(5R,6R,7S)-8-bromo-3-[(2R)-1-hydroxypropan-2-yl]-6-N-methyl-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

C30H34BrN3O5 — CID 23841902

About (5R,6R,7S)-8-bromo-3-[(2R)-1-hydroxypropan-2-yl]-6-N-methyl-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)-8-bromo-3-[(2R)-1-hydroxypropan-2-yl]-6-N-methyl-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 23841902) has the molecular formula C30H34BrN3O5 and a molecular weight of 596.52 g/mol. Its IUPAC name is (5R,6R,7S)-8-bromo-3-[(2R)-1-hydroxypropan-2-yl]-6-N-methyl-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)-8-bromo-3-[(2R)-1-hydroxypropan-2-yl]-6-N-methyl-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: 23841902
• Molecular Formula: C30H34BrN3O5
• Molecular Weight: 596.52 g/mol
• Exact Mass: 595.17
• IUPAC Name: (5R,6R,7S)-8-bromo-3-[(2R)-1-hydroxypropan-2-yl]-6-N-methyl-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(C)C(=O)[C@H]1[C@@H]2OC3(CC2Br)C(C(=O)N(CC=C)c2ccc4ccccc4c2)N([C@H](C)CO)C(=O)[C@H]13
• InChI: InChI=1S/C30H34BrN3O5/c1-5-13-32(4)27(36)23-24-28(37)34(18(3)17-35)26(30(24)16-22(31)25(23)39-30)29(38)33(14-6-2)21-12-11-19-9-7-8-10-20(19)15-21/h5-12,15,18,22-26,35H,1-2,13-14,16-17H2,3-4H3/t18-,22?,23-,24+,25-,26?,30?/m1/s1
• InChIKey: DPZSADZZZMMJKY-DQEKKACCSA-N
• XLogP: 3.13
• TPSA: 90.39 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	596.52
LogP ≤ 5	3.13
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)-8-bromo-3-[(2R)-1-hydroxypropan-2-yl]-6-N-methyl-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)-8-bromo-3-[(2R)-1-hydroxypropan-2-yl]-6-N-methyl-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 23841902) is (5R,6R,7S)-8-bromo-3-[(2R)-1-hydroxypropan-2-yl]-6-N-methyl-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)-8-bromo-3-[(2R)-1-hydroxypropan-2-yl]-6-N-methyl-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)-8-bromo-3-[(2R)-1-hydroxypropan-2-yl]-6-N-methyl-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(C)C(=O)[C@H]1[C@@H]2OC3(CC2Br)C(C(=O)N(CC=C)c2ccc4ccccc4c2)N([C@H](C)CO)C(=O)[C@H]13.

What is the InChIKey of (5R,6R,7S)-8-bromo-3-[(2R)-1-hydroxypropan-2-yl]-6-N-methyl-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 DPZSADZZZMMJKY-DQEKKACCSA-N. The full InChI is InChI=1S/C30H34BrN3O5/c1-5-13-32(4)27(36)23-24-28(37)34(18(3)17-35)26(30(24)16-22(31)25(23)39-30)29(38)33(14-6-2)21-12-11-19-9-7-8-10-20(19)15-21/h5-12,15,18,22-26,35H,1-2,13-14,16-17H2,3-4H3/t18-,22?,23-,24+,25-,26?,30?/m1/s1.

What are the key properties of (5R,6R,7S)-8-bromo-3-[(2R)-1-hydroxypropan-2-yl]-6-N-methyl-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)-8-bromo-3-[(2R)-1-hydroxypropan-2-yl]-6-N-methyl-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 596.52 g/mol, XLogP of 3.13, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (5R,6R,7S)-8-bromo-3-[(2R)-1-hydroxypropan-2-yl]-6-N-methyl-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 23841902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).