pent-4-enyl (5R,6S,7S)-2-[(4-chlorophenyl)-prop-2-enylcarbamoyl]-7-ethyl-3-(2-hydroxyethyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate

C28H35ClN2O6 — CID 23810323

About pent-4-enyl (5R,6S,7S)-2-[(4-chlorophenyl)-prop-2-enylcarbamoyl]-7-ethyl-3-(2-hydroxyethyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate

pent-4-enyl (5R,6S,7S)-2-[(4-chlorophenyl)-prop-2-enylcarbamoyl]-7-ethyl-3-(2-hydroxyethyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate (PubChem CID 23810323) has the molecular formula C28H35ClN2O6 and a molecular weight of 531.05 g/mol. Its IUPAC name is pent-4-enyl (5R,6S,7S)-2-[(4-chlorophenyl)-prop-2-enylcarbamoyl]-7-ethyl-3-(2-hydroxyethyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate.

Molecular Properties

• Compound Name: pent-4-enyl (5R,6S,7S)-2-[(4-chlorophenyl)-prop-2-enylcarbamoyl]-7-ethyl-3-(2-hydroxyethyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
• PubChem CID: 23810323
• Molecular Formula: C28H35ClN2O6
• Molecular Weight: 531.05 g/mol
• Exact Mass: 530.22
• IUPAC Name: pent-4-enyl (5R,6S,7S)-2-[(4-chlorophenyl)-prop-2-enylcarbamoyl]-7-ethyl-3-(2-hydroxyethyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
• SMILES: C=CCCCOC(=O)[C@H]1[C@H]2C(=O)N(CCO)C(C(=O)N(CC=C)c3ccc(Cl)cc3)C23CC[C@]1(CC)O3
• InChI: InChI=1S/C28H35ClN2O6/c1-4-7-8-18-36-26(35)22-21-24(33)31(16-17-32)23(28(21)14-13-27(22,6-3)37-28)25(34)30(15-5-2)20-11-9-19(29)10-12-20/h4-5,9-12,21-23,32H,1-2,6-8,13-18H2,3H3/t21-,22+,23?,27-,28?/m0/s1
• InChIKey: SDUSZGVOBVMQCD-PJDCMPEISA-N
• XLogP: 3.52
• TPSA: 96.38 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	531.05
LogP ≤ 5	3.52
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of pent-4-enyl (5R,6S,7S)-2-[(4-chlorophenyl)-prop-2-enylcarbamoyl]-7-ethyl-3-(2-hydroxyethyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate (CID 23810323) is pent-4-enyl (5R,6S,7S)-2-[(4-chlorophenyl)-prop-2-enylcarbamoyl]-7-ethyl-3-(2-hydroxyethyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate.

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

The canonical SMILES for pent-4-enyl (5R,6S,7S)-2-[(4-chlorophenyl)-prop-2-enylcarbamoyl]-7-ethyl-3-(2-hydroxyethyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate is C=CCCCOC(=O)[C@H]1[C@H]2C(=O)N(CCO)C(C(=O)N(CC=C)c3ccc(Cl)cc3)C23CC[C@]1(CC)O3.

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

The InChIKey is SDUSZGVOBVMQCD-PJDCMPEISA-N. The full InChI is InChI=1S/C28H35ClN2O6/c1-4-7-8-18-36-26(35)22-21-24(33)31(16-17-32)23(28(21)14-13-27(22,6-3)37-28)25(34)30(15-5-2)20-11-9-19(29)10-12-20/h4-5,9-12,21-23,32H,1-2,6-8,13-18H2,3H3/t21-,22+,23?,27-,28?/m0/s1.

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

pent-4-enyl (5R,6S,7S)-2-[(4-chlorophenyl)-prop-2-enylcarbamoyl]-7-ethyl-3-(2-hydroxyethyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate has a molecular weight of 531.05 g/mol, XLogP of 3.52, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for pent-4-enyl (5R,6S,7S)-2-[(4-chlorophenyl)-prop-2-enylcarbamoyl]-7-ethyl-3-(2-hydroxyethyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate is sourced from PubChem (CID 23810323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).