3-[4-(2-hydroxyethyl)phenyl]-4-oxo-2-[pentyl(prop-2-enyl)carbamoyl]-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylic acid

C26H32N2O6 — CID 23806180

IUPAC3-[4-(2-hydroxyethyl)phenyl]-4-oxo-2-[pentyl(prop-2-enyl)carbamoyl]-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylic acid
SMILESC=CCN(CCCCC)C(=O)C1N(c2ccc(CCO)cc2)C(=O)C2C(C(=O)O)C3C=CC21O3
InChIInChI=1S/C26H32N2O6/c1-3-5-6-15-27(14-4-2)24(31)22-26-13-11-19(34-26)20(25(32)33)21(26)23(30)28(22)18-9-7-17(8-10-18)12-16-29/h4,7-11,13,19-22,29H,2-3,5-6,12,14-16H2,1H3,(H,32,33)
InChIKeyNNUQVQBYEJFOSG-UHFFFAOYSA-N
MW468.55 g/mol
LogP2.17
Rot. Bonds11

About 3-[4-(2-hydroxyethyl)phenyl]-4-oxo-2-[pentyl(prop-2-enyl)carbamoyl]-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylic acid

3-[4-(2-hydroxyethyl)phenyl]-4-oxo-2-[pentyl(prop-2-enyl)carbamoyl]-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylic acid (PubChem CID 23806180) has the molecular formula C26H32N2O6 and a molecular weight of 468.55 g/mol. Its IUPAC name is 3-[4-(2-hydroxyethyl)phenyl]-4-oxo-2-[pentyl(prop-2-enyl)carbamoyl]-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylic acid.

Molecular Properties

Compound Name3-[4-(2-hydroxyethyl)phenyl]-4-oxo-2-[pentyl(prop-2-enyl)carbamoyl]-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylic acid
PubChem CID23806180
Molecular FormulaC26H32N2O6
Molecular Weight468.55 g/mol
Exact Mass468.23
IUPAC Name3-[4-(2-hydroxyethyl)phenyl]-4-oxo-2-[pentyl(prop-2-enyl)carbamoyl]-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylic acid
SMILESC=CCN(CCCCC)C(=O)C1N(c2ccc(CCO)cc2)C(=O)C2C(C(=O)O)C3C=CC21O3
InChIInChI=1S/C26H32N2O6/c1-3-5-6-15-27(14-4-2)24(31)22-26-13-11-19(34-26)20(25(32)33)21(26)23(30)28(22)18-9-7-17(8-10-18)12-16-29/h4,7-11,13,19-22,29H,2-3,5-6,12,14-16H2,1H3,(H,32,33)
InChIKeyNNUQVQBYEJFOSG-UHFFFAOYSA-N
XLogP2.17
TPSA107.38 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.55
LogP ≤ 52.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[tert-butyl(prop-2-enyl)carbamoyl]-3-(6-hydroxyhexyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylic acid
CID 23863855
2-[benzyl(prop-2-enyl)carbamoyl]-3-[(4-methoxyphenyl)methyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylic acid
CID 6710150
(1S,2R,5S,6R,7R)-3-(4-chlorophenyl)-4-oxo-2-prop-2-enyl-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylic acid
CID 11885409
(1S,2S,5R,6R,7R)-4-oxo-3-phenyl-2-prop-2-enyl-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylic acid
CID 11873987
3-(4-bromophenyl)-4-oxo-2-prop-2-enyl-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylic acid
CID 4715163
(1R,2R,5S,6S,7S)-3-(4-hydroxybutyl)-4-oxo-2-[pentyl(prop-2-enyl)carbamoyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylic acid
CID 25075785
(5R,6R,7R)-3-(3-hydroxypropyl)-4-oxo-2-[pentyl(prop-2-enyl)carbamoyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylic acid
CID 25075256
(1S,2S,5R,6R,7R)-3-(3-hydroxypropyl)-4-oxo-2-[pentyl(prop-2-enyl)carbamoyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylic acid
CID 25092785
(1S,2R,5R,6R,7R)-3-(4-methylphenyl)-2-(2-methylprop-2-enyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylic acid
CID 7144349
(1S,2R,5R,6S,7R)-2-(2-methylprop-2-enyl)-4-oxo-3-phenyl-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylic acid
CID 11873936
(1S,2S,5R,6S,7S)-2-(2-methylprop-2-enyl)-4-oxo-3-phenyl-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylic acid
CID 18390630
(1S,2S,5S,6S,7R)-2-(2-methylprop-2-enyl)-4-oxo-3-phenyl-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylic acid
CID 904707

Frequently Asked Questions

What is the IUPAC name of 3-[4-(2-hydroxyethyl)phenyl]-4-oxo-2-[pentyl(prop-2-enyl)carbamoyl]-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylic acid?
The IUPAC name of 3-[4-(2-hydroxyethyl)phenyl]-4-oxo-2-[pentyl(prop-2-enyl)carbamoyl]-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylic acid (CID 23806180) is 3-[4-(2-hydroxyethyl)phenyl]-4-oxo-2-[pentyl(prop-2-enyl)carbamoyl]-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylic acid.
What is the SMILES notation for 3-[4-(2-hydroxyethyl)phenyl]-4-oxo-2-[pentyl(prop-2-enyl)carbamoyl]-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylic acid?
The canonical SMILES for 3-[4-(2-hydroxyethyl)phenyl]-4-oxo-2-[pentyl(prop-2-enyl)carbamoyl]-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylic acid is C=CCN(CCCCC)C(=O)C1N(c2ccc(CCO)cc2)C(=O)C2C(C(=O)O)C3C=CC21O3.
What is the InChIKey of 3-[4-(2-hydroxyethyl)phenyl]-4-oxo-2-[pentyl(prop-2-enyl)carbamoyl]-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylic acid?
The InChIKey is NNUQVQBYEJFOSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32N2O6/c1-3-5-6-15-27(14-4-2)24(31)22-26-13-11-19(34-26)20(25(32)33)21(26)23(30)28(22)18-9-7-17(8-10-18)12-16-29/h4,7-11,13,19-22,29H,2-3,5-6,12,14-16H2,1H3,(H,32,33).
What are the key properties of 3-[4-(2-hydroxyethyl)phenyl]-4-oxo-2-[pentyl(prop-2-enyl)carbamoyl]-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylic acid?
3-[4-(2-hydroxyethyl)phenyl]-4-oxo-2-[pentyl(prop-2-enyl)carbamoyl]-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylic acid has a molecular weight of 468.55 g/mol, XLogP of 2.17, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(2-hydroxyethyl)phenyl]-4-oxo-2-[pentyl(prop-2-enyl)carbamoyl]-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylic acid is sourced from PubChem (CID 23806180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).