(5S,6S,7S)-8-bromo-3-(4-hydroxybutyl)-2-N-(2-morpholin-4-ylethyl)-4-oxo-6-N-propyl-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide

C23H37BrN4O5S — CID 23841701

About (5S,6S,7S)-8-bromo-3-(4-hydroxybutyl)-2-N-(2-morpholin-4-ylethyl)-4-oxo-6-N-propyl-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide

(5S,6S,7S)-8-bromo-3-(4-hydroxybutyl)-2-N-(2-morpholin-4-ylethyl)-4-oxo-6-N-propyl-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide (PubChem CID 23841701) has the molecular formula C23H37BrN4O5S and a molecular weight of 561.54 g/mol. Its IUPAC name is (5S,6S,7S)-8-bromo-3-(4-hydroxybutyl)-2-N-(2-morpholin-4-ylethyl)-4-oxo-6-N-propyl-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide.

Molecular Properties

• Compound Name: (5S,6S,7S)-8-bromo-3-(4-hydroxybutyl)-2-N-(2-morpholin-4-ylethyl)-4-oxo-6-N-propyl-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
• PubChem CID: 23841701
• Molecular Formula: C23H37BrN4O5S
• Molecular Weight: 561.54 g/mol
• Exact Mass: 560.17
• IUPAC Name: (5S,6S,7S)-8-bromo-3-(4-hydroxybutyl)-2-N-(2-morpholin-4-ylethyl)-4-oxo-6-N-propyl-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
• SMILES: CCCNC(=O)[C@H]1[C@@H]2SC3(CC2Br)C(C(=O)NCCN2CCOCC2)N(CCCCO)C(=O)[C@H]13
• InChI: InChI=1S/C23H37BrN4O5S/c1-2-5-25-20(30)16-17-22(32)28(7-3-4-11-29)19(23(17)14-15(24)18(16)34-23)21(31)26-6-8-27-9-12-33-13-10-27/h15-19,29H,2-14H2,1H3,(H,25,30)(H,26,31)/t15?,16-,17+,18-,19?,23?/m1/s1
• InChIKey: LHVMIMFEYRPVTJ-JRABERMGSA-N
• XLogP: 0.20
• TPSA: 111.21 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	561.54
LogP ≤ 5	0.20
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (5S,6S,7S)-8-bromo-3-(4-hydroxybutyl)-2-N-(2-morpholin-4-ylethyl)-4-oxo-6-N-propyl-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide?

The IUPAC name of (5S,6S,7S)-8-bromo-3-(4-hydroxybutyl)-2-N-(2-morpholin-4-ylethyl)-4-oxo-6-N-propyl-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide (CID 23841701) is (5S,6S,7S)-8-bromo-3-(4-hydroxybutyl)-2-N-(2-morpholin-4-ylethyl)-4-oxo-6-N-propyl-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide.

What is the SMILES notation for (5S,6S,7S)-8-bromo-3-(4-hydroxybutyl)-2-N-(2-morpholin-4-ylethyl)-4-oxo-6-N-propyl-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide?

The canonical SMILES for (5S,6S,7S)-8-bromo-3-(4-hydroxybutyl)-2-N-(2-morpholin-4-ylethyl)-4-oxo-6-N-propyl-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide is CCCNC(=O)[C@H]1[C@@H]2SC3(CC2Br)C(C(=O)NCCN2CCOCC2)N(CCCCO)C(=O)[C@H]13.

What is the InChIKey of (5S,6S,7S)-8-bromo-3-(4-hydroxybutyl)-2-N-(2-morpholin-4-ylethyl)-4-oxo-6-N-propyl-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide?

The InChIKey is LHVMIMFEYRPVTJ-JRABERMGSA-N. The full InChI is InChI=1S/C23H37BrN4O5S/c1-2-5-25-20(30)16-17-22(32)28(7-3-4-11-29)19(23(17)14-15(24)18(16)34-23)21(31)26-6-8-27-9-12-33-13-10-27/h15-19,29H,2-14H2,1H3,(H,25,30)(H,26,31)/t15?,16-,17+,18-,19?,23?/m1/s1.

What are the key properties of (5S,6S,7S)-8-bromo-3-(4-hydroxybutyl)-2-N-(2-morpholin-4-ylethyl)-4-oxo-6-N-propyl-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide?

(5S,6S,7S)-8-bromo-3-(4-hydroxybutyl)-2-N-(2-morpholin-4-ylethyl)-4-oxo-6-N-propyl-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide has a molecular weight of 561.54 g/mol, XLogP of 0.20, 11 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (5S,6S,7S)-8-bromo-3-(4-hydroxybutyl)-2-N-(2-morpholin-4-ylethyl)-4-oxo-6-N-propyl-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide is sourced from PubChem (CID 23841701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).