3-[2-hydroxy-3-[[(3R)-8-[[1-methyl-6-(methylamino)-2,3-dihydropyrido[2,3-b][1,4]oxazin-7-yl]sulfonyl]-1-oxa-8-azaspiro[4.5]decan-3-yl]amino]propoxy]-N-methylbenzenesulfonamide

C27H40N6O8S2 — CID 138681046

About 3-[2-hydroxy-3-[[(3R)-8-[[1-methyl-6-(methylamino)-2,3-dihydropyrido[2,3-b][1,4]oxazin-7-yl]sulfonyl]-1-oxa-8-azaspiro[4.5]decan-3-yl]amino]propoxy]-N-methylbenzenesulfonamide

3-[2-hydroxy-3-[[(3R)-8-[[1-methyl-6-(methylamino)-2,3-dihydropyrido[2,3-b][1,4]oxazin-7-yl]sulfonyl]-1-oxa-8-azaspiro[4.5]decan-3-yl]amino]propoxy]-N-methylbenzenesulfonamide (PubChem CID 138681046) has the molecular formula C27H40N6O8S2 and a molecular weight of 640.79 g/mol. Its IUPAC name is 3-[2-hydroxy-3-[[(3R)-8-[[1-methyl-6-(methylamino)-2,3-dihydropyrido[2,3-b][1,4]oxazin-7-yl]sulfonyl]-1-oxa-8-azaspiro[4.5]decan-3-yl]amino]propoxy]-N-methylbenzenesulfonamide.

Molecular Properties

• Compound Name: 3-[2-hydroxy-3-[[(3R)-8-[[1-methyl-6-(methylamino)-2,3-dihydropyrido[2,3-b][1,4]oxazin-7-yl]sulfonyl]-1-oxa-8-azaspiro[4.5]decan-3-yl]amino]propoxy]-N-methylbenzenesulfonamide
• PubChem CID: 138681046
• Molecular Formula: C27H40N6O8S2
• Molecular Weight: 640.79 g/mol
• Exact Mass: 640.23
• IUPAC Name: 3-[2-hydroxy-3-[[(3R)-8-[[1-methyl-6-(methylamino)-2,3-dihydropyrido[2,3-b][1,4]oxazin-7-yl]sulfonyl]-1-oxa-8-azaspiro[4.5]decan-3-yl]amino]propoxy]-N-methylbenzenesulfonamide
• SMILES: CNc1nc2c(cc1S(=O)(=O)N1CCC3(CC1)C[C@@H](NCC(O)COc1cccc(S(=O)(=O)NC)c1)CO3)N(C)CCO2
• InChI: InChI=1S/C27H40N6O8S2/c1-28-25-24(14-23-26(31-25)39-12-11-32(23)3)43(37,38)33-9-7-27(8-10-33)15-19(17-41-27)30-16-20(34)18-40-21-5-4-6-22(13-21)42(35,36)29-2/h4-6,13-14,19-20,29-30,34H,7-12,15-18H2,1-3H3,(H,28,31)/t19-,20?/m1/s1
• InChIKey: XCJMDKYJIZIBES-FIWHBWSRSA-N
• XLogP: 0.20
• TPSA: 171.66 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 11
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	640.79
LogP ≤ 5	0.20
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of 3-[2-hydroxy-3-[[(3R)-8-[[1-methyl-6-(methylamino)-2,3-dihydropyrido[2,3-b][1,4]oxazin-7-yl]sulfonyl]-1-oxa-8-azaspiro[4.5]decan-3-yl]amino]propoxy]-N-methylbenzenesulfonamide?

The IUPAC name of 3-[2-hydroxy-3-[[(3R)-8-[[1-methyl-6-(methylamino)-2,3-dihydropyrido[2,3-b][1,4]oxazin-7-yl]sulfonyl]-1-oxa-8-azaspiro[4.5]decan-3-yl]amino]propoxy]-N-methylbenzenesulfonamide (CID 138681046) is 3-[2-hydroxy-3-[[(3R)-8-[[1-methyl-6-(methylamino)-2,3-dihydropyrido[2,3-b][1,4]oxazin-7-yl]sulfonyl]-1-oxa-8-azaspiro[4.5]decan-3-yl]amino]propoxy]-N-methylbenzenesulfonamide.

What is the SMILES notation for 3-[2-hydroxy-3-[[(3R)-8-[[1-methyl-6-(methylamino)-2,3-dihydropyrido[2,3-b][1,4]oxazin-7-yl]sulfonyl]-1-oxa-8-azaspiro[4.5]decan-3-yl]amino]propoxy]-N-methylbenzenesulfonamide?

The canonical SMILES for 3-[2-hydroxy-3-[[(3R)-8-[[1-methyl-6-(methylamino)-2,3-dihydropyrido[2,3-b][1,4]oxazin-7-yl]sulfonyl]-1-oxa-8-azaspiro[4.5]decan-3-yl]amino]propoxy]-N-methylbenzenesulfonamide is CNc1nc2c(cc1S(=O)(=O)N1CCC3(CC1)C[C@@H](NCC(O)COc1cccc(S(=O)(=O)NC)c1)CO3)N(C)CCO2.

What is the InChIKey of 3-[2-hydroxy-3-[[(3R)-8-[[1-methyl-6-(methylamino)-2,3-dihydropyrido[2,3-b][1,4]oxazin-7-yl]sulfonyl]-1-oxa-8-azaspiro[4.5]decan-3-yl]amino]propoxy]-N-methylbenzenesulfonamide?

The InChIKey is XCJMDKYJIZIBES-FIWHBWSRSA-N. The full InChI is InChI=1S/C27H40N6O8S2/c1-28-25-24(14-23-26(31-25)39-12-11-32(23)3)43(37,38)33-9-7-27(8-10-33)15-19(17-41-27)30-16-20(34)18-40-21-5-4-6-22(13-21)42(35,36)29-2/h4-6,13-14,19-20,29-30,34H,7-12,15-18H2,1-3H3,(H,28,31)/t19-,20?/m1/s1.

What are the key properties of 3-[2-hydroxy-3-[[(3R)-8-[[1-methyl-6-(methylamino)-2,3-dihydropyrido[2,3-b][1,4]oxazin-7-yl]sulfonyl]-1-oxa-8-azaspiro[4.5]decan-3-yl]amino]propoxy]-N-methylbenzenesulfonamide?

3-[2-hydroxy-3-[[(3R)-8-[[1-methyl-6-(methylamino)-2,3-dihydropyrido[2,3-b][1,4]oxazin-7-yl]sulfonyl]-1-oxa-8-azaspiro[4.5]decan-3-yl]amino]propoxy]-N-methylbenzenesulfonamide has a molecular weight of 640.79 g/mol, XLogP of 0.20, 11 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-hydroxy-3-[[(3R)-8-[[1-methyl-6-(methylamino)-2,3-dihydropyrido[2,3-b][1,4]oxazin-7-yl]sulfonyl]-1-oxa-8-azaspiro[4.5]decan-3-yl]amino]propoxy]-N-methylbenzenesulfonamide is sourced from PubChem (CID 138681046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).