N-[(6aR)-6,6a,7,8,9,10-hexahydropyrido[2,1-c][1,4]benzoxazin-4-yl]-2-(6-azaspiro[2.5]octan-6-yl)-4-(2-hydroxyethylsulfonylamino)benzamide

C28H36N4O5S — CID 177197204

About N-[(6aR)-6,6a,7,8,9,10-hexahydropyrido[2,1-c][1,4]benzoxazin-4-yl]-2-(6-azaspiro[2.5]octan-6-yl)-4-(2-hydroxyethylsulfonylamino)benzamide

N-[(6aR)-6,6a,7,8,9,10-hexahydropyrido[2,1-c][1,4]benzoxazin-4-yl]-2-(6-azaspiro[2.5]octan-6-yl)-4-(2-hydroxyethylsulfonylamino)benzamide (PubChem CID 177197204) has the molecular formula C28H36N4O5S and a molecular weight of 540.69 g/mol. Its IUPAC name is N-[(6aR)-6,6a,7,8,9,10-hexahydropyrido[2,1-c][1,4]benzoxazin-4-yl]-2-(6-azaspiro[2.5]octan-6-yl)-4-(2-hydroxyethylsulfonylamino)benzamide.

Molecular Properties

• Compound Name: N-[(6aR)-6,6a,7,8,9,10-hexahydropyrido[2,1-c][1,4]benzoxazin-4-yl]-2-(6-azaspiro[2.5]octan-6-yl)-4-(2-hydroxyethylsulfonylamino)benzamide
• PubChem CID: 177197204
• Molecular Formula: C28H36N4O5S
• Molecular Weight: 540.69 g/mol
• Exact Mass: 540.24
• IUPAC Name: N-[(6aR)-6,6a,7,8,9,10-hexahydropyrido[2,1-c][1,4]benzoxazin-4-yl]-2-(6-azaspiro[2.5]octan-6-yl)-4-(2-hydroxyethylsulfonylamino)benzamide
• SMILES: O=C(Nc1cccc2c1OC[C@H]1CCCCN21)c1ccc(NS(=O)(=O)CCO)cc1N1CCC2(CC1)CC2
• InChI: InChI=1S/C28H36N4O5S/c33-16-17-38(35,36)30-20-7-8-22(25(18-20)31-14-11-28(9-10-28)12-15-31)27(34)29-23-5-3-6-24-26(23)37-19-21-4-1-2-13-32(21)24/h3,5-8,18,21,30,33H,1-2,4,9-17,19H2,(H,29,34)/t21-/m1/s1
• InChIKey: RREDBHCSWIETLE-OAQYLSRUSA-N
• XLogP: 3.80
• TPSA: 111.21 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	540.69
LogP ≤ 5	3.80
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[(6aR)-6,6a,7,8,9,10-hexahydropyrido[2,1-c][1,4]benzoxazin-4-yl]-2-(6-azaspiro[2.5]octan-6-yl)-4-(2-hydroxyethylsulfonylamino)benzamide?

The IUPAC name of N-[(6aR)-6,6a,7,8,9,10-hexahydropyrido[2,1-c][1,4]benzoxazin-4-yl]-2-(6-azaspiro[2.5]octan-6-yl)-4-(2-hydroxyethylsulfonylamino)benzamide (CID 177197204) is N-[(6aR)-6,6a,7,8,9,10-hexahydropyrido[2,1-c][1,4]benzoxazin-4-yl]-2-(6-azaspiro[2.5]octan-6-yl)-4-(2-hydroxyethylsulfonylamino)benzamide.

What is the SMILES notation for N-[(6aR)-6,6a,7,8,9,10-hexahydropyrido[2,1-c][1,4]benzoxazin-4-yl]-2-(6-azaspiro[2.5]octan-6-yl)-4-(2-hydroxyethylsulfonylamino)benzamide?

The canonical SMILES for N-[(6aR)-6,6a,7,8,9,10-hexahydropyrido[2,1-c][1,4]benzoxazin-4-yl]-2-(6-azaspiro[2.5]octan-6-yl)-4-(2-hydroxyethylsulfonylamino)benzamide is O=C(Nc1cccc2c1OC[C@H]1CCCCN21)c1ccc(NS(=O)(=O)CCO)cc1N1CCC2(CC1)CC2.

What is the InChIKey of N-[(6aR)-6,6a,7,8,9,10-hexahydropyrido[2,1-c][1,4]benzoxazin-4-yl]-2-(6-azaspiro[2.5]octan-6-yl)-4-(2-hydroxyethylsulfonylamino)benzamide?

The InChIKey is RREDBHCSWIETLE-OAQYLSRUSA-N. The full InChI is InChI=1S/C28H36N4O5S/c33-16-17-38(35,36)30-20-7-8-22(25(18-20)31-14-11-28(9-10-28)12-15-31)27(34)29-23-5-3-6-24-26(23)37-19-21-4-1-2-13-32(21)24/h3,5-8,18,21,30,33H,1-2,4,9-17,19H2,(H,29,34)/t21-/m1/s1.

What are the key properties of N-[(6aR)-6,6a,7,8,9,10-hexahydropyrido[2,1-c][1,4]benzoxazin-4-yl]-2-(6-azaspiro[2.5]octan-6-yl)-4-(2-hydroxyethylsulfonylamino)benzamide?

N-[(6aR)-6,6a,7,8,9,10-hexahydropyrido[2,1-c][1,4]benzoxazin-4-yl]-2-(6-azaspiro[2.5]octan-6-yl)-4-(2-hydroxyethylsulfonylamino)benzamide has a molecular weight of 540.69 g/mol, XLogP of 3.80, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(6aR)-6,6a,7,8,9,10-hexahydropyrido[2,1-c][1,4]benzoxazin-4-yl]-2-(6-azaspiro[2.5]octan-6-yl)-4-(2-hydroxyethylsulfonylamino)benzamide is sourced from PubChem (CID 177197204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).