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

C28H28N2O6 — CID 6710150

IUPAC2-[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
SMILESC=CCN(Cc1ccccc1)C(=O)C1N(Cc2ccc(OC)cc2)C(=O)C2C(C(=O)O)C3C=CC21O3
InChIInChI=1S/C28H28N2O6/c1-3-15-29(16-18-7-5-4-6-8-18)26(32)24-28-14-13-21(36-28)22(27(33)34)23(28)25(31)30(24)17-19-9-11-20(35-2)12-10-19/h3-14,21-24H,1,15-17H2,2H3,(H,33,34)
InChIKeyBQHVFGDSMGQLNG-UHFFFAOYSA-N
MW488.54 g/mol
LogP2.65
Rot. Bonds9

About 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

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 (PubChem CID 6710150) has the molecular formula C28H28N2O6 and a molecular weight of 488.54 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[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
PubChem CID6710150
Molecular FormulaC28H28N2O6
Molecular Weight488.54 g/mol
Exact Mass488.19
IUPAC Name2-[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
SMILESC=CCN(Cc1ccccc1)C(=O)C1N(Cc2ccc(OC)cc2)C(=O)C2C(C(=O)O)C3C=CC21O3
InChIInChI=1S/C28H28N2O6/c1-3-15-29(16-18-7-5-4-6-8-18)26(32)24-28-14-13-21(36-28)22(27(33)34)23(28)25(31)30(24)17-19-9-11-20(35-2)12-10-19/h3-14,21-24H,1,15-17H2,2H3,(H,33,34)
InChIKeyBQHVFGDSMGQLNG-UHFFFAOYSA-N
XLogP2.65
TPSA96.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.54
LogP ≤ 52.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C=CCN(Cc1ccccc1)C(=O)C1N(Cc2ccc(OC)cc2)C(=O)C2C(C(=O)O)C3C=CC21O3.
What is the InChIKey of 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?
The InChIKey is BQHVFGDSMGQLNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28N2O6/c1-3-15-29(16-18-7-5-4-6-8-18)26(32)24-28-14-13-21(36-28)22(27(33)34)23(28)25(31)30(24)17-19-9-11-20(35-2)12-10-19/h3-14,21-24H,1,15-17H2,2H3,(H,33,34).
What are the key properties of 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?
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 has a molecular weight of 488.54 g/mol, XLogP of 2.65, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 6710150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).