(5R,6R,7S)-8-bromo-2-N-[4-(diethylamino)phenyl]-3-[(2R)-1-hydroxy-4-methylpentan-2-yl]-4-oxo-6-N-propyl-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide

C29H43BrN4O5 — CID 23754971

About (5R,6R,7S)-8-bromo-2-N-[4-(diethylamino)phenyl]-3-[(2R)-1-hydroxy-4-methylpentan-2-yl]-4-oxo-6-N-propyl-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide

(5R,6R,7S)-8-bromo-2-N-[4-(diethylamino)phenyl]-3-[(2R)-1-hydroxy-4-methylpentan-2-yl]-4-oxo-6-N-propyl-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide (PubChem CID 23754971) has the molecular formula C29H43BrN4O5 and a molecular weight of 607.59 g/mol. Its IUPAC name is (5R,6R,7S)-8-bromo-2-N-[4-(diethylamino)phenyl]-3-[(2R)-1-hydroxy-4-methylpentan-2-yl]-4-oxo-6-N-propyl-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide.

Molecular Properties

• Compound Name: (5R,6R,7S)-8-bromo-2-N-[4-(diethylamino)phenyl]-3-[(2R)-1-hydroxy-4-methylpentan-2-yl]-4-oxo-6-N-propyl-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
• PubChem CID: 23754971
• Molecular Formula: C29H43BrN4O5
• Molecular Weight: 607.59 g/mol
• Exact Mass: 606.24
• IUPAC Name: (5R,6R,7S)-8-bromo-2-N-[4-(diethylamino)phenyl]-3-[(2R)-1-hydroxy-4-methylpentan-2-yl]-4-oxo-6-N-propyl-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
• SMILES: CCCNC(=O)[C@H]1[C@@H]2OC3(CC2Br)C(C(=O)Nc2ccc(N(CC)CC)cc2)N([C@@H](CO)CC(C)C)C(=O)[C@H]13
• InChI: InChI=1S/C29H43BrN4O5/c1-6-13-31-26(36)22-23-28(38)34(20(16-35)14-17(4)5)25(29(23)15-21(30)24(22)39-29)27(37)32-18-9-11-19(12-10-18)33(7-2)8-3/h9-12,17,20-25,35H,6-8,13-16H2,1-5H3,(H,31,36)(H,32,37)/t20-,21?,22-,23+,24-,25?,29?/m1/s1
• InChIKey: YZBGTUKGCSMWCP-XBVHXQRKSA-N
• XLogP: 3.15
• TPSA: 111.21 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	607.59
LogP ≤ 5	3.15
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (5R,6R,7S)-8-bromo-2-N-[4-(diethylamino)phenyl]-3-[(2R)-1-hydroxy-4-methylpentan-2-yl]-4-oxo-6-N-propyl-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide?

The IUPAC name of (5R,6R,7S)-8-bromo-2-N-[4-(diethylamino)phenyl]-3-[(2R)-1-hydroxy-4-methylpentan-2-yl]-4-oxo-6-N-propyl-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide (CID 23754971) is (5R,6R,7S)-8-bromo-2-N-[4-(diethylamino)phenyl]-3-[(2R)-1-hydroxy-4-methylpentan-2-yl]-4-oxo-6-N-propyl-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-[4-(diethylamino)phenyl]-3-[(2R)-1-hydroxy-4-methylpentan-2-yl]-4-oxo-6-N-propyl-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide?

The canonical SMILES for (5R,6R,7S)-8-bromo-2-N-[4-(diethylamino)phenyl]-3-[(2R)-1-hydroxy-4-methylpentan-2-yl]-4-oxo-6-N-propyl-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide is CCCNC(=O)[C@H]1[C@@H]2OC3(CC2Br)C(C(=O)Nc2ccc(N(CC)CC)cc2)N([C@@H](CO)CC(C)C)C(=O)[C@H]13.

What is the InChIKey of (5R,6R,7S)-8-bromo-2-N-[4-(diethylamino)phenyl]-3-[(2R)-1-hydroxy-4-methylpentan-2-yl]-4-oxo-6-N-propyl-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide?

The InChIKey is YZBGTUKGCSMWCP-XBVHXQRKSA-N. The full InChI is InChI=1S/C29H43BrN4O5/c1-6-13-31-26(36)22-23-28(38)34(20(16-35)14-17(4)5)25(29(23)15-21(30)24(22)39-29)27(37)32-18-9-11-19(12-10-18)33(7-2)8-3/h9-12,17,20-25,35H,6-8,13-16H2,1-5H3,(H,31,36)(H,32,37)/t20-,21?,22-,23+,24-,25?,29?/m1/s1.

What are the key properties of (5R,6R,7S)-8-bromo-2-N-[4-(diethylamino)phenyl]-3-[(2R)-1-hydroxy-4-methylpentan-2-yl]-4-oxo-6-N-propyl-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide?

(5R,6R,7S)-8-bromo-2-N-[4-(diethylamino)phenyl]-3-[(2R)-1-hydroxy-4-methylpentan-2-yl]-4-oxo-6-N-propyl-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide has a molecular weight of 607.59 g/mol, XLogP of 3.15, 12 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (5R,6R,7S)-8-bromo-2-N-[4-(diethylamino)phenyl]-3-[(2R)-1-hydroxy-4-methylpentan-2-yl]-4-oxo-6-N-propyl-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide is sourced from PubChem (CID 23754971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).