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

C31H33N3O4S — CID 23897135

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

(5S,6R,7S)-3-(4-hydroxybutyl)-7-methyl-2-N-naphthalen-2-yl-4-oxo-6-N-phenyl-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide (PubChem CID 23897135) has the molecular formula C31H33N3O4S and a molecular weight of 543.69 g/mol. Its IUPAC name is (5S,6R,7S)-3-(4-hydroxybutyl)-7-methyl-2-N-naphthalen-2-yl-4-oxo-6-N-phenyl-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide.

Molecular Properties

• Compound Name: (5S,6R,7S)-3-(4-hydroxybutyl)-7-methyl-2-N-naphthalen-2-yl-4-oxo-6-N-phenyl-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
• PubChem CID: 23897135
• Molecular Formula: C31H33N3O4S
• Molecular Weight: 543.69 g/mol
• Exact Mass: 543.22
• IUPAC Name: (5S,6R,7S)-3-(4-hydroxybutyl)-7-methyl-2-N-naphthalen-2-yl-4-oxo-6-N-phenyl-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
• SMILES: C[C@@]12CCC3(S1)C(C(=O)Nc1ccc4ccccc4c1)N(CCCCO)C(=O)[C@@H]3[C@@H]2C(=O)Nc1ccccc1
• InChI: InChI=1S/C31H33N3O4S/c1-30-15-16-31(39-30)25(24(30)27(36)32-22-11-3-2-4-12-22)29(38)34(17-7-8-18-35)26(31)28(37)33-23-14-13-20-9-5-6-10-21(20)19-23/h2-6,9-14,19,24-26,35H,7-8,15-18H2,1H3,(H,32,36)(H,33,37)/t24-,25+,26?,30+,31?/m1/s1
• InChIKey: OCFPIJBVQOZZEJ-KFJQEDMNSA-N
• XLogP: 4.67
• TPSA: 98.74 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	543.69
LogP ≤ 5	4.67
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of (5S,6R,7S)-3-(4-hydroxybutyl)-7-methyl-2-N-naphthalen-2-yl-4-oxo-6-N-phenyl-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide (CID 23897135) is (5S,6R,7S)-3-(4-hydroxybutyl)-7-methyl-2-N-naphthalen-2-yl-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,6R,7S)-3-(4-hydroxybutyl)-7-methyl-2-N-naphthalen-2-yl-4-oxo-6-N-phenyl-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide?

The canonical SMILES for (5S,6R,7S)-3-(4-hydroxybutyl)-7-methyl-2-N-naphthalen-2-yl-4-oxo-6-N-phenyl-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide is C[C@@]12CCC3(S1)C(C(=O)Nc1ccc4ccccc4c1)N(CCCCO)C(=O)[C@@H]3[C@@H]2C(=O)Nc1ccccc1.

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

The InChIKey is OCFPIJBVQOZZEJ-KFJQEDMNSA-N. The full InChI is InChI=1S/C31H33N3O4S/c1-30-15-16-31(39-30)25(24(30)27(36)32-22-11-3-2-4-12-22)29(38)34(17-7-8-18-35)26(31)28(37)33-23-14-13-20-9-5-6-10-21(20)19-23/h2-6,9-14,19,24-26,35H,7-8,15-18H2,1H3,(H,32,36)(H,33,37)/t24-,25+,26?,30+,31?/m1/s1.

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

(5S,6R,7S)-3-(4-hydroxybutyl)-7-methyl-2-N-naphthalen-2-yl-4-oxo-6-N-phenyl-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide has a molecular weight of 543.69 g/mol, XLogP of 4.67, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (5S,6R,7S)-3-(4-hydroxybutyl)-7-methyl-2-N-naphthalen-2-yl-4-oxo-6-N-phenyl-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide is sourced from PubChem (CID 23897135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).