ethyl (5R,6R,7R)-2-[(2-chloro-6-methylphenyl)-prop-2-enylcarbamoyl]-7-ethyl-3-(6-hydroxyhexyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate

C30H41ClN2O6 — CID 23894468

About ethyl (5R,6R,7R)-2-[(2-chloro-6-methylphenyl)-prop-2-enylcarbamoyl]-7-ethyl-3-(6-hydroxyhexyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate

ethyl (5R,6R,7R)-2-[(2-chloro-6-methylphenyl)-prop-2-enylcarbamoyl]-7-ethyl-3-(6-hydroxyhexyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate (PubChem CID 23894468) has the molecular formula C30H41ClN2O6 and a molecular weight of 561.12 g/mol. Its IUPAC name is ethyl (5R,6R,7R)-2-[(2-chloro-6-methylphenyl)-prop-2-enylcarbamoyl]-7-ethyl-3-(6-hydroxyhexyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate.

Molecular Properties

• Compound Name: ethyl (5R,6R,7R)-2-[(2-chloro-6-methylphenyl)-prop-2-enylcarbamoyl]-7-ethyl-3-(6-hydroxyhexyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
• PubChem CID: 23894468
• Molecular Formula: C30H41ClN2O6
• Molecular Weight: 561.12 g/mol
• Exact Mass: 560.27
• IUPAC Name: ethyl (5R,6R,7R)-2-[(2-chloro-6-methylphenyl)-prop-2-enylcarbamoyl]-7-ethyl-3-(6-hydroxyhexyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
• SMILES: C=CCN(C(=O)C1N(CCCCCCO)C(=O)[C@@H]2[C@@H](C(=O)OCC)[C@@]3(CC)CCC12O3)c1c(C)cccc1Cl
• InChI: InChI=1S/C30H41ClN2O6/c1-5-17-32(24-20(4)13-12-14-21(24)31)27(36)25-30-16-15-29(6-2,39-30)23(28(37)38-7-3)22(30)26(35)33(25)18-10-8-9-11-19-34/h5,12-14,22-23,25,34H,1,6-11,15-19H2,2-4H3/t22-,23-,25?,29+,30?/m0/s1
• InChIKey: VZGJLQUUTOCMLW-QZXPKIJFSA-N
• XLogP: 4.44
• TPSA: 96.38 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 13
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	561.12
LogP ≤ 5	4.44
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 ethyl (5R,6R,7R)-2-[(2-chloro-6-methylphenyl)-prop-2-enylcarbamoyl]-7-ethyl-3-(6-hydroxyhexyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate?

The IUPAC name of ethyl (5R,6R,7R)-2-[(2-chloro-6-methylphenyl)-prop-2-enylcarbamoyl]-7-ethyl-3-(6-hydroxyhexyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate (CID 23894468) is ethyl (5R,6R,7R)-2-[(2-chloro-6-methylphenyl)-prop-2-enylcarbamoyl]-7-ethyl-3-(6-hydroxyhexyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate.

What is the SMILES notation for ethyl (5R,6R,7R)-2-[(2-chloro-6-methylphenyl)-prop-2-enylcarbamoyl]-7-ethyl-3-(6-hydroxyhexyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate?

The canonical SMILES for ethyl (5R,6R,7R)-2-[(2-chloro-6-methylphenyl)-prop-2-enylcarbamoyl]-7-ethyl-3-(6-hydroxyhexyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate is C=CCN(C(=O)C1N(CCCCCCO)C(=O)[C@@H]2[C@@H](C(=O)OCC)[C@@]3(CC)CCC12O3)c1c(C)cccc1Cl.

What is the InChIKey of ethyl (5R,6R,7R)-2-[(2-chloro-6-methylphenyl)-prop-2-enylcarbamoyl]-7-ethyl-3-(6-hydroxyhexyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate?

The InChIKey is VZGJLQUUTOCMLW-QZXPKIJFSA-N. The full InChI is InChI=1S/C30H41ClN2O6/c1-5-17-32(24-20(4)13-12-14-21(24)31)27(36)25-30-16-15-29(6-2,39-30)23(28(37)38-7-3)22(30)26(35)33(25)18-10-8-9-11-19-34/h5,12-14,22-23,25,34H,1,6-11,15-19H2,2-4H3/t22-,23-,25?,29+,30?/m0/s1.

What are the key properties of ethyl (5R,6R,7R)-2-[(2-chloro-6-methylphenyl)-prop-2-enylcarbamoyl]-7-ethyl-3-(6-hydroxyhexyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate?

ethyl (5R,6R,7R)-2-[(2-chloro-6-methylphenyl)-prop-2-enylcarbamoyl]-7-ethyl-3-(6-hydroxyhexyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate has a molecular weight of 561.12 g/mol, XLogP of 4.44, 13 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (5R,6R,7R)-2-[(2-chloro-6-methylphenyl)-prop-2-enylcarbamoyl]-7-ethyl-3-(6-hydroxyhexyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate is sourced from PubChem (CID 23894468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).