(5R,6S,7S)-6-N-(4-ethoxyphenyl)-7-ethyl-3-[(2R)-1-hydroxy-3-methylbutan-2-yl]-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

C37H54N4O7 — CID 23896319

About (5R,6S,7S)-6-N-(4-ethoxyphenyl)-7-ethyl-3-[(2R)-1-hydroxy-3-methylbutan-2-yl]-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,6S,7S)-6-N-(4-ethoxyphenyl)-7-ethyl-3-[(2R)-1-hydroxy-3-methylbutan-2-yl]-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 23896319) has the molecular formula C37H54N4O7 and a molecular weight of 666.86 g/mol. Its IUPAC name is (5R,6S,7S)-6-N-(4-ethoxyphenyl)-7-ethyl-3-[(2R)-1-hydroxy-3-methylbutan-2-yl]-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,6S,7S)-6-N-(4-ethoxyphenyl)-7-ethyl-3-[(2R)-1-hydroxy-3-methylbutan-2-yl]-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: 23896319
• Molecular Formula: C37H54N4O7
• Molecular Weight: 666.86 g/mol
• Exact Mass: 666.40
• IUPAC Name: (5R,6S,7S)-6-N-(4-ethoxyphenyl)-7-ethyl-3-[(2R)-1-hydroxy-3-methylbutan-2-yl]-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([C@@H](CO)C(C)C)C(=O)[C@@H]2[C@H](C(=O)N(CC=C)c3ccc(OCC)cc3)[C@]3(CC)CCC12O3
• InChI: InChI=1S/C37H54N4O7/c1-7-17-39(20-19-38-21-23-46-24-22-38)35(45)32-37-16-15-36(9-3,48-37)30(31(37)34(44)41(32)29(25-42)26(5)6)33(43)40(18-8-2)27-11-13-28(14-12-27)47-10-4/h7-8,11-14,26,29-32,42H,1-2,9-10,15-25H2,3-6H3/t29-,30+,31-,32?,36-,37?/m0/s1
• InChIKey: NLLPHQWSYPIINR-IBFJHJIKSA-N
• XLogP: 3.12
• TPSA: 112.09 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 16
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	666.86
LogP ≤ 5	3.12
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (5R,6S,7S)-6-N-(4-ethoxyphenyl)-7-ethyl-3-[(2R)-1-hydroxy-3-methylbutan-2-yl]-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,6S,7S)-6-N-(4-ethoxyphenyl)-7-ethyl-3-[(2R)-1-hydroxy-3-methylbutan-2-yl]-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 23896319) is (5R,6S,7S)-6-N-(4-ethoxyphenyl)-7-ethyl-3-[(2R)-1-hydroxy-3-methylbutan-2-yl]-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,6S,7S)-6-N-(4-ethoxyphenyl)-7-ethyl-3-[(2R)-1-hydroxy-3-methylbutan-2-yl]-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,6S,7S)-6-N-(4-ethoxyphenyl)-7-ethyl-3-[(2R)-1-hydroxy-3-methylbutan-2-yl]-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([C@@H](CO)C(C)C)C(=O)[C@@H]2[C@H](C(=O)N(CC=C)c3ccc(OCC)cc3)[C@]3(CC)CCC12O3.

What is the InChIKey of (5R,6S,7S)-6-N-(4-ethoxyphenyl)-7-ethyl-3-[(2R)-1-hydroxy-3-methylbutan-2-yl]-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 NLLPHQWSYPIINR-IBFJHJIKSA-N. The full InChI is InChI=1S/C37H54N4O7/c1-7-17-39(20-19-38-21-23-46-24-22-38)35(45)32-37-16-15-36(9-3,48-37)30(31(37)34(44)41(32)29(25-42)26(5)6)33(43)40(18-8-2)27-11-13-28(14-12-27)47-10-4/h7-8,11-14,26,29-32,42H,1-2,9-10,15-25H2,3-6H3/t29-,30+,31-,32?,36-,37?/m0/s1.

What are the key properties of (5R,6S,7S)-6-N-(4-ethoxyphenyl)-7-ethyl-3-[(2R)-1-hydroxy-3-methylbutan-2-yl]-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,6S,7S)-6-N-(4-ethoxyphenyl)-7-ethyl-3-[(2R)-1-hydroxy-3-methylbutan-2-yl]-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 666.86 g/mol, XLogP of 3.12, 16 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (5R,6S,7S)-6-N-(4-ethoxyphenyl)-7-ethyl-3-[(2R)-1-hydroxy-3-methylbutan-2-yl]-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 23896319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).