(5R,6S,7S)-7-ethyl-3-(5-hydroxypentyl)-2-N-(4-methoxyphenyl)-4-oxo-2-N,6-N-bis(prop-2-enyl)-6-N-propyl-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide

C33H47N3O6 — CID 23840187

About (5R,6S,7S)-7-ethyl-3-(5-hydroxypentyl)-2-N-(4-methoxyphenyl)-4-oxo-2-N,6-N-bis(prop-2-enyl)-6-N-propyl-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide

(5R,6S,7S)-7-ethyl-3-(5-hydroxypentyl)-2-N-(4-methoxyphenyl)-4-oxo-2-N,6-N-bis(prop-2-enyl)-6-N-propyl-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide (PubChem CID 23840187) has the molecular formula C33H47N3O6 and a molecular weight of 581.75 g/mol. Its IUPAC name is (5R,6S,7S)-7-ethyl-3-(5-hydroxypentyl)-2-N-(4-methoxyphenyl)-4-oxo-2-N,6-N-bis(prop-2-enyl)-6-N-propyl-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide.

Molecular Properties

• Compound Name: (5R,6S,7S)-7-ethyl-3-(5-hydroxypentyl)-2-N-(4-methoxyphenyl)-4-oxo-2-N,6-N-bis(prop-2-enyl)-6-N-propyl-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
• PubChem CID: 23840187
• Molecular Formula: C33H47N3O6
• Molecular Weight: 581.75 g/mol
• Exact Mass: 581.35
• IUPAC Name: (5R,6S,7S)-7-ethyl-3-(5-hydroxypentyl)-2-N-(4-methoxyphenyl)-4-oxo-2-N,6-N-bis(prop-2-enyl)-6-N-propyl-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
• SMILES: C=CCN(CCC)C(=O)[C@H]1[C@H]2C(=O)N(CCCCCO)C(C(=O)N(CC=C)c3ccc(OC)cc3)C23CC[C@]1(CC)O3
• InChI: InChI=1S/C33H47N3O6/c1-6-19-34(20-7-2)29(38)26-27-30(39)36(22-11-10-12-23-37)28(33(27)18-17-32(26,9-4)42-33)31(40)35(21-8-3)24-13-15-25(41-5)16-14-24/h6,8,13-16,26-28,37H,1,3,7,9-12,17-23H2,2,4-5H3/t26-,27+,28?,32+,33?/m1/s1
• InChIKey: ONTPPWYURBSSDH-SUBYTZRVSA-N
• XLogP: 3.96
• TPSA: 99.62 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 16
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	581.75
LogP ≤ 5	3.96
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 (5R,6S,7S)-7-ethyl-3-(5-hydroxypentyl)-2-N-(4-methoxyphenyl)-4-oxo-2-N,6-N-bis(prop-2-enyl)-6-N-propyl-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide?

The IUPAC name of (5R,6S,7S)-7-ethyl-3-(5-hydroxypentyl)-2-N-(4-methoxyphenyl)-4-oxo-2-N,6-N-bis(prop-2-enyl)-6-N-propyl-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide (CID 23840187) is (5R,6S,7S)-7-ethyl-3-(5-hydroxypentyl)-2-N-(4-methoxyphenyl)-4-oxo-2-N,6-N-bis(prop-2-enyl)-6-N-propyl-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide.

What is the SMILES notation for (5R,6S,7S)-7-ethyl-3-(5-hydroxypentyl)-2-N-(4-methoxyphenyl)-4-oxo-2-N,6-N-bis(prop-2-enyl)-6-N-propyl-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide?

The canonical SMILES for (5R,6S,7S)-7-ethyl-3-(5-hydroxypentyl)-2-N-(4-methoxyphenyl)-4-oxo-2-N,6-N-bis(prop-2-enyl)-6-N-propyl-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide is C=CCN(CCC)C(=O)[C@H]1[C@H]2C(=O)N(CCCCCO)C(C(=O)N(CC=C)c3ccc(OC)cc3)C23CC[C@]1(CC)O3.

What is the InChIKey of (5R,6S,7S)-7-ethyl-3-(5-hydroxypentyl)-2-N-(4-methoxyphenyl)-4-oxo-2-N,6-N-bis(prop-2-enyl)-6-N-propyl-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide?

The InChIKey is ONTPPWYURBSSDH-SUBYTZRVSA-N. The full InChI is InChI=1S/C33H47N3O6/c1-6-19-34(20-7-2)29(38)26-27-30(39)36(22-11-10-12-23-37)28(33(27)18-17-32(26,9-4)42-33)31(40)35(21-8-3)24-13-15-25(41-5)16-14-24/h6,8,13-16,26-28,37H,1,3,7,9-12,17-23H2,2,4-5H3/t26-,27+,28?,32+,33?/m1/s1.

What are the key properties of (5R,6S,7S)-7-ethyl-3-(5-hydroxypentyl)-2-N-(4-methoxyphenyl)-4-oxo-2-N,6-N-bis(prop-2-enyl)-6-N-propyl-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide?

(5R,6S,7S)-7-ethyl-3-(5-hydroxypentyl)-2-N-(4-methoxyphenyl)-4-oxo-2-N,6-N-bis(prop-2-enyl)-6-N-propyl-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide has a molecular weight of 581.75 g/mol, XLogP of 3.96, 16 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (5R,6S,7S)-7-ethyl-3-(5-hydroxypentyl)-2-N-(4-methoxyphenyl)-4-oxo-2-N,6-N-bis(prop-2-enyl)-6-N-propyl-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide is sourced from PubChem (CID 23840187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).