(5R,6S,7S)-3-[(2R)-1-hydroxy-3-methylbutan-2-yl]-7,8-dimethyl-2-N-(2-morpholin-4-ylethyl)-4-oxo-6-N-phenyl-2-N,6-N-bis(prop-2-enyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide

C35H50N4O6 — CID 23813434

About (5R,6S,7S)-3-[(2R)-1-hydroxy-3-methylbutan-2-yl]-7,8-dimethyl-2-N-(2-morpholin-4-ylethyl)-4-oxo-6-N-phenyl-2-N,6-N-bis(prop-2-enyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide

(5R,6S,7S)-3-[(2R)-1-hydroxy-3-methylbutan-2-yl]-7,8-dimethyl-2-N-(2-morpholin-4-ylethyl)-4-oxo-6-N-phenyl-2-N,6-N-bis(prop-2-enyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide (PubChem CID 23813434) has the molecular formula C35H50N4O6 and a molecular weight of 622.81 g/mol. Its IUPAC name is (5R,6S,7S)-3-[(2R)-1-hydroxy-3-methylbutan-2-yl]-7,8-dimethyl-2-N-(2-morpholin-4-ylethyl)-4-oxo-6-N-phenyl-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)-3-[(2R)-1-hydroxy-3-methylbutan-2-yl]-7,8-dimethyl-2-N-(2-morpholin-4-ylethyl)-4-oxo-6-N-phenyl-2-N,6-N-bis(prop-2-enyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
• PubChem CID: 23813434
• Molecular Formula: C35H50N4O6
• Molecular Weight: 622.81 g/mol
• Exact Mass: 622.37
• IUPAC Name: (5R,6S,7S)-3-[(2R)-1-hydroxy-3-methylbutan-2-yl]-7,8-dimethyl-2-N-(2-morpholin-4-ylethyl)-4-oxo-6-N-phenyl-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)c3ccccc3)[C@@]3(C)OC12CC3C
• InChI: InChI=1S/C35H50N4O6/c1-7-14-37(17-16-36-18-20-44-21-19-36)33(43)30-35-22-25(5)34(6,45-35)28(29(35)32(42)39(30)27(23-40)24(3)4)31(41)38(15-8-2)26-12-10-9-11-13-26/h7-13,24-25,27-30,40H,1-2,14-23H2,3-6H3/t25?,27-,28+,29-,30?,34-,35?/m0/s1
• InChIKey: HBBAVNQKMRCJDM-NPFXMAEQSA-N
• XLogP: 2.58
• TPSA: 102.86 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	622.81
LogP ≤ 5	2.58
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (5R,6S,7S)-3-[(2R)-1-hydroxy-3-methylbutan-2-yl]-7,8-dimethyl-2-N-(2-morpholin-4-ylethyl)-4-oxo-6-N-phenyl-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)-3-[(2R)-1-hydroxy-3-methylbutan-2-yl]-7,8-dimethyl-2-N-(2-morpholin-4-ylethyl)-4-oxo-6-N-phenyl-2-N,6-N-bis(prop-2-enyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide (CID 23813434) is (5R,6S,7S)-3-[(2R)-1-hydroxy-3-methylbutan-2-yl]-7,8-dimethyl-2-N-(2-morpholin-4-ylethyl)-4-oxo-6-N-phenyl-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)-3-[(2R)-1-hydroxy-3-methylbutan-2-yl]-7,8-dimethyl-2-N-(2-morpholin-4-ylethyl)-4-oxo-6-N-phenyl-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)-3-[(2R)-1-hydroxy-3-methylbutan-2-yl]-7,8-dimethyl-2-N-(2-morpholin-4-ylethyl)-4-oxo-6-N-phenyl-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)c3ccccc3)[C@@]3(C)OC12CC3C.

What is the InChIKey of (5R,6S,7S)-3-[(2R)-1-hydroxy-3-methylbutan-2-yl]-7,8-dimethyl-2-N-(2-morpholin-4-ylethyl)-4-oxo-6-N-phenyl-2-N,6-N-bis(prop-2-enyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide?

The InChIKey is HBBAVNQKMRCJDM-NPFXMAEQSA-N. The full InChI is InChI=1S/C35H50N4O6/c1-7-14-37(17-16-36-18-20-44-21-19-36)33(43)30-35-22-25(5)34(6,45-35)28(29(35)32(42)39(30)27(23-40)24(3)4)31(41)38(15-8-2)26-12-10-9-11-13-26/h7-13,24-25,27-30,40H,1-2,14-23H2,3-6H3/t25?,27-,28+,29-,30?,34-,35?/m0/s1.

What are the key properties of (5R,6S,7S)-3-[(2R)-1-hydroxy-3-methylbutan-2-yl]-7,8-dimethyl-2-N-(2-morpholin-4-ylethyl)-4-oxo-6-N-phenyl-2-N,6-N-bis(prop-2-enyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide?

(5R,6S,7S)-3-[(2R)-1-hydroxy-3-methylbutan-2-yl]-7,8-dimethyl-2-N-(2-morpholin-4-ylethyl)-4-oxo-6-N-phenyl-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 622.81 g/mol, XLogP of 2.58, 13 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (5R,6S,7S)-3-[(2R)-1-hydroxy-3-methylbutan-2-yl]-7,8-dimethyl-2-N-(2-morpholin-4-ylethyl)-4-oxo-6-N-phenyl-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 23813434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).