2-(6-azaspiro[2.5]octan-6-yl)-N-[1-(azepan-1-yl)-2-oxo-3-pyridinyl]-4-(2-hydroxyethylsulfonylamino)benzamide

C27H37N5O5S — CID 170791568

About 2-(6-azaspiro[2.5]octan-6-yl)-N-[1-(azepan-1-yl)-2-oxo-3-pyridinyl]-4-(2-hydroxyethylsulfonylamino)benzamide

2-(6-azaspiro[2.5]octan-6-yl)-N-[1-(azepan-1-yl)-2-oxo-3-pyridinyl]-4-(2-hydroxyethylsulfonylamino)benzamide (PubChem CID 170791568) has the molecular formula C27H37N5O5S and a molecular weight of 543.69 g/mol. Its IUPAC name is 2-(6-azaspiro[2.5]octan-6-yl)-N-[1-(azepan-1-yl)-2-oxo-3-pyridinyl]-4-(2-hydroxyethylsulfonylamino)benzamide.

Molecular Properties

• Compound Name: 2-(6-azaspiro[2.5]octan-6-yl)-N-[1-(azepan-1-yl)-2-oxo-3-pyridinyl]-4-(2-hydroxyethylsulfonylamino)benzamide
• PubChem CID: 170791568
• Molecular Formula: C27H37N5O5S
• Molecular Weight: 543.69 g/mol
• Exact Mass: 543.25
• IUPAC Name: 2-(6-azaspiro[2.5]octan-6-yl)-N-[1-(azepan-1-yl)-2-oxo-3-pyridinyl]-4-(2-hydroxyethylsulfonylamino)benzamide
• SMILES: O=C(Nc1cccn(N2CCCCCC2)c1=O)c1ccc(NS(=O)(=O)CCO)cc1N1CCC2(CC1)CC2
• InChI: InChI=1S/C27H37N5O5S/c33-18-19-38(36,37)29-21-7-8-22(24(20-21)30-16-11-27(9-10-27)12-17-30)25(34)28-23-6-5-15-32(26(23)35)31-13-3-1-2-4-14-31/h5-8,15,20,29,33H,1-4,9-14,16-19H2,(H,28,34)
• InChIKey: BLFJFVZZXJREKV-UHFFFAOYSA-N
• XLogP: 2.73
• TPSA: 123.98 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	543.69
LogP ≤ 5	2.73
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-(6-azaspiro[2.5]octan-6-yl)-N-[1-(azepan-1-yl)-2-oxo-3-pyridinyl]-4-(2-hydroxyethylsulfonylamino)benzamide?

The IUPAC name of 2-(6-azaspiro[2.5]octan-6-yl)-N-[1-(azepan-1-yl)-2-oxo-3-pyridinyl]-4-(2-hydroxyethylsulfonylamino)benzamide (CID 170791568) is 2-(6-azaspiro[2.5]octan-6-yl)-N-[1-(azepan-1-yl)-2-oxo-3-pyridinyl]-4-(2-hydroxyethylsulfonylamino)benzamide.

What is the SMILES notation for 2-(6-azaspiro[2.5]octan-6-yl)-N-[1-(azepan-1-yl)-2-oxo-3-pyridinyl]-4-(2-hydroxyethylsulfonylamino)benzamide?

The canonical SMILES for 2-(6-azaspiro[2.5]octan-6-yl)-N-[1-(azepan-1-yl)-2-oxo-3-pyridinyl]-4-(2-hydroxyethylsulfonylamino)benzamide is O=C(Nc1cccn(N2CCCCCC2)c1=O)c1ccc(NS(=O)(=O)CCO)cc1N1CCC2(CC1)CC2.

What is the InChIKey of 2-(6-azaspiro[2.5]octan-6-yl)-N-[1-(azepan-1-yl)-2-oxo-3-pyridinyl]-4-(2-hydroxyethylsulfonylamino)benzamide?

The InChIKey is BLFJFVZZXJREKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H37N5O5S/c33-18-19-38(36,37)29-21-7-8-22(24(20-21)30-16-11-27(9-10-27)12-17-30)25(34)28-23-6-5-15-32(26(23)35)31-13-3-1-2-4-14-31/h5-8,15,20,29,33H,1-4,9-14,16-19H2,(H,28,34).

What are the key properties of 2-(6-azaspiro[2.5]octan-6-yl)-N-[1-(azepan-1-yl)-2-oxo-3-pyridinyl]-4-(2-hydroxyethylsulfonylamino)benzamide?

2-(6-azaspiro[2.5]octan-6-yl)-N-[1-(azepan-1-yl)-2-oxo-3-pyridinyl]-4-(2-hydroxyethylsulfonylamino)benzamide has a molecular weight of 543.69 g/mol, XLogP of 2.73, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(6-azaspiro[2.5]octan-6-yl)-N-[1-(azepan-1-yl)-2-oxo-3-pyridinyl]-4-(2-hydroxyethylsulfonylamino)benzamide is sourced from PubChem (CID 170791568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).