(2S)-1-(3-cyclopropylsulfonylphenoxy)-4-[(3R)-8-[(1-methyl-2,3-dihydropyrido[2,3-b][1,4]oxazin-7-yl)sulfonyl]-1-oxa-8-azaspiro[4.5]decan-3-yl]butan-2-ol

C29H39N3O8S2 — CID 157164974

About (2S)-1-(3-cyclopropylsulfonylphenoxy)-4-[(3R)-8-[(1-methyl-2,3-dihydropyrido[2,3-b][1,4]oxazin-7-yl)sulfonyl]-1-oxa-8-azaspiro[4.5]decan-3-yl]butan-2-ol

(2S)-1-(3-cyclopropylsulfonylphenoxy)-4-[(3R)-8-[(1-methyl-2,3-dihydropyrido[2,3-b][1,4]oxazin-7-yl)sulfonyl]-1-oxa-8-azaspiro[4.5]decan-3-yl]butan-2-ol (PubChem CID 157164974) has the molecular formula C29H39N3O8S2 and a molecular weight of 621.78 g/mol. Its IUPAC name is (2S)-1-(3-cyclopropylsulfonylphenoxy)-4-[(3R)-8-[(1-methyl-2,3-dihydropyrido[2,3-b][1,4]oxazin-7-yl)sulfonyl]-1-oxa-8-azaspiro[4.5]decan-3-yl]butan-2-ol.

Molecular Properties

• Compound Name: (2S)-1-(3-cyclopropylsulfonylphenoxy)-4-[(3R)-8-[(1-methyl-2,3-dihydropyrido[2,3-b][1,4]oxazin-7-yl)sulfonyl]-1-oxa-8-azaspiro[4.5]decan-3-yl]butan-2-ol
• PubChem CID: 157164974
• Molecular Formula: C29H39N3O8S2
• Molecular Weight: 621.78 g/mol
• Exact Mass: 621.22
• IUPAC Name: (2S)-1-(3-cyclopropylsulfonylphenoxy)-4-[(3R)-8-[(1-methyl-2,3-dihydropyrido[2,3-b][1,4]oxazin-7-yl)sulfonyl]-1-oxa-8-azaspiro[4.5]decan-3-yl]butan-2-ol
• SMILES: CN1CCOc2ncc(S(=O)(=O)N3CCC4(CC3)C[C@@H](CC[C@H](O)COc3cccc(S(=O)(=O)C5CC5)c3)CO4)cc21
• InChI: InChI=1S/C29H39N3O8S2/c1-31-13-14-38-28-27(31)16-26(18-30-28)42(36,37)32-11-9-29(10-12-32)17-21(19-40-29)5-6-22(33)20-39-23-3-2-4-25(15-23)41(34,35)24-7-8-24/h2-4,15-16,18,21-22,24,33H,5-14,17,19-20H2,1H3/t21-,22+/m1/s1
• InChIKey: AMULFDJSXMPSIU-YADHBBJMSA-N
• XLogP: 2.63
• TPSA: 135.57 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	621.78
LogP ≤ 5	2.63
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of (2S)-1-(3-cyclopropylsulfonylphenoxy)-4-[(3R)-8-[(1-methyl-2,3-dihydropyrido[2,3-b][1,4]oxazin-7-yl)sulfonyl]-1-oxa-8-azaspiro[4.5]decan-3-yl]butan-2-ol?

The IUPAC name of (2S)-1-(3-cyclopropylsulfonylphenoxy)-4-[(3R)-8-[(1-methyl-2,3-dihydropyrido[2,3-b][1,4]oxazin-7-yl)sulfonyl]-1-oxa-8-azaspiro[4.5]decan-3-yl]butan-2-ol (CID 157164974) is (2S)-1-(3-cyclopropylsulfonylphenoxy)-4-[(3R)-8-[(1-methyl-2,3-dihydropyrido[2,3-b][1,4]oxazin-7-yl)sulfonyl]-1-oxa-8-azaspiro[4.5]decan-3-yl]butan-2-ol.

What is the SMILES notation for (2S)-1-(3-cyclopropylsulfonylphenoxy)-4-[(3R)-8-[(1-methyl-2,3-dihydropyrido[2,3-b][1,4]oxazin-7-yl)sulfonyl]-1-oxa-8-azaspiro[4.5]decan-3-yl]butan-2-ol?

The canonical SMILES for (2S)-1-(3-cyclopropylsulfonylphenoxy)-4-[(3R)-8-[(1-methyl-2,3-dihydropyrido[2,3-b][1,4]oxazin-7-yl)sulfonyl]-1-oxa-8-azaspiro[4.5]decan-3-yl]butan-2-ol is CN1CCOc2ncc(S(=O)(=O)N3CCC4(CC3)C[C@@H](CC[C@H](O)COc3cccc(S(=O)(=O)C5CC5)c3)CO4)cc21.

What is the InChIKey of (2S)-1-(3-cyclopropylsulfonylphenoxy)-4-[(3R)-8-[(1-methyl-2,3-dihydropyrido[2,3-b][1,4]oxazin-7-yl)sulfonyl]-1-oxa-8-azaspiro[4.5]decan-3-yl]butan-2-ol?

The InChIKey is AMULFDJSXMPSIU-YADHBBJMSA-N. The full InChI is InChI=1S/C29H39N3O8S2/c1-31-13-14-38-28-27(31)16-26(18-30-28)42(36,37)32-11-9-29(10-12-32)17-21(19-40-29)5-6-22(33)20-39-23-3-2-4-25(15-23)41(34,35)24-7-8-24/h2-4,15-16,18,21-22,24,33H,5-14,17,19-20H2,1H3/t21-,22+/m1/s1.

What are the key properties of (2S)-1-(3-cyclopropylsulfonylphenoxy)-4-[(3R)-8-[(1-methyl-2,3-dihydropyrido[2,3-b][1,4]oxazin-7-yl)sulfonyl]-1-oxa-8-azaspiro[4.5]decan-3-yl]butan-2-ol?

(2S)-1-(3-cyclopropylsulfonylphenoxy)-4-[(3R)-8-[(1-methyl-2,3-dihydropyrido[2,3-b][1,4]oxazin-7-yl)sulfonyl]-1-oxa-8-azaspiro[4.5]decan-3-yl]butan-2-ol has a molecular weight of 621.78 g/mol, XLogP of 2.63, 10 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-1-(3-cyclopropylsulfonylphenoxy)-4-[(3R)-8-[(1-methyl-2,3-dihydropyrido[2,3-b][1,4]oxazin-7-yl)sulfonyl]-1-oxa-8-azaspiro[4.5]decan-3-yl]butan-2-ol is sourced from PubChem (CID 157164974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).