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

C32H35IN2O7 — CID 6717772

IUPACN-cycloheptyl-N-[(1R,5S,6S)-6-hydroxy-3-(2-hydroxyethylcarbamoyl)-5-(2-iodophenoxy)cyclohex-3-en-1-yl]-2-oxochromene-3-carboxamide
SMILESO=C(NCCO)C1=C[C@H](Oc2ccccc2I)[C@@H](O)C(N(C(=O)c2cc3ccccc3oc2=O)C2CCCCCC2)C1
InChIInChI=1S/C32H35IN2O7/c33-24-12-6-8-14-27(24)41-28-19-21(30(38)34-15-16-36)18-25(29(28)37)35(22-10-3-1-2-4-11-22)31(39)23-17-20-9-5-7-13-26(20)42-32(23)40/h5-9,12-14,17,19,22,25,28-29,36-37H,1-4,10-11,15-16,18H2,(H,34,38)/t25?,28-,29-/m0/s1
InChIKeyJBJNTSPRCHKZDG-VAFAGLDHSA-N
MW686.54 g/mol
LogP4.18
Rot. Bonds8

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

N-cycloheptyl-N-[(1R,5S,6S)-6-hydroxy-3-(2-hydroxyethylcarbamoyl)-5-(2-iodophenoxy)cyclohex-3-en-1-yl]-2-oxochromene-3-carboxamide (PubChem CID 6717772) has the molecular formula C32H35IN2O7 and a molecular weight of 686.54 g/mol. Its IUPAC name is N-cycloheptyl-N-[(1R,5S,6S)-6-hydroxy-3-(2-hydroxyethylcarbamoyl)-5-(2-iodophenoxy)cyclohex-3-en-1-yl]-2-oxochromene-3-carboxamide.

Molecular Properties

Compound NameN-cycloheptyl-N-[(1R,5S,6S)-6-hydroxy-3-(2-hydroxyethylcarbamoyl)-5-(2-iodophenoxy)cyclohex-3-en-1-yl]-2-oxochromene-3-carboxamide
PubChem CID6717772
Molecular FormulaC32H35IN2O7
Molecular Weight686.54 g/mol
Exact Mass686.15
IUPAC NameN-cycloheptyl-N-[(1R,5S,6S)-6-hydroxy-3-(2-hydroxyethylcarbamoyl)-5-(2-iodophenoxy)cyclohex-3-en-1-yl]-2-oxochromene-3-carboxamide
SMILESO=C(NCCO)C1=C[C@H](Oc2ccccc2I)[C@@H](O)C(N(C(=O)c2cc3ccccc3oc2=O)C2CCCCCC2)C1
InChIInChI=1S/C32H35IN2O7/c33-24-12-6-8-14-27(24)41-28-19-21(30(38)34-15-16-36)18-25(29(28)37)35(22-10-3-1-2-4-11-22)31(39)23-17-20-9-5-7-13-26(20)42-32(23)40/h5-9,12-14,17,19,22,25,28-29,36-37H,1-4,10-11,15-16,18H2,(H,34,38)/t25?,28-,29-/m0/s1
InChIKeyJBJNTSPRCHKZDG-VAFAGLDHSA-N
XLogP4.18
TPSA129.31 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500686.54
LogP ≤ 54.18
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-[(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]-N-[(4-methylphenyl)methyl]-2-oxochromene-3-carboxamide
CID 6718012
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
(3S,4S,5R)-5-[cyclobutanecarbonyl(cycloheptyl)amino]-4-hydroxy-N-(2-hydroxyethyl)-3-(2-iodophenoxy)cyclohexene-1-carboxamide
CID 6717762
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]-2-oxo-N-(3-propan-2-yloxypropyl)chromene-3-carboxamide
CID 6717562
N-cyclopentyl-N-[(1R,5S,6S)-6-hydroxy-3-(2-hydroxyethylcarbamoyl)-5-(2-iodophenoxy)cyclohex-3-en-1-yl]-7-methoxy-1-benzofuran-2-carboxamide
CID 6717621
N-cyclopentyl-N-[(1R,5S,6S)-6-hydroxy-3-(2-hydroxyethylcarbamoyl)-5-(2-iodophenoxy)cyclohex-3-en-1-yl]-4-(trifluoromethyl)benzamide
CID 6717619
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
5-[cycloheptyl(3-methoxypropanoyl)amino]-4-hydroxy-N-(2-hydroxyethyl)-3-(2-iodophenoxy)cyclohexene-1-carboxamide
CID 4091095
(3S,4S,5R)-5-[cyclopentyl-(2-cyclopentylacetyl)amino]-4-hydroxy-N-(2-hydroxyethyl)-3-(2-iodophenoxy)cyclohexene-1-carboxamide
CID 6717618
(3S,4S,5R)-5-[cycloheptyl(3-methylbutanoyl)amino]-4-hydroxy-N-(2-hydroxyethyl)-3-(2-iodophenoxy)cyclohexene-1-carboxamide
CID 6717749

Frequently Asked Questions

What is the IUPAC name of N-cycloheptyl-N-[(1R,5S,6S)-6-hydroxy-3-(2-hydroxyethylcarbamoyl)-5-(2-iodophenoxy)cyclohex-3-en-1-yl]-2-oxochromene-3-carboxamide?
The IUPAC name of 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) is N-cycloheptyl-N-[(1R,5S,6S)-6-hydroxy-3-(2-hydroxyethylcarbamoyl)-5-(2-iodophenoxy)cyclohex-3-en-1-yl]-2-oxochromene-3-carboxamide.
What is the SMILES notation for N-cycloheptyl-N-[(1R,5S,6S)-6-hydroxy-3-(2-hydroxyethylcarbamoyl)-5-(2-iodophenoxy)cyclohex-3-en-1-yl]-2-oxochromene-3-carboxamide?
The canonical SMILES for N-cycloheptyl-N-[(1R,5S,6S)-6-hydroxy-3-(2-hydroxyethylcarbamoyl)-5-(2-iodophenoxy)cyclohex-3-en-1-yl]-2-oxochromene-3-carboxamide is O=C(NCCO)C1=C[C@H](Oc2ccccc2I)[C@@H](O)C(N(C(=O)c2cc3ccccc3oc2=O)C2CCCCCC2)C1.
What is the InChIKey of N-cycloheptyl-N-[(1R,5S,6S)-6-hydroxy-3-(2-hydroxyethylcarbamoyl)-5-(2-iodophenoxy)cyclohex-3-en-1-yl]-2-oxochromene-3-carboxamide?
The InChIKey is JBJNTSPRCHKZDG-VAFAGLDHSA-N. The full InChI is InChI=1S/C32H35IN2O7/c33-24-12-6-8-14-27(24)41-28-19-21(30(38)34-15-16-36)18-25(29(28)37)35(22-10-3-1-2-4-11-22)31(39)23-17-20-9-5-7-13-26(20)42-32(23)40/h5-9,12-14,17,19,22,25,28-29,36-37H,1-4,10-11,15-16,18H2,(H,34,38)/t25?,28-,29-/m0/s1.
What are the key properties of N-cycloheptyl-N-[(1R,5S,6S)-6-hydroxy-3-(2-hydroxyethylcarbamoyl)-5-(2-iodophenoxy)cyclohex-3-en-1-yl]-2-oxochromene-3-carboxamide?
N-cycloheptyl-N-[(1R,5S,6S)-6-hydroxy-3-(2-hydroxyethylcarbamoyl)-5-(2-iodophenoxy)cyclohex-3-en-1-yl]-2-oxochromene-3-carboxamide has a molecular weight of 686.54 g/mol, XLogP of 4.18, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-cycloheptyl-N-[(1R,5S,6S)-6-hydroxy-3-(2-hydroxyethylcarbamoyl)-5-(2-iodophenoxy)cyclohex-3-en-1-yl]-2-oxochromene-3-carboxamide is sourced from PubChem (CID 6717772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).