prop-2-enyl (5R,6R,7R)-3-(2-hydroxyethyl)-2-[(4-methoxyphenyl)-prop-2-enylcarbamoyl]-7,8-dimethyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate

C27H34N2O7 — CID 23924098

About prop-2-enyl (5R,6R,7R)-3-(2-hydroxyethyl)-2-[(4-methoxyphenyl)-prop-2-enylcarbamoyl]-7,8-dimethyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate

prop-2-enyl (5R,6R,7R)-3-(2-hydroxyethyl)-2-[(4-methoxyphenyl)-prop-2-enylcarbamoyl]-7,8-dimethyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate (PubChem CID 23924098) has the molecular formula C27H34N2O7 and a molecular weight of 498.58 g/mol. Its IUPAC name is prop-2-enyl (5R,6R,7R)-3-(2-hydroxyethyl)-2-[(4-methoxyphenyl)-prop-2-enylcarbamoyl]-7,8-dimethyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate.

Molecular Properties

• Compound Name: prop-2-enyl (5R,6R,7R)-3-(2-hydroxyethyl)-2-[(4-methoxyphenyl)-prop-2-enylcarbamoyl]-7,8-dimethyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
• PubChem CID: 23924098
• Molecular Formula: C27H34N2O7
• Molecular Weight: 498.58 g/mol
• Exact Mass: 498.24
• IUPAC Name: prop-2-enyl (5R,6R,7R)-3-(2-hydroxyethyl)-2-[(4-methoxyphenyl)-prop-2-enylcarbamoyl]-7,8-dimethyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
• SMILES: C=CCOC(=O)[C@@H]1[C@H]2C(=O)N(CCO)C(C(=O)N(CC=C)c3ccc(OC)cc3)C23CC(C)[C@@]1(C)O3
• InChI: InChI=1S/C27H34N2O7/c1-6-12-28(18-8-10-19(34-5)11-9-18)24(32)22-27-16-17(3)26(4,36-27)21(25(33)35-15-7-2)20(27)23(31)29(22)13-14-30/h6-11,17,20-22,30H,1-2,12-16H2,3-5H3/t17?,20-,21-,22?,26+,27?/m0/s1
• InChIKey: ZGJCQGMVSNVWCT-AZJIHREUSA-N
• XLogP: 1.95
• TPSA: 105.61 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	498.58
LogP ≤ 5	1.95
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of prop-2-enyl (5R,6R,7R)-3-(2-hydroxyethyl)-2-[(4-methoxyphenyl)-prop-2-enylcarbamoyl]-7,8-dimethyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate?

The IUPAC name of prop-2-enyl (5R,6R,7R)-3-(2-hydroxyethyl)-2-[(4-methoxyphenyl)-prop-2-enylcarbamoyl]-7,8-dimethyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate (CID 23924098) is prop-2-enyl (5R,6R,7R)-3-(2-hydroxyethyl)-2-[(4-methoxyphenyl)-prop-2-enylcarbamoyl]-7,8-dimethyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate.

What is the SMILES notation for prop-2-enyl (5R,6R,7R)-3-(2-hydroxyethyl)-2-[(4-methoxyphenyl)-prop-2-enylcarbamoyl]-7,8-dimethyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate?

The canonical SMILES for prop-2-enyl (5R,6R,7R)-3-(2-hydroxyethyl)-2-[(4-methoxyphenyl)-prop-2-enylcarbamoyl]-7,8-dimethyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate is C=CCOC(=O)[C@@H]1[C@H]2C(=O)N(CCO)C(C(=O)N(CC=C)c3ccc(OC)cc3)C23CC(C)[C@@]1(C)O3.

What is the InChIKey of prop-2-enyl (5R,6R,7R)-3-(2-hydroxyethyl)-2-[(4-methoxyphenyl)-prop-2-enylcarbamoyl]-7,8-dimethyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate?

The InChIKey is ZGJCQGMVSNVWCT-AZJIHREUSA-N. The full InChI is InChI=1S/C27H34N2O7/c1-6-12-28(18-8-10-19(34-5)11-9-18)24(32)22-27-16-17(3)26(4,36-27)21(25(33)35-15-7-2)20(27)23(31)29(22)13-14-30/h6-11,17,20-22,30H,1-2,12-16H2,3-5H3/t17?,20-,21-,22?,26+,27?/m0/s1.

What are the key properties of prop-2-enyl (5R,6R,7R)-3-(2-hydroxyethyl)-2-[(4-methoxyphenyl)-prop-2-enylcarbamoyl]-7,8-dimethyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate?

prop-2-enyl (5R,6R,7R)-3-(2-hydroxyethyl)-2-[(4-methoxyphenyl)-prop-2-enylcarbamoyl]-7,8-dimethyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate has a molecular weight of 498.58 g/mol, XLogP of 1.95, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for prop-2-enyl (5R,6R,7R)-3-(2-hydroxyethyl)-2-[(4-methoxyphenyl)-prop-2-enylcarbamoyl]-7,8-dimethyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate is sourced from PubChem (CID 23924098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).