(5R,6R,7S)-8-bromo-6-N-(4-ethoxyphenyl)-3-(5-hydroxypentyl)-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

C35H49BrN4O7 — CID 23981885

About (5R,6R,7S)-8-bromo-6-N-(4-ethoxyphenyl)-3-(5-hydroxypentyl)-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-6-N-(4-ethoxyphenyl)-3-(5-hydroxypentyl)-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 23981885) has the molecular formula C35H49BrN4O7 and a molecular weight of 717.70 g/mol. Its IUPAC name is (5R,6R,7S)-8-bromo-6-N-(4-ethoxyphenyl)-3-(5-hydroxypentyl)-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-6-N-(4-ethoxyphenyl)-3-(5-hydroxypentyl)-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: 23981885
• Molecular Formula: C35H49BrN4O7
• Molecular Weight: 717.70 g/mol
• Exact Mass: 716.28
• IUPAC Name: (5R,6R,7S)-8-bromo-6-N-(4-ethoxyphenyl)-3-(5-hydroxypentyl)-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(CCCCCO)C(=O)[C@@H]2[C@@H](C(=O)N(CC=C)c3ccc(OCC)cc3)[C@@H]3OC12CC3Br
• InChI: InChI=1S/C35H49BrN4O7/c1-4-14-38(18-17-37-19-22-45-23-20-37)34(44)31-35-24-27(36)30(47-35)28(29(35)33(43)40(31)16-8-7-9-21-41)32(42)39(15-5-2)25-10-12-26(13-11-25)46-6-3/h4-5,10-13,27-31,41H,1-2,6-9,14-24H2,3H3/t27?,28-,29+,30-,31?,35?/m1/s1
• InChIKey: WNUYBORUOKUWIG-BDJJDAOGSA-N
• XLogP: 2.86
• TPSA: 112.09 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 17
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	717.70
LogP ≤ 5	2.86
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

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-6-N-(4-ethoxyphenyl)-3-(5-hydroxypentyl)-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-6-N-(4-ethoxyphenyl)-3-(5-hydroxypentyl)-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 23981885) is (5R,6R,7S)-8-bromo-6-N-(4-ethoxyphenyl)-3-(5-hydroxypentyl)-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-6-N-(4-ethoxyphenyl)-3-(5-hydroxypentyl)-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-6-N-(4-ethoxyphenyl)-3-(5-hydroxypentyl)-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(CCCCCO)C(=O)[C@@H]2[C@@H](C(=O)N(CC=C)c3ccc(OCC)cc3)[C@@H]3OC12CC3Br.

What is the InChIKey of (5R,6R,7S)-8-bromo-6-N-(4-ethoxyphenyl)-3-(5-hydroxypentyl)-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 WNUYBORUOKUWIG-BDJJDAOGSA-N. The full InChI is InChI=1S/C35H49BrN4O7/c1-4-14-38(18-17-37-19-22-45-23-20-37)34(44)31-35-24-27(36)30(47-35)28(29(35)33(43)40(31)16-8-7-9-21-41)32(42)39(15-5-2)25-10-12-26(13-11-25)46-6-3/h4-5,10-13,27-31,41H,1-2,6-9,14-24H2,3H3/t27?,28-,29+,30-,31?,35?/m1/s1.

What are the key properties of (5R,6R,7S)-8-bromo-6-N-(4-ethoxyphenyl)-3-(5-hydroxypentyl)-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-6-N-(4-ethoxyphenyl)-3-(5-hydroxypentyl)-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 717.70 g/mol, XLogP of 2.86, 17 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (5R,6R,7S)-8-bromo-6-N-(4-ethoxyphenyl)-3-(5-hydroxypentyl)-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 23981885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).