2-(6-azaspiro[2.5]octan-6-yl)-4-(2-hydroxyethylsulfanylamino)-N-(1-methyl-2-oxospiro[indole-3,4'-oxane]-5-yl)benzamide

C29H36N4O4S — CID 177197295

About 2-(6-azaspiro[2.5]octan-6-yl)-4-(2-hydroxyethylsulfanylamino)-N-(1-methyl-2-oxospiro[indole-3,4'-oxane]-5-yl)benzamide

2-(6-azaspiro[2.5]octan-6-yl)-4-(2-hydroxyethylsulfanylamino)-N-(1-methyl-2-oxospiro[indole-3,4'-oxane]-5-yl)benzamide (PubChem CID 177197295) has the molecular formula C29H36N4O4S and a molecular weight of 536.70 g/mol. Its IUPAC name is 2-(6-azaspiro[2.5]octan-6-yl)-4-(2-hydroxyethylsulfanylamino)-N-(1-methyl-2-oxospiro[indole-3,4'-oxane]-5-yl)benzamide.

Molecular Properties

• Compound Name: 2-(6-azaspiro[2.5]octan-6-yl)-4-(2-hydroxyethylsulfanylamino)-N-(1-methyl-2-oxospiro[indole-3,4'-oxane]-5-yl)benzamide
• PubChem CID: 177197295
• Molecular Formula: C29H36N4O4S
• Molecular Weight: 536.70 g/mol
• Exact Mass: 536.25
• IUPAC Name: 2-(6-azaspiro[2.5]octan-6-yl)-4-(2-hydroxyethylsulfanylamino)-N-(1-methyl-2-oxospiro[indole-3,4'-oxane]-5-yl)benzamide
• SMILES: CN1C(=O)C2(CCOCC2)c2cc(NC(=O)c3ccc(NSCCO)cc3N3CCC4(CC3)CC4)ccc21
• InChI: InChI=1S/C29H36N4O4S/c1-32-24-5-3-20(18-23(24)29(27(32)36)10-15-37-16-11-29)30-26(35)22-4-2-21(31-38-17-14-34)19-25(22)33-12-8-28(6-7-28)9-13-33/h2-5,18-19,31,34H,6-17H2,1H3,(H,30,35)
• InChIKey: RBBPGFHGYUDMNT-UHFFFAOYSA-N
• XLogP: 4.40
• TPSA: 94.14 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	536.70
LogP ≤ 5	4.40
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': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-(6-azaspiro[2.5]octan-6-yl)-4-(2-hydroxyethylsulfanylamino)-N-(1-methyl-2-oxospiro[indole-3,4'-oxane]-5-yl)benzamide?

The IUPAC name of 2-(6-azaspiro[2.5]octan-6-yl)-4-(2-hydroxyethylsulfanylamino)-N-(1-methyl-2-oxospiro[indole-3,4'-oxane]-5-yl)benzamide (CID 177197295) is 2-(6-azaspiro[2.5]octan-6-yl)-4-(2-hydroxyethylsulfanylamino)-N-(1-methyl-2-oxospiro[indole-3,4'-oxane]-5-yl)benzamide.

What is the SMILES notation for 2-(6-azaspiro[2.5]octan-6-yl)-4-(2-hydroxyethylsulfanylamino)-N-(1-methyl-2-oxospiro[indole-3,4'-oxane]-5-yl)benzamide?

The canonical SMILES for 2-(6-azaspiro[2.5]octan-6-yl)-4-(2-hydroxyethylsulfanylamino)-N-(1-methyl-2-oxospiro[indole-3,4'-oxane]-5-yl)benzamide is CN1C(=O)C2(CCOCC2)c2cc(NC(=O)c3ccc(NSCCO)cc3N3CCC4(CC3)CC4)ccc21.

What is the InChIKey of 2-(6-azaspiro[2.5]octan-6-yl)-4-(2-hydroxyethylsulfanylamino)-N-(1-methyl-2-oxospiro[indole-3,4'-oxane]-5-yl)benzamide?

The InChIKey is RBBPGFHGYUDMNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H36N4O4S/c1-32-24-5-3-20(18-23(24)29(27(32)36)10-15-37-16-11-29)30-26(35)22-4-2-21(31-38-17-14-34)19-25(22)33-12-8-28(6-7-28)9-13-33/h2-5,18-19,31,34H,6-17H2,1H3,(H,30,35).

What are the key properties of 2-(6-azaspiro[2.5]octan-6-yl)-4-(2-hydroxyethylsulfanylamino)-N-(1-methyl-2-oxospiro[indole-3,4'-oxane]-5-yl)benzamide?

2-(6-azaspiro[2.5]octan-6-yl)-4-(2-hydroxyethylsulfanylamino)-N-(1-methyl-2-oxospiro[indole-3,4'-oxane]-5-yl)benzamide has a molecular weight of 536.70 g/mol, XLogP of 4.40, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(6-azaspiro[2.5]octan-6-yl)-4-(2-hydroxyethylsulfanylamino)-N-(1-methyl-2-oxospiro[indole-3,4'-oxane]-5-yl)benzamide is sourced from PubChem (CID 177197295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).