ethyl (5R,6S,7R)-8-bromo-2-[[4-(diethylamino)phenyl]carbamoyl]-3-[(2R)-1-hydroxypropan-2-yl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate

C25H34BrN3O6 — CID 23922849

About ethyl (5R,6S,7R)-8-bromo-2-[[4-(diethylamino)phenyl]carbamoyl]-3-[(2R)-1-hydroxypropan-2-yl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate

ethyl (5R,6S,7R)-8-bromo-2-[[4-(diethylamino)phenyl]carbamoyl]-3-[(2R)-1-hydroxypropan-2-yl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate (PubChem CID 23922849) has the molecular formula C25H34BrN3O6 and a molecular weight of 552.47 g/mol. Its IUPAC name is ethyl (5R,6S,7R)-8-bromo-2-[[4-(diethylamino)phenyl]carbamoyl]-3-[(2R)-1-hydroxypropan-2-yl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate.

Molecular Properties

• Compound Name: ethyl (5R,6S,7R)-8-bromo-2-[[4-(diethylamino)phenyl]carbamoyl]-3-[(2R)-1-hydroxypropan-2-yl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
• PubChem CID: 23922849
• Molecular Formula: C25H34BrN3O6
• Molecular Weight: 552.47 g/mol
• Exact Mass: 551.16
• IUPAC Name: ethyl (5R,6S,7R)-8-bromo-2-[[4-(diethylamino)phenyl]carbamoyl]-3-[(2R)-1-hydroxypropan-2-yl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
• SMILES: CCOC(=O)[C@H]1[C@H]2C(=O)N([C@H](C)CO)C(C(=O)Nc3ccc(N(CC)CC)cc3)C23CC(Br)[C@@H]1O3
• InChI: InChI=1S/C25H34BrN3O6/c1-5-28(6-2)16-10-8-15(9-11-16)27-22(31)21-25-12-17(26)20(35-25)18(24(33)34-7-3)19(25)23(32)29(21)14(4)13-30/h8-11,14,17-21,30H,5-7,12-13H2,1-4H3,(H,27,31)/t14-,17?,18+,19+,20+,21?,25?/m1/s1
• InChIKey: DKGOMNQDXXFAOA-GKCVFTLLSA-N
• XLogP: 2.16
• TPSA: 108.41 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	552.47
LogP ≤ 5	2.16
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

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 ethyl (5R,6S,7R)-8-bromo-2-[[4-(diethylamino)phenyl]carbamoyl]-3-[(2R)-1-hydroxypropan-2-yl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate?

The IUPAC name of ethyl (5R,6S,7R)-8-bromo-2-[[4-(diethylamino)phenyl]carbamoyl]-3-[(2R)-1-hydroxypropan-2-yl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate (CID 23922849) is ethyl (5R,6S,7R)-8-bromo-2-[[4-(diethylamino)phenyl]carbamoyl]-3-[(2R)-1-hydroxypropan-2-yl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate.

What is the SMILES notation for ethyl (5R,6S,7R)-8-bromo-2-[[4-(diethylamino)phenyl]carbamoyl]-3-[(2R)-1-hydroxypropan-2-yl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate?

The canonical SMILES for ethyl (5R,6S,7R)-8-bromo-2-[[4-(diethylamino)phenyl]carbamoyl]-3-[(2R)-1-hydroxypropan-2-yl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate is CCOC(=O)[C@H]1[C@H]2C(=O)N([C@H](C)CO)C(C(=O)Nc3ccc(N(CC)CC)cc3)C23CC(Br)[C@@H]1O3.

What is the InChIKey of ethyl (5R,6S,7R)-8-bromo-2-[[4-(diethylamino)phenyl]carbamoyl]-3-[(2R)-1-hydroxypropan-2-yl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate?

The InChIKey is DKGOMNQDXXFAOA-GKCVFTLLSA-N. The full InChI is InChI=1S/C25H34BrN3O6/c1-5-28(6-2)16-10-8-15(9-11-16)27-22(31)21-25-12-17(26)20(35-25)18(24(33)34-7-3)19(25)23(32)29(21)14(4)13-30/h8-11,14,17-21,30H,5-7,12-13H2,1-4H3,(H,27,31)/t14-,17?,18+,19+,20+,21?,25?/m1/s1.

What are the key properties of ethyl (5R,6S,7R)-8-bromo-2-[[4-(diethylamino)phenyl]carbamoyl]-3-[(2R)-1-hydroxypropan-2-yl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate?

ethyl (5R,6S,7R)-8-bromo-2-[[4-(diethylamino)phenyl]carbamoyl]-3-[(2R)-1-hydroxypropan-2-yl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate has a molecular weight of 552.47 g/mol, XLogP of 2.16, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (5R,6S,7R)-8-bromo-2-[[4-(diethylamino)phenyl]carbamoyl]-3-[(2R)-1-hydroxypropan-2-yl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate is sourced from PubChem (CID 23922849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).