(5R,6S,7R)-6-N-benzyl-8-bromo-3-(4-hydroxybutyl)-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

C33H45BrN4O6 — CID 23842240

About (5R,6S,7R)-6-N-benzyl-8-bromo-3-(4-hydroxybutyl)-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,7R)-6-N-benzyl-8-bromo-3-(4-hydroxybutyl)-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 23842240) has the molecular formula C33H45BrN4O6 and a molecular weight of 673.65 g/mol. Its IUPAC name is (5R,6S,7R)-6-N-benzyl-8-bromo-3-(4-hydroxybutyl)-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,7R)-6-N-benzyl-8-bromo-3-(4-hydroxybutyl)-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: 23842240
• Molecular Formula: C33H45BrN4O6
• Molecular Weight: 673.65 g/mol
• Exact Mass: 672.25
• IUPAC Name: (5R,6S,7R)-6-N-benzyl-8-bromo-3-(4-hydroxybutyl)-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(CCCCO)C(=O)[C@@H]2[C@H](C(=O)N(CC=C)Cc3ccccc3)[C@H]3OC12CC3Br
• InChI: InChI=1S/C33H45BrN4O6/c1-3-12-36(16-15-35-17-20-43-21-18-35)32(42)29-33-22-25(34)28(44-33)26(27(33)31(41)38(29)14-8-9-19-39)30(40)37(13-4-2)23-24-10-6-5-7-11-24/h3-7,10-11,25-29,39H,1-2,8-9,12-23H2/t25?,26-,27-,28-,29?,33?/m0/s1
• InChIKey: FRFUNHFUQYMTLY-UVJAKWAOSA-N
• XLogP: 2.07
• TPSA: 102.86 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 15
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	673.65
LogP ≤ 5	2.07
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,6S,7R)-6-N-benzyl-8-bromo-3-(4-hydroxybutyl)-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,7R)-6-N-benzyl-8-bromo-3-(4-hydroxybutyl)-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 23842240) is (5R,6S,7R)-6-N-benzyl-8-bromo-3-(4-hydroxybutyl)-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,7R)-6-N-benzyl-8-bromo-3-(4-hydroxybutyl)-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,7R)-6-N-benzyl-8-bromo-3-(4-hydroxybutyl)-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(CCCCO)C(=O)[C@@H]2[C@H](C(=O)N(CC=C)Cc3ccccc3)[C@H]3OC12CC3Br.

What is the InChIKey of (5R,6S,7R)-6-N-benzyl-8-bromo-3-(4-hydroxybutyl)-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 FRFUNHFUQYMTLY-UVJAKWAOSA-N. The full InChI is InChI=1S/C33H45BrN4O6/c1-3-12-36(16-15-35-17-20-43-21-18-35)32(42)29-33-22-25(34)28(44-33)26(27(33)31(41)38(29)14-8-9-19-39)30(40)37(13-4-2)23-24-10-6-5-7-11-24/h3-7,10-11,25-29,39H,1-2,8-9,12-23H2/t25?,26-,27-,28-,29?,33?/m0/s1.

What are the key properties of (5R,6S,7R)-6-N-benzyl-8-bromo-3-(4-hydroxybutyl)-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,7R)-6-N-benzyl-8-bromo-3-(4-hydroxybutyl)-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 673.65 g/mol, XLogP of 2.07, 15 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (5R,6S,7R)-6-N-benzyl-8-bromo-3-(4-hydroxybutyl)-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 23842240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).