N-[6-hydroxy-3-(2-hydroxyethylcarbamoyl)-5-(2-iodophenoxy)cyclohex-3-en-1-yl]-N-(3-propan-2-yloxypropyl)oxolane-2-carboxamide

C26H37IN2O7 — CID 5213819

IUPACN-[6-hydroxy-3-(2-hydroxyethylcarbamoyl)-5-(2-iodophenoxy)cyclohex-3-en-1-yl]-N-(3-propan-2-yloxypropyl)oxolane-2-carboxamide
SMILESCC(C)OCCCN(C(=O)C1CCCO1)C1CC(C(=O)NCCO)=CC(Oc2ccccc2I)C1O
InChIInChI=1S/C26H37IN2O7/c1-17(2)34-14-6-11-29(26(33)22-9-5-13-35-22)20-15-18(25(32)28-10-12-30)16-23(24(20)31)36-21-8-4-3-7-19(21)27/h3-4,7-8,16-17,20,22-24,30-31H,5-6,9-15H2,1-2H3,(H,28,32)
InChIKeyHQRCVSRYIXCPMY-UHFFFAOYSA-N
MW616.49 g/mol
LogP2.03
Rot. Bonds12

About N-[6-hydroxy-3-(2-hydroxyethylcarbamoyl)-5-(2-iodophenoxy)cyclohex-3-en-1-yl]-N-(3-propan-2-yloxypropyl)oxolane-2-carboxamide

N-[6-hydroxy-3-(2-hydroxyethylcarbamoyl)-5-(2-iodophenoxy)cyclohex-3-en-1-yl]-N-(3-propan-2-yloxypropyl)oxolane-2-carboxamide (PubChem CID 5213819) has the molecular formula C26H37IN2O7 and a molecular weight of 616.49 g/mol. Its IUPAC name is N-[6-hydroxy-3-(2-hydroxyethylcarbamoyl)-5-(2-iodophenoxy)cyclohex-3-en-1-yl]-N-(3-propan-2-yloxypropyl)oxolane-2-carboxamide.

Molecular Properties

Compound NameN-[6-hydroxy-3-(2-hydroxyethylcarbamoyl)-5-(2-iodophenoxy)cyclohex-3-en-1-yl]-N-(3-propan-2-yloxypropyl)oxolane-2-carboxamide
PubChem CID5213819
Molecular FormulaC26H37IN2O7
Molecular Weight616.49 g/mol
Exact Mass616.16
IUPAC NameN-[6-hydroxy-3-(2-hydroxyethylcarbamoyl)-5-(2-iodophenoxy)cyclohex-3-en-1-yl]-N-(3-propan-2-yloxypropyl)oxolane-2-carboxamide
SMILESCC(C)OCCCN(C(=O)C1CCCO1)C1CC(C(=O)NCCO)=CC(Oc2ccccc2I)C1O
InChIInChI=1S/C26H37IN2O7/c1-17(2)34-14-6-11-29(26(33)22-9-5-13-35-22)20-15-18(25(32)28-10-12-30)16-23(24(20)31)36-21-8-4-3-7-19(21)27/h3-4,7-8,16-17,20,22-24,30-31H,5-6,9-15H2,1-2H3,(H,28,32)
InChIKeyHQRCVSRYIXCPMY-UHFFFAOYSA-N
XLogP2.03
TPSA117.56 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500616.49
LogP ≤ 52.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

N-(3-ethoxypropyl)-N-[(1R,5S,6S)-6-hydroxy-3-(2-hydroxyethylcarbamoyl)-5-(2-iodophenoxy)cyclohex-3-en-1-yl]oxolane-2-carboxamide
CID 6717524
N-[(1R,5S,6S)-6-hydroxy-3-(2-hydroxyethylcarbamoyl)-5-(2-iodophenoxy)cyclohex-3-en-1-yl]-N-(3-propan-2-yloxypropyl)oxolane-3-carboxamide
CID 6717560
N-benzyl-N-[6-hydroxy-3-(2-hydroxyethylcarbamoyl)-5-(2-iodophenoxy)cyclohex-3-en-1-yl]oxolane-2-carboxamide
CID 4257084
N-[6-hydroxy-3-(2-hydroxyethylcarbamoyl)-5-(2-iodophenoxy)cyclohex-3-en-1-yl]-N-(2,2,2-trifluoroethyl)oxolane-2-carboxamide
CID 4570900
N-[(2-fluorophenyl)methyl]-N-[6-hydroxy-3-(2-hydroxyethylcarbamoyl)-5-(2-iodophenoxy)cyclohex-3-en-1-yl]oxolane-2-carboxamide
CID 4065847
N-(1-adamantylmethyl)-N-[6-hydroxy-3-(2-hydroxyethylcarbamoyl)-5-(2-iodophenoxy)cyclohex-3-en-1-yl]oxolane-2-carboxamide
CID 5096494
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)-5-[cyclobutanecarbonyl(3-ethoxypropyl)amino]-4-hydroxy-N-(2-hydroxyethyl)-3-(2-iodophenoxy)cyclohexene-1-carboxamide
CID 6717522
5-[acetyl(oxolan-2-ylmethyl)amino]-4-hydroxy-N-(2-hydroxyethyl)-3-(2-iodophenoxy)cyclohexene-1-carboxamide
CID 5056176
4-hydroxy-N-(2-hydroxyethyl)-3-(2-iodophenoxy)-5-[oxolan-2-ylmethyl(propanoyl)amino]cyclohexene-1-carboxamide
CID 5019524
(3S,4S,5R)-5-[acetyl(3-methylbutyl)amino]-4-hydroxy-N-(2-hydroxyethyl)-3-(2-iodophenoxy)cyclohexene-1-carboxamide
CID 6717446
N-[(1R,5S,6S)-6-hydroxy-3-(2-hydroxyethylcarbamoyl)-5-(2-iodophenoxy)cyclohex-3-en-1-yl]-N-(2-methoxyethyl)oxolane-3-carboxamide
CID 6717440

Frequently Asked Questions

What is the IUPAC name of N-[6-hydroxy-3-(2-hydroxyethylcarbamoyl)-5-(2-iodophenoxy)cyclohex-3-en-1-yl]-N-(3-propan-2-yloxypropyl)oxolane-2-carboxamide?
The IUPAC name of N-[6-hydroxy-3-(2-hydroxyethylcarbamoyl)-5-(2-iodophenoxy)cyclohex-3-en-1-yl]-N-(3-propan-2-yloxypropyl)oxolane-2-carboxamide (CID 5213819) is N-[6-hydroxy-3-(2-hydroxyethylcarbamoyl)-5-(2-iodophenoxy)cyclohex-3-en-1-yl]-N-(3-propan-2-yloxypropyl)oxolane-2-carboxamide.
What is the SMILES notation for N-[6-hydroxy-3-(2-hydroxyethylcarbamoyl)-5-(2-iodophenoxy)cyclohex-3-en-1-yl]-N-(3-propan-2-yloxypropyl)oxolane-2-carboxamide?
The canonical SMILES for N-[6-hydroxy-3-(2-hydroxyethylcarbamoyl)-5-(2-iodophenoxy)cyclohex-3-en-1-yl]-N-(3-propan-2-yloxypropyl)oxolane-2-carboxamide is CC(C)OCCCN(C(=O)C1CCCO1)C1CC(C(=O)NCCO)=CC(Oc2ccccc2I)C1O.
What is the InChIKey of N-[6-hydroxy-3-(2-hydroxyethylcarbamoyl)-5-(2-iodophenoxy)cyclohex-3-en-1-yl]-N-(3-propan-2-yloxypropyl)oxolane-2-carboxamide?
The InChIKey is HQRCVSRYIXCPMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H37IN2O7/c1-17(2)34-14-6-11-29(26(33)22-9-5-13-35-22)20-15-18(25(32)28-10-12-30)16-23(24(20)31)36-21-8-4-3-7-19(21)27/h3-4,7-8,16-17,20,22-24,30-31H,5-6,9-15H2,1-2H3,(H,28,32).
What are the key properties of N-[6-hydroxy-3-(2-hydroxyethylcarbamoyl)-5-(2-iodophenoxy)cyclohex-3-en-1-yl]-N-(3-propan-2-yloxypropyl)oxolane-2-carboxamide?
N-[6-hydroxy-3-(2-hydroxyethylcarbamoyl)-5-(2-iodophenoxy)cyclohex-3-en-1-yl]-N-(3-propan-2-yloxypropyl)oxolane-2-carboxamide has a molecular weight of 616.49 g/mol, XLogP of 2.03, 12 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-hydroxy-3-(2-hydroxyethylcarbamoyl)-5-(2-iodophenoxy)cyclohex-3-en-1-yl]-N-(3-propan-2-yloxypropyl)oxolane-2-carboxamide is sourced from PubChem (CID 5213819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).