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

C28H44N4O6 — CID 25079010

About (5R,6S,7S)-3-[(2R)-1-hydroxy-3-methylbutan-2-yl]-6-N-methyl-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)-3-[(2R)-1-hydroxy-3-methylbutan-2-yl]-6-N-methyl-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 25079010) has the molecular formula C28H44N4O6 and a molecular weight of 532.68 g/mol. Its IUPAC name is (5R,6S,7S)-3-[(2R)-1-hydroxy-3-methylbutan-2-yl]-6-N-methyl-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)-3-[(2R)-1-hydroxy-3-methylbutan-2-yl]-6-N-methyl-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: 25079010
• Molecular Formula: C28H44N4O6
• Molecular Weight: 532.68 g/mol
• Exact Mass: 532.33
• IUPAC Name: (5R,6S,7S)-3-[(2R)-1-hydroxy-3-methylbutan-2-yl]-6-N-methyl-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(C)C(=O)[C@@H]1[C@@H]2CCC3(O2)C(C(=O)N(CC=C)CCN2CCOCC2)N([C@@H](CO)C(C)C)C(=O)[C@H]13
• InChI: InChI=1S/C28H44N4O6/c1-6-10-29(5)25(34)22-21-8-9-28(38-21)23(22)26(35)32(20(18-33)19(3)4)24(28)27(36)31(11-7-2)13-12-30-14-16-37-17-15-30/h6-7,19-24,33H,1-2,8-18H2,3-5H3/t20-,21-,22+,23-,24?,28?/m0/s1
• InChIKey: HPPNIBHZZSXJPB-HRMXGRDYSA-N
• XLogP: 0.37
• TPSA: 102.86 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	532.68
LogP ≤ 5	0.37
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]-6-N-methyl-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)-3-[(2R)-1-hydroxy-3-methylbutan-2-yl]-6-N-methyl-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 25079010) is (5R,6S,7S)-3-[(2R)-1-hydroxy-3-methylbutan-2-yl]-6-N-methyl-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)-3-[(2R)-1-hydroxy-3-methylbutan-2-yl]-6-N-methyl-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)-3-[(2R)-1-hydroxy-3-methylbutan-2-yl]-6-N-methyl-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(C)C(=O)[C@@H]1[C@@H]2CCC3(O2)C(C(=O)N(CC=C)CCN2CCOCC2)N([C@@H](CO)C(C)C)C(=O)[C@H]13.

What is the InChIKey of (5R,6S,7S)-3-[(2R)-1-hydroxy-3-methylbutan-2-yl]-6-N-methyl-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 HPPNIBHZZSXJPB-HRMXGRDYSA-N. The full InChI is InChI=1S/C28H44N4O6/c1-6-10-29(5)25(34)22-21-8-9-28(38-21)23(22)26(35)32(20(18-33)19(3)4)24(28)27(36)31(11-7-2)13-12-30-14-16-37-17-15-30/h6-7,19-24,33H,1-2,8-18H2,3-5H3/t20-,21-,22+,23-,24?,28?/m0/s1.

What are the key properties of (5R,6S,7S)-3-[(2R)-1-hydroxy-3-methylbutan-2-yl]-6-N-methyl-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)-3-[(2R)-1-hydroxy-3-methylbutan-2-yl]-6-N-methyl-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 532.68 g/mol, XLogP of 0.37, 12 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]-6-N-methyl-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 25079010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).