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

C33H31IN2O7 — CID 6718012

IUPACN-[(1R,5S,6S)-6-hydroxy-3-(2-hydroxyethylcarbamoyl)-5-(2-iodophenoxy)cyclohex-3-en-1-yl]-N-[(4-methylphenyl)methyl]-2-oxochromene-3-carboxamide
SMILESCc1ccc(CN(C(=O)c2cc3ccccc3oc2=O)[C@@H]2CC(C(=O)NCCO)=C[C@H](Oc3ccccc3I)[C@H]2O)cc1
InChIInChI=1S/C33H31IN2O7/c1-20-10-12-21(13-11-20)19-36(32(40)24-16-22-6-2-4-8-27(22)43-33(24)41)26-17-23(31(39)35-14-15-37)18-29(30(26)38)42-28-9-5-3-7-25(28)34/h2-13,16,18,26,29-30,37-38H,14-15,17,19H2,1H3,(H,35,39)/t26-,29+,30+/m1/s1
InChIKeyWIMWYIIBZTXXTG-POLDFPFKSA-N
MW694.52 g/mol
LogP3.96
Rot. Bonds9

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

N-[(1R,5S,6S)-6-hydroxy-3-(2-hydroxyethylcarbamoyl)-5-(2-iodophenoxy)cyclohex-3-en-1-yl]-N-[(4-methylphenyl)methyl]-2-oxochromene-3-carboxamide (PubChem CID 6718012) has the molecular formula C33H31IN2O7 and a molecular weight of 694.52 g/mol. Its IUPAC name is N-[(1R,5S,6S)-6-hydroxy-3-(2-hydroxyethylcarbamoyl)-5-(2-iodophenoxy)cyclohex-3-en-1-yl]-N-[(4-methylphenyl)methyl]-2-oxochromene-3-carboxamide.

Molecular Properties

Compound NameN-[(1R,5S,6S)-6-hydroxy-3-(2-hydroxyethylcarbamoyl)-5-(2-iodophenoxy)cyclohex-3-en-1-yl]-N-[(4-methylphenyl)methyl]-2-oxochromene-3-carboxamide
PubChem CID6718012
Molecular FormulaC33H31IN2O7
Molecular Weight694.52 g/mol
Exact Mass694.12
IUPAC NameN-[(1R,5S,6S)-6-hydroxy-3-(2-hydroxyethylcarbamoyl)-5-(2-iodophenoxy)cyclohex-3-en-1-yl]-N-[(4-methylphenyl)methyl]-2-oxochromene-3-carboxamide
SMILESCc1ccc(CN(C(=O)c2cc3ccccc3oc2=O)[C@@H]2CC(C(=O)NCCO)=C[C@H](Oc3ccccc3I)[C@H]2O)cc1
InChIInChI=1S/C33H31IN2O7/c1-20-10-12-21(13-11-20)19-36(32(40)24-16-22-6-2-4-8-27(22)43-33(24)41)26-17-23(31(39)35-14-15-37)18-29(30(26)38)42-28-9-5-3-7-25(28)34/h2-13,16,18,26,29-30,37-38H,14-15,17,19H2,1H3,(H,35,39)/t26-,29+,30+/m1/s1
InChIKeyWIMWYIIBZTXXTG-POLDFPFKSA-N
XLogP3.96
TPSA129.31 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500694.52
LogP ≤ 53.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

N-hexyl-N-[(1R,5S,6S)-6-hydroxy-3-(2-hydroxyethylcarbamoyl)-5-(2-iodophenoxy)cyclohex-3-en-1-yl]-2-oxochromene-3-carboxamide
CID 6717502
N-[(2,4-dichlorophenyl)methyl]-N-[(1R,5S,6S)-6-hydroxy-3-(2-hydroxyethylcarbamoyl)-5-(2-iodophenoxy)cyclohex-3-en-1-yl]-2-oxochromene-3-carboxamide
CID 6718102
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
N-[(1R,5S,6S)-6-hydroxy-3-(2-hydroxyethylcarbamoyl)-5-(2-iodophenoxy)cyclohex-3-en-1-yl]-2-oxo-N-(3-propan-2-yloxypropyl)chromene-3-carboxamide
CID 6717562
(3S,4S,5R)-4-hydroxy-N-(2-hydroxyethyl)-3-(2-iodophenoxy)-5-[3-methylbut-2-enoyl-[(4-methylphenyl)methyl]amino]cyclohexene-1-carboxamide
CID 6717995
N-cycloheptyl-N-[(1R,5S,6S)-6-hydroxy-3-(2-hydroxyethylcarbamoyl)-5-(2-iodophenoxy)cyclohex-3-en-1-yl]-2-oxochromene-3-carboxamide
CID 6717772
N-[2-(2,5-dimethoxyphenyl)ethyl]-N-[6-hydroxy-3-(2-hydroxyethylcarbamoyl)-5-(2-iodophenoxy)cyclohex-3-en-1-yl]-2-oxochromene-3-carboxamide
CID 3687032
(3S,4S,5R)-5-[dodecanoyl-[(4-methylphenyl)methyl]amino]-4-hydroxy-N-(2-hydroxyethyl)-3-(2-iodophenoxy)cyclohexene-1-carboxamide
CID 6718000
(3S,4S,5R)-5-[benzyl-(2-phenylacetyl)amino]-4-hydroxy-N-(2-hydroxyethyl)-3-(2-iodophenoxy)cyclohexene-1-carboxamide
CID 6717923
5-[(4-chlorophenyl)methyl-(3-methylbut-2-enoyl)amino]-4-hydroxy-N-(2-hydroxyethyl)-3-(2-iodophenoxy)cyclohexene-1-carboxamide
CID 4655556
N-[5-(4-formyl-2-iodo-6-methoxyphenoxy)-6-hydroxy-3-(2-hydroxyethylcarbamoyl)cyclohex-3-en-1-yl]-N-hexyl-2-oxochromene-3-carboxamide
CID 5228126
N-[6-hydroxy-3-(2-hydroxyethylcarbamoyl)-5-[4-(hydroxymethyl)-2-iodo-6-methoxyphenoxy]cyclohex-3-en-1-yl]-N-[2-(1H-indol-2-yl)ethyl]-2-oxochromene-3-carboxamide
CID 3374385

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-[(4-methylphenyl)methyl]-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-[(4-methylphenyl)methyl]-2-oxochromene-3-carboxamide (CID 6718012) is N-[(1R,5S,6S)-6-hydroxy-3-(2-hydroxyethylcarbamoyl)-5-(2-iodophenoxy)cyclohex-3-en-1-yl]-N-[(4-methylphenyl)methyl]-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-[(4-methylphenyl)methyl]-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-[(4-methylphenyl)methyl]-2-oxochromene-3-carboxamide is Cc1ccc(CN(C(=O)c2cc3ccccc3oc2=O)[C@@H]2CC(C(=O)NCCO)=C[C@H](Oc3ccccc3I)[C@H]2O)cc1.
What is the InChIKey of N-[(1R,5S,6S)-6-hydroxy-3-(2-hydroxyethylcarbamoyl)-5-(2-iodophenoxy)cyclohex-3-en-1-yl]-N-[(4-methylphenyl)methyl]-2-oxochromene-3-carboxamide?
The InChIKey is WIMWYIIBZTXXTG-POLDFPFKSA-N. The full InChI is InChI=1S/C33H31IN2O7/c1-20-10-12-21(13-11-20)19-36(32(40)24-16-22-6-2-4-8-27(22)43-33(24)41)26-17-23(31(39)35-14-15-37)18-29(30(26)38)42-28-9-5-3-7-25(28)34/h2-13,16,18,26,29-30,37-38H,14-15,17,19H2,1H3,(H,35,39)/t26-,29+,30+/m1/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-[(4-methylphenyl)methyl]-2-oxochromene-3-carboxamide?
N-[(1R,5S,6S)-6-hydroxy-3-(2-hydroxyethylcarbamoyl)-5-(2-iodophenoxy)cyclohex-3-en-1-yl]-N-[(4-methylphenyl)methyl]-2-oxochromene-3-carboxamide has a molecular weight of 694.52 g/mol, XLogP of 3.96, 9 rotatable bonds, 3 hydrogen bond donors, and 7 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-[(4-methylphenyl)methyl]-2-oxochromene-3-carboxamide is sourced from PubChem (CID 6718012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).