoxyphenyl)ethyl]oxolane-2-carboxamide.
What is the SMILES notation for N-[5-(4-formyl-2-iodo-6-methoxyphenoxy)-6-hydroxy-3-(2-hydroxyethylcarbamoyl)cyclohex-3-en-1-yl]-N-[2-(3-methoxyphenyl)ethyl]oxolane-2-carboxamide?
The canonical SMILES for N-[5-(4-formyl-2-iodo-6-methoxyphenoxy)-6-hydroxy-3-(2-hydroxyethylcarbamoyl)cyclohex-3-en-1-yl]-N-[2-(3-methoxyphenyl)ethyl]oxolane-2-carboxamide is COc1cccc(CCN(C(=O)C2CCCO2)C2CC(C(=O)NCCO)=CC(Oc3c(I)cc(C=O)cc3OC)C2O)c1.
What is the InChIKey of N-[5-(4-formyl-2-iodo-6-methoxyphenoxy)-6-hydroxy-3-(2-hydroxyethylcarbamoyl)cyclohex-3-en-1-yl]-N-[2-(3-methoxyphenyl)ethyl]oxolane-2-carboxamide?
The InChIKey is JUSATOGIRFZEQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H37IN2O9/c1-40-22-6-3-5-19(13-22)8-10-34(31(39)25-7-4-12-42-25)24-16-21(30(38)33-9-11-35)17-26(28(24)37)43-29-23(32)14-20(18-36)15-27(29)41-2/h3,5-6,13-15,17-18,24-26,28,35,37H,4,7-12,16H2,1-2H3,(H,33,38).
What are the key properties of N-[5-(4-formyl-2-iodo-6-methoxyphenoxy)-6-hydroxy-3-(2-hydroxyethylcarbamoyl)cyclohex-3-en-1-yl]-N-[2-(3-methoxyphenyl)ethyl]oxolane-2-carboxamide?
N-[5-(4-formyl-2-iodo-6-methoxyphenoxy)-6-hydroxy-3-(2-hydroxyethylcarbamoyl)cyclohex-3-en-1-yl]-N-[2-(3-methoxyphenyl)ethyl]oxolane-2-carboxamide has a molecular weight of 708.55 g/mol, XLogP of 2.29, 13 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-(4-formyl-2-iodo-6-methoxyphenoxy)-6-hydroxy-3-(2-hydroxyethylcarbamoyl)cyclohex-3-en-1-yl]-N-[2-(3-methoxyphenyl)ethyl]oxolane-2-carboxamide is sourced from PubChem (CID 4596662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).