N-[(1R,5S,6S)-6-hydroxy-3-(2-hydroxyethylcarbamoyl)-5-(2-iodophenoxy)cyclohex-3-en-1-yl]-N-(2-morpholin-4-ylethyl)-2-oxochromene-3-carboxamide

About N-[(1R,5S,6S)-6-hydroxy-3-(2-hydroxyethylcarbamoyl)-5-(2-iodophenoxy)cyclohex-3-en-1-yl]-N-(2-morpholin-4-ylethyl)-2-oxochromene-3-carboxamide

N-[(1R,5S,6S)-6-hydroxy-3-(2-hydroxyethylcarbamoyl)-5-(2-iodophenoxy)cyclohex-3-en-1-yl]-N-(2-morpholin-4-ylethyl)-2-oxochromene-3-carboxamide (PubChem CID 6717862) has the molecular formula C31H34IN3O8 and a molecular weight of 703.53 g/mol. Its IUPAC name is N-[(1R,5S,6S)-6-hydroxy-3-(2-hydroxyethylcarbamoyl)-5-(2-iodophenoxy)cyclohex-3-en-1-yl]-N-(2-morpholin-4-ylethyl)-2-oxochromene-3-carboxamide.

Molecular Properties

Compound Name	N-[(1R,5S,6S)-6-hydroxy-3-(2-hydroxyethylcarbamoyl)-5-(2-iodophenoxy)cyclohex-3-en-1-yl]-N-(2-morpholin-4-ylethyl)-2-oxochromene-3-carboxamide
PubChem CID	6717862
Molecular Formula	C31H34IN3O8
Molecular Weight	703.53 g/mol
Exact Mass	703.14
IUPAC Name	N-[(1R,5S,6S)-6-hydroxy-3-(2-hydroxyethylcarbamoyl)-5-(2-iodophenoxy)cyclohex-3-en-1-yl]-N-(2-morpholin-4-ylethyl)-2-oxochromene-3-carboxamide
SMILES	O=C(NCCO)C1=C[C@H](Oc2ccccc2I)[C@@H](O)C(N(CCN2CCOCC2)C(=O)c2cc3ccccc3oc2=O)C1
InChI	InChI=1S/C31H34IN3O8/c32-23-6-2-4-8-26(23)42-27-19-21(29(38)33-9-14-36)18-24(28(27)37)35(11-10-34-12-15-41-16-13-34)30(39)22-17-20-5-1-3-7-25(20)43-31(22)40/h1-8,17,19,24,27-28,36-37H,9-16,18H2,(H,33,38)/t24?,27-,28-/m0/s1
InChIKey	YUDNQHAXSCGDCY-ACFUZCEKSA-N
XLogP	1.79
TPSA	141.78 Å²
H-Bond Donors	3
H-Bond Acceptors	9
Rotatable Bonds	10
Heavy Atoms	43
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	703.53
LogP ≤ 5	1.79
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of N-[(1R,5S,6S)-6-hydroxy-3-(2-hydroxyethylcarbamoyl)-5-(2-iodophenoxy)cyclohex-3-en-1-yl]-N-(2-morpholin-4-ylethyl)-2-oxochromene-3-carboxamide?

The IUPAC name of N-[(1R,5S,6S)-6-hydroxy-3-(2-hydroxyethylcarbamoyl)-5-(2-iodophenoxy)cyclohex-3-en-1-yl]-N-(2-morpholin-4-ylethyl)-2-oxochromene-3-carboxamide (CID 6717862) is N-[(1R,5S,6S)-6-hydroxy-3-(2-hydroxyethylcarbamoyl)-5-(2-iodophenoxy)cyclohex-3-en-1-yl]-N-(2-morpholin-4-ylethyl)-2-oxochromene-3-carboxamide.

What is the SMILES notation for N-[(1R,5S,6S)-6-hydroxy-3-(2-hydroxyethylcarbamoyl)-5-(2-iodophenoxy)cyclohex-3-en-1-yl]-N-(2-morpholin-4-ylethyl)-2-oxochromene-3-carboxamide?

The canonical SMILES for N-[(1R,5S,6S)-6-hydroxy-3-(2-hydroxyethylcarbamoyl)-5-(2-iodophenoxy)cyclohex-3-en-1-yl]-N-(2-morpholin-4-ylethyl)-2-oxochromene-3-carboxamide is O=C(NCCO)C1=C[C@H](Oc2ccccc2I)[C@@H](O)C(N(CCN2CCOCC2)C(=O)c2cc3ccccc3oc2=O)C1.

What is the InChIKey of N-[(1R,5S,6S)-6-hydroxy-3-(2-hydroxyethylcarbamoyl)-5-(2-iodophenoxy)cyclohex-3-en-1-yl]-N-(2-morpholin-4-ylethyl)-2-oxochromene-3-carboxamide?

The InChIKey is YUDNQHAXSCGDCY-ACFUZCEKSA-N. The full InChI is InChI=1S/C31H34IN3O8/c32-23-6-2-4-8-26(23)42-27-19-21(29(38)33-9-14-36)18-24(28(27)37)35(11-10-34-12-15-41-16-13-34)30(39)22-17-20-5-1-3-7-25(20)43-31(22)40/h1-8,17,19,24,27-28,36-37H,9-16,18H2,(H,33,38)/t24?,27-,28-/m0/s1.

What are the key properties of N-[(1R,5S,6S)-6-hydroxy-3-(2-hydroxyethylcarbamoyl)-5-(2-iodophenoxy)cyclohex-3-en-1-yl]-N-(2-morpholin-4-ylethyl)-2-oxochromene-3-carboxamide?

N-[(1R,5S,6S)-6-hydroxy-3-(2-hydroxyethylcarbamoyl)-5-(2-iodophenoxy)cyclohex-3-en-1-yl]-N-(2-morpholin-4-ylethyl)-2-oxochromene-3-carboxamide has a molecular weight of 703.53 g/mol, XLogP of 1.79, 10 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1R,5S,6S)-6-hydroxy-3-(2-hydroxyethylcarbamoyl)-5-(2-iodophenoxy)cyclohex-3-en-1-yl]-N-(2-morpholin-4-ylethyl)-2-oxochromene-3-carboxamide is sourced from PubChem (CID 6717862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).