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

C36H52N4O6 — CID 23896731

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

(5R,6R,7R)-6-N-benzyl-7-ethyl-3-(5-hydroxypentyl)-2-N-(2-morpholin-4-ylethyl)-4-oxo-2-N,6-N-bis(prop-2-enyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide (PubChem CID 23896731) has the molecular formula C36H52N4O6 and a molecular weight of 636.83 g/mol. Its IUPAC name is (5R,6R,7R)-6-N-benzyl-7-ethyl-3-(5-hydroxypentyl)-2-N-(2-morpholin-4-ylethyl)-4-oxo-2-N,6-N-bis(prop-2-enyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide.

Molecular Properties

• Compound Name: (5R,6R,7R)-6-N-benzyl-7-ethyl-3-(5-hydroxypentyl)-2-N-(2-morpholin-4-ylethyl)-4-oxo-2-N,6-N-bis(prop-2-enyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
• PubChem CID: 23896731
• Molecular Formula: C36H52N4O6
• Molecular Weight: 636.83 g/mol
• Exact Mass: 636.39
• IUPAC Name: (5R,6R,7R)-6-N-benzyl-7-ethyl-3-(5-hydroxypentyl)-2-N-(2-morpholin-4-ylethyl)-4-oxo-2-N,6-N-bis(prop-2-enyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
• SMILES: C=CCN(CCN1CCOCC1)C(=O)C1N(CCCCCO)C(=O)[C@@H]2[C@@H](C(=O)N(CC=C)Cc3ccccc3)[C@@]3(CC)CCC12O3
• InChI: InChI=1S/C36H52N4O6/c1-4-17-38(21-20-37-22-25-45-26-23-37)34(44)31-36-16-15-35(6-3,46-36)29(30(36)33(43)40(31)19-11-8-12-24-41)32(42)39(18-5-2)27-28-13-9-7-10-14-28/h4-5,7,9-10,13-14,29-31,41H,1-2,6,8,11-12,15-27H2,3H3/t29-,30-,31?,35+,36?/m0/s1
• InChIKey: ODELVSJPWIKDCV-FAYRQPKASA-N
• XLogP: 2.87
• TPSA: 102.86 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 17
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	636.83
LogP ≤ 5	2.87
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 (5R,6R,7R)-6-N-benzyl-7-ethyl-3-(5-hydroxypentyl)-2-N-(2-morpholin-4-ylethyl)-4-oxo-2-N,6-N-bis(prop-2-enyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide?

The IUPAC name of (5R,6R,7R)-6-N-benzyl-7-ethyl-3-(5-hydroxypentyl)-2-N-(2-morpholin-4-ylethyl)-4-oxo-2-N,6-N-bis(prop-2-enyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide (CID 23896731) is (5R,6R,7R)-6-N-benzyl-7-ethyl-3-(5-hydroxypentyl)-2-N-(2-morpholin-4-ylethyl)-4-oxo-2-N,6-N-bis(prop-2-enyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide.

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

The canonical SMILES for (5R,6R,7R)-6-N-benzyl-7-ethyl-3-(5-hydroxypentyl)-2-N-(2-morpholin-4-ylethyl)-4-oxo-2-N,6-N-bis(prop-2-enyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide is C=CCN(CCN1CCOCC1)C(=O)C1N(CCCCCO)C(=O)[C@@H]2[C@@H](C(=O)N(CC=C)Cc3ccccc3)[C@@]3(CC)CCC12O3.

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

The InChIKey is ODELVSJPWIKDCV-FAYRQPKASA-N. The full InChI is InChI=1S/C36H52N4O6/c1-4-17-38(21-20-37-22-25-45-26-23-37)34(44)31-36-16-15-35(6-3,46-36)29(30(36)33(43)40(31)19-11-8-12-24-41)32(42)39(18-5-2)27-28-13-9-7-10-14-28/h4-5,7,9-10,13-14,29-31,41H,1-2,6,8,11-12,15-27H2,3H3/t29-,30-,31?,35+,36?/m0/s1.

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

(5R,6R,7R)-6-N-benzyl-7-ethyl-3-(5-hydroxypentyl)-2-N-(2-morpholin-4-ylethyl)-4-oxo-2-N,6-N-bis(prop-2-enyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide has a molecular weight of 636.83 g/mol, XLogP of 2.87, 17 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (5R,6R,7R)-6-N-benzyl-7-ethyl-3-(5-hydroxypentyl)-2-N-(2-morpholin-4-ylethyl)-4-oxo-2-N,6-N-bis(prop-2-enyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide is sourced from PubChem (CID 23896731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).