(5R,6R,7S)-8-bromo-3-(5-hydroxypentyl)-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

C28H43BrN4O6 — CID 23898133

About (5R,6R,7S)-8-bromo-3-(5-hydroxypentyl)-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,6R,7S)-8-bromo-3-(5-hydroxypentyl)-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 23898133) has the molecular formula C28H43BrN4O6 and a molecular weight of 611.58 g/mol. Its IUPAC name is (5R,6R,7S)-8-bromo-3-(5-hydroxypentyl)-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,6R,7S)-8-bromo-3-(5-hydroxypentyl)-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: 23898133
• Molecular Formula: C28H43BrN4O6
• Molecular Weight: 611.58 g/mol
• Exact Mass: 610.24
• IUPAC Name: (5R,6R,7S)-8-bromo-3-(5-hydroxypentyl)-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]2OC3(CC2Br)C(C(=O)N(CC=C)CCN2CCOCC2)N(CCCCCO)C(=O)[C@H]13
• InChI: InChI=1S/C28H43BrN4O6/c1-4-9-30(3)25(35)21-22-26(36)33(11-7-6-8-16-34)24(28(22)19-20(29)23(21)39-28)27(37)32(10-5-2)13-12-31-14-17-38-18-15-31/h4-5,20-24,34H,1-2,6-19H2,3H3/t20?,21-,22+,23-,24?,28?/m1/s1
• InChIKey: MFHDCFIAXIWKNE-MKDXIPDRSA-N
• XLogP: 0.89
• TPSA: 102.86 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 14
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	611.58
LogP ≤ 5	0.89
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': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (5R,6R,7S)-8-bromo-3-(5-hydroxypentyl)-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,6R,7S)-8-bromo-3-(5-hydroxypentyl)-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 23898133) is (5R,6R,7S)-8-bromo-3-(5-hydroxypentyl)-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,6R,7S)-8-bromo-3-(5-hydroxypentyl)-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,6R,7S)-8-bromo-3-(5-hydroxypentyl)-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]2OC3(CC2Br)C(C(=O)N(CC=C)CCN2CCOCC2)N(CCCCCO)C(=O)[C@H]13.

What is the InChIKey of (5R,6R,7S)-8-bromo-3-(5-hydroxypentyl)-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 MFHDCFIAXIWKNE-MKDXIPDRSA-N. The full InChI is InChI=1S/C28H43BrN4O6/c1-4-9-30(3)25(35)21-22-26(36)33(11-7-6-8-16-34)24(28(22)19-20(29)23(21)39-28)27(37)32(10-5-2)13-12-31-14-17-38-18-15-31/h4-5,20-24,34H,1-2,6-19H2,3H3/t20?,21-,22+,23-,24?,28?/m1/s1.

What are the key properties of (5R,6R,7S)-8-bromo-3-(5-hydroxypentyl)-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,6R,7S)-8-bromo-3-(5-hydroxypentyl)-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 611.58 g/mol, XLogP of 0.89, 14 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (5R,6R,7S)-8-bromo-3-(5-hydroxypentyl)-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 23898133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).