4-hydroxy-N-(2-hydroxyethyl)-3-[4-(hydroxymethyl)-2-iodo-6-methoxyphenoxy]-5-[2-morpholin-4-ylethyl(2-oxobutanoyl)amino]cyclohexene-1-carboxamide

About 4-hydroxy-N-(2-hydroxyethyl)-3-[4-(hydroxymethyl)-2-iodo-6-methoxyphenoxy]-5-[2-morpholin-4-ylethyl(2-oxobutanoyl)amino]cyclohexene-1-carboxamide

4-hydroxy-N-(2-hydroxyethyl)-3-[4-(hydroxymethyl)-2-iodo-6-methoxyphenoxy]-5-[2-morpholin-4-ylethyl(2-oxobutanoyl)amino]cyclohexene-1-carboxamide (PubChem CID 3438318) has the molecular formula C27H38IN3O9 and a molecular weight of 675.52 g/mol. Its IUPAC name is 4-hydroxy-N-(2-hydroxyethyl)-3-[4-(hydroxymethyl)-2-iodo-6-methoxyphenoxy]-5-[2-morpholin-4-ylethyl(2-oxobutanoyl)amino]cyclohexene-1-carboxamide.

Molecular Properties

Compound Name	4-hydroxy-N-(2-hydroxyethyl)-3-[4-(hydroxymethyl)-2-iodo-6-methoxyphenoxy]-5-[2-morpholin-4-ylethyl(2-oxobutanoyl)amino]cyclohexene-1-carboxamide
PubChem CID	3438318
Molecular Formula	C27H38IN3O9
Molecular Weight	675.52 g/mol
Exact Mass	675.17
IUPAC Name	4-hydroxy-N-(2-hydroxyethyl)-3-[4-(hydroxymethyl)-2-iodo-6-methoxyphenoxy]-5-[2-morpholin-4-ylethyl(2-oxobutanoyl)amino]cyclohexene-1-carboxamide
SMILES	CCC(=O)C(=O)N(CCN1CCOCC1)C1CC(C(=O)NCCO)=CC(Oc2c(I)cc(CO)cc2OC)C1O
InChI	InChI=1S/C27H38IN3O9/c1-3-21(34)27(37)31(6-5-30-7-10-39-11-8-30)20-14-18(26(36)29-4-9-32)15-22(24(20)35)40-25-19(28)12-17(16-33)13-23(25)38-2/h12-13,15,20,22,24,32-33,35H,3-11,14,16H2,1-2H3,(H,29,36)
InChIKey	UZAXSGGHMWTYIR-UHFFFAOYSA-N
XLogP	-0.15
TPSA	158.10 Å²
H-Bond Donors	4
H-Bond Acceptors	10
Rotatable Bonds	13
Heavy Atoms	40
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	675.52
LogP ≤ 5	-0.15
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-N-(2-hydroxyethyl)-3-[4-(hydroxymethyl)-2-iodo-6-methoxyphenoxy]-5-[2-morpholin-4-ylethyl(2-oxobutanoyl)amino]cyclohexene-1-carboxamide?

The IUPAC name of 4-hydroxy-N-(2-hydroxyethyl)-3-[4-(hydroxymethyl)-2-iodo-6-methoxyphenoxy]-5-[2-morpholin-4-ylethyl(2-oxobutanoyl)amino]cyclohexene-1-carboxamide (CID 3438318) is 4-hydroxy-N-(2-hydroxyethyl)-3-[4-(hydroxymethyl)-2-iodo-6-methoxyphenoxy]-5-[2-morpholin-4-ylethyl(2-oxobutanoyl)amino]cyclohexene-1-carboxamide.

What is the SMILES notation for 4-hydroxy-N-(2-hydroxyethyl)-3-[4-(hydroxymethyl)-2-iodo-6-methoxyphenoxy]-5-[2-morpholin-4-ylethyl(2-oxobutanoyl)amino]cyclohexene-1-carboxamide?

The canonical SMILES for 4-hydroxy-N-(2-hydroxyethyl)-3-[4-(hydroxymethyl)-2-iodo-6-methoxyphenoxy]-5-[2-morpholin-4-ylethyl(2-oxobutanoyl)amino]cyclohexene-1-carboxamide is CCC(=O)C(=O)N(CCN1CCOCC1)C1CC(C(=O)NCCO)=CC(Oc2c(I)cc(CO)cc2OC)C1O.

What is the InChIKey of 4-hydroxy-N-(2-hydroxyethyl)-3-[4-(hydroxymethyl)-2-iodo-6-methoxyphenoxy]-5-[2-morpholin-4-ylethyl(2-oxobutanoyl)amino]cyclohexene-1-carboxamide?

The InChIKey is UZAXSGGHMWTYIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H38IN3O9/c1-3-21(34)27(37)31(6-5-30-7-10-39-11-8-30)20-14-18(26(36)29-4-9-32)15-22(24(20)35)40-25-19(28)12-17(16-33)13-23(25)38-2/h12-13,15,20,22,24,32-33,35H,3-11,14,16H2,1-2H3,(H,29,36).

What are the key properties of 4-hydroxy-N-(2-hydroxyethyl)-3-[4-(hydroxymethyl)-2-iodo-6-methoxyphenoxy]-5-[2-morpholin-4-ylethyl(2-oxobutanoyl)amino]cyclohexene-1-carboxamide?

4-hydroxy-N-(2-hydroxyethyl)-3-[4-(hydroxymethyl)-2-iodo-6-methoxyphenoxy]-5-[2-morpholin-4-ylethyl(2-oxobutanoyl)amino]cyclohexene-1-carboxamide has a molecular weight of 675.52 g/mol, XLogP of -0.15, 13 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 4-hydroxy-N-(2-hydroxyethyl)-3-[4-(hydroxymethyl)-2-iodo-6-methoxyphenoxy]-5-[2-morpholin-4-ylethyl(2-oxobutanoyl)amino]cyclohexene-1-carboxamide is sourced from PubChem (CID 3438318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).