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

C36H38BrN3O5 — CID 23784269

About (5R,6R,7S)-6-N-benzyl-8-bromo-3-(3-hydroxypropyl)-2-N-naphthalen-2-yl-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)-6-N-benzyl-8-bromo-3-(3-hydroxypropyl)-2-N-naphthalen-2-yl-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 23784269) has the molecular formula C36H38BrN3O5 and a molecular weight of 672.62 g/mol. Its IUPAC name is (5R,6R,7S)-6-N-benzyl-8-bromo-3-(3-hydroxypropyl)-2-N-naphthalen-2-yl-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)-6-N-benzyl-8-bromo-3-(3-hydroxypropyl)-2-N-naphthalen-2-yl-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: 23784269
• Molecular Formula: C36H38BrN3O5
• Molecular Weight: 672.62 g/mol
• Exact Mass: 671.20
• IUPAC Name: (5R,6R,7S)-6-N-benzyl-8-bromo-3-(3-hydroxypropyl)-2-N-naphthalen-2-yl-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(Cc1ccccc1)C(=O)[C@H]1[C@@H]2OC3(CC2Br)C(C(=O)N(CC=C)c2ccc4ccccc4c2)N(CCCO)C(=O)[C@H]13
• InChI: InChI=1S/C36H38BrN3O5/c1-3-17-38(23-24-11-6-5-7-12-24)33(42)29-30-34(43)40(19-10-20-41)32(36(30)22-28(37)31(29)45-36)35(44)39(18-4-2)27-16-15-25-13-8-9-14-26(25)21-27/h3-9,11-16,21,28-32,41H,1-2,10,17-20,22-23H2/t28?,29-,30+,31-,32?,36?/m1/s1
• InChIKey: YRKSTONMKNTSSU-BQLLGIJHSA-N
• XLogP: 4.70
• TPSA: 90.39 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 12
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	672.62
LogP ≤ 5	4.70
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

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)-6-N-benzyl-8-bromo-3-(3-hydroxypropyl)-2-N-naphthalen-2-yl-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)-6-N-benzyl-8-bromo-3-(3-hydroxypropyl)-2-N-naphthalen-2-yl-4-oxo-2-N,6-N-bis(prop-2-enyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide (CID 23784269) is (5R,6R,7S)-6-N-benzyl-8-bromo-3-(3-hydroxypropyl)-2-N-naphthalen-2-yl-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)-6-N-benzyl-8-bromo-3-(3-hydroxypropyl)-2-N-naphthalen-2-yl-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)-6-N-benzyl-8-bromo-3-(3-hydroxypropyl)-2-N-naphthalen-2-yl-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(Cc1ccccc1)C(=O)[C@H]1[C@@H]2OC3(CC2Br)C(C(=O)N(CC=C)c2ccc4ccccc4c2)N(CCCO)C(=O)[C@H]13.

What is the InChIKey of (5R,6R,7S)-6-N-benzyl-8-bromo-3-(3-hydroxypropyl)-2-N-naphthalen-2-yl-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 YRKSTONMKNTSSU-BQLLGIJHSA-N. The full InChI is InChI=1S/C36H38BrN3O5/c1-3-17-38(23-24-11-6-5-7-12-24)33(42)29-30-34(43)40(19-10-20-41)32(36(30)22-28(37)31(29)45-36)35(44)39(18-4-2)27-16-15-25-13-8-9-14-26(25)21-27/h3-9,11-16,21,28-32,41H,1-2,10,17-20,22-23H2/t28?,29-,30+,31-,32?,36?/m1/s1.

What are the key properties of (5R,6R,7S)-6-N-benzyl-8-bromo-3-(3-hydroxypropyl)-2-N-naphthalen-2-yl-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)-6-N-benzyl-8-bromo-3-(3-hydroxypropyl)-2-N-naphthalen-2-yl-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 672.62 g/mol, XLogP of 4.70, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (5R,6R,7S)-6-N-benzyl-8-bromo-3-(3-hydroxypropyl)-2-N-naphthalen-2-yl-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 23784269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).