(5S,6R,7S)-2-N-[4-(diethylamino)phenyl]-3-(4-hydroxybutyl)-6-N,7-dimethyl-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide

C26H38N4O4S — CID 23925148

About (5S,6R,7S)-2-N-[4-(diethylamino)phenyl]-3-(4-hydroxybutyl)-6-N,7-dimethyl-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide

(5S,6R,7S)-2-N-[4-(diethylamino)phenyl]-3-(4-hydroxybutyl)-6-N,7-dimethyl-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide (PubChem CID 23925148) has the molecular formula C26H38N4O4S and a molecular weight of 502.68 g/mol. Its IUPAC name is (5S,6R,7S)-2-N-[4-(diethylamino)phenyl]-3-(4-hydroxybutyl)-6-N,7-dimethyl-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide.

Molecular Properties

• Compound Name: (5S,6R,7S)-2-N-[4-(diethylamino)phenyl]-3-(4-hydroxybutyl)-6-N,7-dimethyl-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
• PubChem CID: 23925148
• Molecular Formula: C26H38N4O4S
• Molecular Weight: 502.68 g/mol
• Exact Mass: 502.26
• IUPAC Name: (5S,6R,7S)-2-N-[4-(diethylamino)phenyl]-3-(4-hydroxybutyl)-6-N,7-dimethyl-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
• SMILES: CCN(CC)c1ccc(NC(=O)C2N(CCCCO)C(=O)[C@@H]3[C@H](C(=O)NC)[C@]4(C)CCC23S4)cc1
• InChI: InChI=1S/C26H38N4O4S/c1-5-29(6-2)18-11-9-17(10-12-18)28-23(33)21-26-14-13-25(3,35-26)19(22(32)27-4)20(26)24(34)30(21)15-7-8-16-31/h9-12,19-21,31H,5-8,13-16H2,1-4H3,(H,27,32)(H,28,33)/t19-,20+,21?,25+,26?/m1/s1
• InChIKey: OWRMFHCBDHQSRC-FQKPGTOISA-N
• XLogP: 2.47
• TPSA: 101.98 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	502.68
LogP ≤ 5	2.47
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (5S,6R,7S)-2-N-[4-(diethylamino)phenyl]-3-(4-hydroxybutyl)-6-N,7-dimethyl-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide?

The IUPAC name of (5S,6R,7S)-2-N-[4-(diethylamino)phenyl]-3-(4-hydroxybutyl)-6-N,7-dimethyl-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide (CID 23925148) is (5S,6R,7S)-2-N-[4-(diethylamino)phenyl]-3-(4-hydroxybutyl)-6-N,7-dimethyl-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide.

What is the SMILES notation for (5S,6R,7S)-2-N-[4-(diethylamino)phenyl]-3-(4-hydroxybutyl)-6-N,7-dimethyl-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide?

The canonical SMILES for (5S,6R,7S)-2-N-[4-(diethylamino)phenyl]-3-(4-hydroxybutyl)-6-N,7-dimethyl-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide is CCN(CC)c1ccc(NC(=O)C2N(CCCCO)C(=O)[C@@H]3[C@H](C(=O)NC)[C@]4(C)CCC23S4)cc1.

What is the InChIKey of (5S,6R,7S)-2-N-[4-(diethylamino)phenyl]-3-(4-hydroxybutyl)-6-N,7-dimethyl-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide?

The InChIKey is OWRMFHCBDHQSRC-FQKPGTOISA-N. The full InChI is InChI=1S/C26H38N4O4S/c1-5-29(6-2)18-11-9-17(10-12-18)28-23(33)21-26-14-13-25(3,35-26)19(22(32)27-4)20(26)24(34)30(21)15-7-8-16-31/h9-12,19-21,31H,5-8,13-16H2,1-4H3,(H,27,32)(H,28,33)/t19-,20+,21?,25+,26?/m1/s1.

What are the key properties of (5S,6R,7S)-2-N-[4-(diethylamino)phenyl]-3-(4-hydroxybutyl)-6-N,7-dimethyl-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide?

(5S,6R,7S)-2-N-[4-(diethylamino)phenyl]-3-(4-hydroxybutyl)-6-N,7-dimethyl-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide has a molecular weight of 502.68 g/mol, XLogP of 2.47, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (5S,6R,7S)-2-N-[4-(diethylamino)phenyl]-3-(4-hydroxybutyl)-6-N,7-dimethyl-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide is sourced from PubChem (CID 23925148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).