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

C29H40N2O7 — CID 23780932

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

ethyl (5R,6S,7S)-3-(5-hydroxypentyl)-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 23780932) has the molecular formula C29H40N2O7 and a molecular weight of 528.65 g/mol. Its IUPAC name is ethyl (5R,6S,7S)-3-(5-hydroxypentyl)-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: ethyl (5R,6S,7S)-3-(5-hydroxypentyl)-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: 23780932
• Molecular Formula: C29H40N2O7
• Molecular Weight: 528.65 g/mol
• Exact Mass: 528.28
• IUPAC Name: ethyl (5R,6S,7S)-3-(5-hydroxypentyl)-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=CCN(C(=O)C1N(CCCCCO)C(=O)[C@@H]2[C@H](C(=O)OCC)[C@@]3(C)OC12CC3C)c1ccc(OC)cc1
• InChI: InChI=1S/C29H40N2O7/c1-6-15-30(20-11-13-21(36-5)14-12-20)26(34)24-29-18-19(3)28(4,38-29)23(27(35)37-7-2)22(29)25(33)31(24)16-9-8-10-17-32/h6,11-14,19,22-24,32H,1,7-10,15-18H2,2-5H3/t19?,22-,23+,24?,28-,29?/m0/s1
• InChIKey: VIKUUEHARSWWRK-YDHNAFJRSA-N
• XLogP: 2.95
• TPSA: 105.61 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	528.65
LogP ≤ 5	2.95
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

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,6S,7S)-3-(5-hydroxypentyl)-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 ethyl (5R,6S,7S)-3-(5-hydroxypentyl)-2-[(4-methoxyphenyl)-prop-2-enylcarbamoyl]-7,8-dimethyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate (CID 23780932) is ethyl (5R,6S,7S)-3-(5-hydroxypentyl)-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 ethyl (5R,6S,7S)-3-(5-hydroxypentyl)-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 ethyl (5R,6S,7S)-3-(5-hydroxypentyl)-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=CCN(C(=O)C1N(CCCCCO)C(=O)[C@@H]2[C@H](C(=O)OCC)[C@@]3(C)OC12CC3C)c1ccc(OC)cc1.

What is the InChIKey of ethyl (5R,6S,7S)-3-(5-hydroxypentyl)-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 VIKUUEHARSWWRK-YDHNAFJRSA-N. The full InChI is InChI=1S/C29H40N2O7/c1-6-15-30(20-11-13-21(36-5)14-12-20)26(34)24-29-18-19(3)28(4,38-29)23(27(35)37-7-2)22(29)25(33)31(24)16-9-8-10-17-32/h6,11-14,19,22-24,32H,1,7-10,15-18H2,2-5H3/t19?,22-,23+,24?,28-,29?/m0/s1.

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

ethyl (5R,6S,7S)-3-(5-hydroxypentyl)-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 528.65 g/mol, XLogP of 2.95, 12 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (5R,6S,7S)-3-(5-hydroxypentyl)-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 23780932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).