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

C25H41BrN4O5S — CID 23953718

About (5S,6S,7S)-8-bromo-3-(6-hydroxyhexyl)-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-(6-hydroxyhexyl)-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 23953718) has the molecular formula C25H41BrN4O5S and a molecular weight of 589.60 g/mol. Its IUPAC name is (5S,6S,7S)-8-bromo-3-(6-hydroxyhexyl)-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-(6-hydroxyhexyl)-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: 23953718
• Molecular Formula: C25H41BrN4O5S
• Molecular Weight: 589.60 g/mol
• Exact Mass: 588.20
• IUPAC Name: (5S,6S,7S)-8-bromo-3-(6-hydroxyhexyl)-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(CCCCCCO)C(=O)[C@H]13
• InChI: InChI=1S/C25H41BrN4O5S/c1-2-7-27-22(32)18-19-24(34)30(9-5-3-4-6-13-31)21(25(19)16-17(26)20(18)36-25)23(33)28-8-10-29-11-14-35-15-12-29/h17-21,31H,2-16H2,1H3,(H,27,32)(H,28,33)/t17?,18-,19+,20-,21?,25?/m1/s1
• InChIKey: FQBQCCUWHOPZAM-WTZUUXSFSA-N
• XLogP: 0.98
• TPSA: 111.21 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	589.60
LogP ≤ 5	0.98
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-(6-hydroxyhexyl)-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-(6-hydroxyhexyl)-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 23953718) is (5S,6S,7S)-8-bromo-3-(6-hydroxyhexyl)-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-(6-hydroxyhexyl)-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-(6-hydroxyhexyl)-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(CCCCCCO)C(=O)[C@H]13.

What is the InChIKey of (5S,6S,7S)-8-bromo-3-(6-hydroxyhexyl)-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 FQBQCCUWHOPZAM-WTZUUXSFSA-N. The full InChI is InChI=1S/C25H41BrN4O5S/c1-2-7-27-22(32)18-19-24(34)30(9-5-3-4-6-13-31)21(25(19)16-17(26)20(18)36-25)23(33)28-8-10-29-11-14-35-15-12-29/h17-21,31H,2-16H2,1H3,(H,27,32)(H,28,33)/t17?,18-,19+,20-,21?,25?/m1/s1.

What are the key properties of (5S,6S,7S)-8-bromo-3-(6-hydroxyhexyl)-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-(6-hydroxyhexyl)-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 589.60 g/mol, XLogP of 0.98, 13 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-(6-hydroxyhexyl)-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 23953718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).