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

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

(5S,6S,7R)-3-(6-hydroxyhexyl)-6-N-methyl-2-N-(2-morpholin-4-ylethyl)-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide (PubChem CID 25080640) has the molecular formula C23H38N4O5S and a molecular weight of 482.65 g/mol. Its IUPAC name is (5S,6S,7R)-3-(6-hydroxyhexyl)-6-N-methyl-2-N-(2-morpholin-4-ylethyl)-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide.

Molecular Properties

Compound Name	(5S,6S,7R)-3-(6-hydroxyhexyl)-6-N-methyl-2-N-(2-morpholin-4-ylethyl)-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
PubChem CID	25080640
Molecular Formula	C23H38N4O5S
Molecular Weight	482.65 g/mol
Exact Mass	482.26
IUPAC Name	(5S,6S,7R)-3-(6-hydroxyhexyl)-6-N-methyl-2-N-(2-morpholin-4-ylethyl)-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
SMILES	CNC(=O)[C@@H]1[C@H]2C(=O)N(CCCCCCO)C(C(=O)NCCN3CCOCC3)C23CC[C@H]1S3
InChI	InChI=1S/C23H38N4O5S/c1-24-20(29)17-16-6-7-23(33-16)18(17)22(31)27(9-4-2-3-5-13-28)19(23)21(30)25-8-10-26-11-14-32-15-12-26/h16-19,28H,2-15H2,1H3,(H,24,29)(H,25,30)/t16-,17+,18+,19?,23?/m1/s1
InChIKey	LAGLNDHPPNVYPX-CPXBHOONSA-N
XLogP	-0.18
TPSA	111.21 Å²
H-Bond Donors	3
H-Bond Acceptors	7
Rotatable Bonds	11
Heavy Atoms	33
Complexity	—

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	482.65
LogP ≤ 5	-0.18
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

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

The IUPAC name of (5S,6S,7R)-3-(6-hydroxyhexyl)-6-N-methyl-2-N-(2-morpholin-4-ylethyl)-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide (CID 25080640) is (5S,6S,7R)-3-(6-hydroxyhexyl)-6-N-methyl-2-N-(2-morpholin-4-ylethyl)-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide.

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

The canonical SMILES for (5S,6S,7R)-3-(6-hydroxyhexyl)-6-N-methyl-2-N-(2-morpholin-4-ylethyl)-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide is CNC(=O)[C@@H]1[C@H]2C(=O)N(CCCCCCO)C(C(=O)NCCN3CCOCC3)C23CC[C@H]1S3.

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

The InChIKey is LAGLNDHPPNVYPX-CPXBHOONSA-N. The full InChI is InChI=1S/C23H38N4O5S/c1-24-20(29)17-16-6-7-23(33-16)18(17)22(31)27(9-4-2-3-5-13-28)19(23)21(30)25-8-10-26-11-14-32-15-12-26/h16-19,28H,2-15H2,1H3,(H,24,29)(H,25,30)/t16-,17+,18+,19?,23?/m1/s1.

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

(5S,6S,7R)-3-(6-hydroxyhexyl)-6-N-methyl-2-N-(2-morpholin-4-ylethyl)-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide has a molecular weight of 482.65 g/mol, XLogP of -0.18, 11 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (5S,6S,7R)-3-(6-hydroxyhexyl)-6-N-methyl-2-N-(2-morpholin-4-ylethyl)-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide is sourced from PubChem (CID 25080640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).