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

About (5S,6S,7S)-8-bromo-3-(6-hydroxyhexyl)-2-N-(2-morpholin-4-ylethyl)-4-oxo-6-N-phenyl-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-phenyl-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide (PubChem CID 23841686) has the molecular formula C28H39BrN4O5S and a molecular weight of 623.61 g/mol. Its IUPAC name is (5S,6S,7S)-8-bromo-3-(6-hydroxyhexyl)-2-N-(2-morpholin-4-ylethyl)-4-oxo-6-N-phenyl-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-phenyl-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
PubChem CID	23841686
Molecular Formula	C28H39BrN4O5S
Molecular Weight	623.61 g/mol
Exact Mass	622.18
IUPAC Name	(5S,6S,7S)-8-bromo-3-(6-hydroxyhexyl)-2-N-(2-morpholin-4-ylethyl)-4-oxo-6-N-phenyl-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
SMILES	O=C(NCCN1CCOCC1)C1N(CCCCCCO)C(=O)[C@@H]2[C@@H](C(=O)Nc3ccccc3)[C@@H]3SC12CC3Br
InChI	InChI=1S/C28H39BrN4O5S/c29-20-18-28-22(21(23(20)39-28)25(35)31-19-8-4-3-5-9-19)27(37)33(11-6-1-2-7-15-34)24(28)26(36)30-10-12-32-13-16-38-17-14-32/h3-5,8-9,20-24,34H,1-2,6-7,10-18H2,(H,30,36)(H,31,35)/t20?,21-,22+,23-,24?,28?/m1/s1
InChIKey	NQQAKFSBPUQSBY-MKDXIPDRSA-N
XLogP	2.09
TPSA	111.21 Å²
H-Bond Donors	3
H-Bond Acceptors	7
Rotatable Bonds	12
Heavy Atoms	39
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	623.61
LogP ≤ 5	2.09
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'}

Related Compounds

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-phenyl-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-phenyl-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide (CID 23841686) is (5S,6S,7S)-8-bromo-3-(6-hydroxyhexyl)-2-N-(2-morpholin-4-ylethyl)-4-oxo-6-N-phenyl-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-phenyl-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-phenyl-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide is O=C(NCCN1CCOCC1)C1N(CCCCCCO)C(=O)[C@@H]2[C@@H](C(=O)Nc3ccccc3)[C@@H]3SC12CC3Br.

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

The InChIKey is NQQAKFSBPUQSBY-MKDXIPDRSA-N. The full InChI is InChI=1S/C28H39BrN4O5S/c29-20-18-28-22(21(23(20)39-28)25(35)31-19-8-4-3-5-9-19)27(37)33(11-6-1-2-7-15-34)24(28)26(36)30-10-12-32-13-16-38-17-14-32/h3-5,8-9,20-24,34H,1-2,6-7,10-18H2,(H,30,36)(H,31,35)/t20?,21-,22+,23-,24?,28?/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-phenyl-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-phenyl-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide has a molecular weight of 623.61 g/mol, XLogP of 2.09, 12 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-phenyl-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide is sourced from PubChem (CID 23841686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).