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

C30H40BrN3O6 — CID 23926071

About (5R,6R,7S)-8-bromo-2-N-butyl-6-N-(4-ethoxyphenyl)-3-(2-hydroxyethyl)-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-2-N-butyl-6-N-(4-ethoxyphenyl)-3-(2-hydroxyethyl)-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 23926071) has the molecular formula C30H40BrN3O6 and a molecular weight of 618.57 g/mol. Its IUPAC name is (5R,6R,7S)-8-bromo-2-N-butyl-6-N-(4-ethoxyphenyl)-3-(2-hydroxyethyl)-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-2-N-butyl-6-N-(4-ethoxyphenyl)-3-(2-hydroxyethyl)-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: 23926071
• Molecular Formula: C30H40BrN3O6
• Molecular Weight: 618.57 g/mol
• Exact Mass: 617.21
• IUPAC Name: (5R,6R,7S)-8-bromo-2-N-butyl-6-N-(4-ethoxyphenyl)-3-(2-hydroxyethyl)-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(CCCC)C(=O)C1N(CCO)C(=O)[C@@H]2[C@@H](C(=O)N(CC=C)c3ccc(OCC)cc3)[C@@H]3OC12CC3Br
• InChI: InChI=1S/C30H40BrN3O6/c1-5-9-16-32(14-6-2)29(38)26-30-19-22(31)25(40-30)23(24(30)28(37)34(26)17-18-35)27(36)33(15-7-3)20-10-12-21(13-11-20)39-8-4/h6-7,10-13,22-26,35H,2-3,5,8-9,14-19H2,1,4H3/t22?,23-,24+,25-,26?,30?/m1/s1
• InChIKey: LAJZEJKNTUORIW-KKDZCOMBSA-N
• XLogP: 3.16
• TPSA: 99.62 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 14
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	618.57
LogP ≤ 5	3.16
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

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-2-N-butyl-6-N-(4-ethoxyphenyl)-3-(2-hydroxyethyl)-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-2-N-butyl-6-N-(4-ethoxyphenyl)-3-(2-hydroxyethyl)-4-oxo-2-N,6-N-bis(prop-2-enyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide (CID 23926071) is (5R,6R,7S)-8-bromo-2-N-butyl-6-N-(4-ethoxyphenyl)-3-(2-hydroxyethyl)-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-2-N-butyl-6-N-(4-ethoxyphenyl)-3-(2-hydroxyethyl)-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-2-N-butyl-6-N-(4-ethoxyphenyl)-3-(2-hydroxyethyl)-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(CCCC)C(=O)C1N(CCO)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-2-N-butyl-6-N-(4-ethoxyphenyl)-3-(2-hydroxyethyl)-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 LAJZEJKNTUORIW-KKDZCOMBSA-N. The full InChI is InChI=1S/C30H40BrN3O6/c1-5-9-16-32(14-6-2)29(38)26-30-19-22(31)25(40-30)23(24(30)28(37)34(26)17-18-35)27(36)33(15-7-3)20-10-12-21(13-11-20)39-8-4/h6-7,10-13,22-26,35H,2-3,5,8-9,14-19H2,1,4H3/t22?,23-,24+,25-,26?,30?/m1/s1.

What are the key properties of (5R,6R,7S)-8-bromo-2-N-butyl-6-N-(4-ethoxyphenyl)-3-(2-hydroxyethyl)-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-2-N-butyl-6-N-(4-ethoxyphenyl)-3-(2-hydroxyethyl)-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 618.57 g/mol, XLogP of 3.16, 14 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (5R,6R,7S)-8-bromo-2-N-butyl-6-N-(4-ethoxyphenyl)-3-(2-hydroxyethyl)-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 23926071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).