(5R,6R,7S)-8-bromo-6-N-(4-ethoxyphenyl)-3-[(2R)-1-hydroxypropan-2-yl]-2-N-(4-methoxyphenyl)-4-oxo-2-N,6-N-bis(prop-2-enyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide

C34H40BrN3O7 — CID 23813251

About (5R,6R,7S)-8-bromo-6-N-(4-ethoxyphenyl)-3-[(2R)-1-hydroxypropan-2-yl]-2-N-(4-methoxyphenyl)-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-[(2R)-1-hydroxypropan-2-yl]-2-N-(4-methoxyphenyl)-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 23813251) has the molecular formula C34H40BrN3O7 and a molecular weight of 682.61 g/mol. Its IUPAC name is (5R,6R,7S)-8-bromo-6-N-(4-ethoxyphenyl)-3-[(2R)-1-hydroxypropan-2-yl]-2-N-(4-methoxyphenyl)-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-[(2R)-1-hydroxypropan-2-yl]-2-N-(4-methoxyphenyl)-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: 23813251
• Molecular Formula: C34H40BrN3O7
• Molecular Weight: 682.61 g/mol
• Exact Mass: 681.20
• IUPAC Name: (5R,6R,7S)-8-bromo-6-N-(4-ethoxyphenyl)-3-[(2R)-1-hydroxypropan-2-yl]-2-N-(4-methoxyphenyl)-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(=O)C1N([C@H](C)CO)C(=O)[C@@H]2[C@@H](C(=O)N(CC=C)c3ccc(OCC)cc3)[C@@H]3OC12CC3Br)c1ccc(OC)cc1
• InChI: InChI=1S/C34H40BrN3O7/c1-6-17-36(22-11-15-25(16-12-22)44-8-3)31(40)27-28-32(41)38(21(4)20-39)30(34(28)19-26(35)29(27)45-34)33(42)37(18-7-2)23-9-13-24(43-5)14-10-23/h6-7,9-16,21,26-30,39H,1-2,8,17-20H2,3-5H3/t21-,26?,27-,28+,29-,30?,34?/m1/s1
• InChIKey: UUKYXUBKJNRMJX-PLVBDNSMSA-N
• XLogP: 3.96
• TPSA: 108.85 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	682.61
LogP ≤ 5	3.96
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'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-[(2R)-1-hydroxypropan-2-yl]-2-N-(4-methoxyphenyl)-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-[(2R)-1-hydroxypropan-2-yl]-2-N-(4-methoxyphenyl)-4-oxo-2-N,6-N-bis(prop-2-enyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide (CID 23813251) is (5R,6R,7S)-8-bromo-6-N-(4-ethoxyphenyl)-3-[(2R)-1-hydroxypropan-2-yl]-2-N-(4-methoxyphenyl)-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-[(2R)-1-hydroxypropan-2-yl]-2-N-(4-methoxyphenyl)-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-[(2R)-1-hydroxypropan-2-yl]-2-N-(4-methoxyphenyl)-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(=O)C1N([C@H](C)CO)C(=O)[C@@H]2[C@@H](C(=O)N(CC=C)c3ccc(OCC)cc3)[C@@H]3OC12CC3Br)c1ccc(OC)cc1.

What is the InChIKey of (5R,6R,7S)-8-bromo-6-N-(4-ethoxyphenyl)-3-[(2R)-1-hydroxypropan-2-yl]-2-N-(4-methoxyphenyl)-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 UUKYXUBKJNRMJX-PLVBDNSMSA-N. The full InChI is InChI=1S/C34H40BrN3O7/c1-6-17-36(22-11-15-25(16-12-22)44-8-3)31(40)27-28-32(41)38(21(4)20-39)30(34(28)19-26(35)29(27)45-34)33(42)37(18-7-2)23-9-13-24(43-5)14-10-23/h6-7,9-16,21,26-30,39H,1-2,8,17-20H2,3-5H3/t21-,26?,27-,28+,29-,30?,34?/m1/s1.

What are the key properties of (5R,6R,7S)-8-bromo-6-N-(4-ethoxyphenyl)-3-[(2R)-1-hydroxypropan-2-yl]-2-N-(4-methoxyphenyl)-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-[(2R)-1-hydroxypropan-2-yl]-2-N-(4-methoxyphenyl)-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 682.61 g/mol, XLogP of 3.96, 13 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-6-N-(4-ethoxyphenyl)-3-[(2R)-1-hydroxypropan-2-yl]-2-N-(4-methoxyphenyl)-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 23813251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).