1-(3-cyclopropylsulfonylphenoxy)-3-[[8-[(1-ethyl-2,3-dihydropyrido[2,3-b][1,4]oxazin-7-yl)sulfonyl]-1-oxa-8-azaspiro[4.5]decan-3-yl]amino]propan-2-ol

C29H40N4O8S2 — CID 139486080

About 1-(3-cyclopropylsulfonylphenoxy)-3-[[8-[(1-ethyl-2,3-dihydropyrido[2,3-b][1,4]oxazin-7-yl)sulfonyl]-1-oxa-8-azaspiro[4.5]decan-3-yl]amino]propan-2-ol

1-(3-cyclopropylsulfonylphenoxy)-3-[[8-[(1-ethyl-2,3-dihydropyrido[2,3-b][1,4]oxazin-7-yl)sulfonyl]-1-oxa-8-azaspiro[4.5]decan-3-yl]amino]propan-2-ol (PubChem CID 139486080) has the molecular formula C29H40N4O8S2 and a molecular weight of 636.79 g/mol. Its IUPAC name is 1-(3-cyclopropylsulfonylphenoxy)-3-[[8-[(1-ethyl-2,3-dihydropyrido[2,3-b][1,4]oxazin-7-yl)sulfonyl]-1-oxa-8-azaspiro[4.5]decan-3-yl]amino]propan-2-ol.

Molecular Properties

• Compound Name: 1-(3-cyclopropylsulfonylphenoxy)-3-[[8-[(1-ethyl-2,3-dihydropyrido[2,3-b][1,4]oxazin-7-yl)sulfonyl]-1-oxa-8-azaspiro[4.5]decan-3-yl]amino]propan-2-ol
• PubChem CID: 139486080
• Molecular Formula: C29H40N4O8S2
• Molecular Weight: 636.79 g/mol
• Exact Mass: 636.23
• IUPAC Name: 1-(3-cyclopropylsulfonylphenoxy)-3-[[8-[(1-ethyl-2,3-dihydropyrido[2,3-b][1,4]oxazin-7-yl)sulfonyl]-1-oxa-8-azaspiro[4.5]decan-3-yl]amino]propan-2-ol
• SMILES: CCN1CCOc2ncc(S(=O)(=O)N3CCC4(CC3)CC(NCC(O)COc3cccc(S(=O)(=O)C5CC5)c3)CO4)cc21
• InChI: InChI=1S/C29H40N4O8S2/c1-2-32-12-13-39-28-27(32)15-26(18-31-28)43(37,38)33-10-8-29(9-11-33)16-21(19-41-29)30-17-22(34)20-40-23-4-3-5-25(14-23)42(35,36)24-6-7-24/h3-5,14-15,18,21-22,24,30,34H,2,6-13,16-17,19-20H2,1H3
• InChIKey: UDYHHQBLNAIHGO-UHFFFAOYSA-N
• XLogP: 1.58
• TPSA: 147.60 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 11
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	636.79
LogP ≤ 5	1.58
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

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

The IUPAC name of 1-(3-cyclopropylsulfonylphenoxy)-3-[[8-[(1-ethyl-2,3-dihydropyrido[2,3-b][1,4]oxazin-7-yl)sulfonyl]-1-oxa-8-azaspiro[4.5]decan-3-yl]amino]propan-2-ol (CID 139486080) is 1-(3-cyclopropylsulfonylphenoxy)-3-[[8-[(1-ethyl-2,3-dihydropyrido[2,3-b][1,4]oxazin-7-yl)sulfonyl]-1-oxa-8-azaspiro[4.5]decan-3-yl]amino]propan-2-ol.

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

The canonical SMILES for 1-(3-cyclopropylsulfonylphenoxy)-3-[[8-[(1-ethyl-2,3-dihydropyrido[2,3-b][1,4]oxazin-7-yl)sulfonyl]-1-oxa-8-azaspiro[4.5]decan-3-yl]amino]propan-2-ol is CCN1CCOc2ncc(S(=O)(=O)N3CCC4(CC3)CC(NCC(O)COc3cccc(S(=O)(=O)C5CC5)c3)CO4)cc21.

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

The InChIKey is UDYHHQBLNAIHGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H40N4O8S2/c1-2-32-12-13-39-28-27(32)15-26(18-31-28)43(37,38)33-10-8-29(9-11-33)16-21(19-41-29)30-17-22(34)20-40-23-4-3-5-25(14-23)42(35,36)24-6-7-24/h3-5,14-15,18,21-22,24,30,34H,2,6-13,16-17,19-20H2,1H3.

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

1-(3-cyclopropylsulfonylphenoxy)-3-[[8-[(1-ethyl-2,3-dihydropyrido[2,3-b][1,4]oxazin-7-yl)sulfonyl]-1-oxa-8-azaspiro[4.5]decan-3-yl]amino]propan-2-ol has a molecular weight of 636.79 g/mol, XLogP of 1.58, 11 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(3-cyclopropylsulfonylphenoxy)-3-[[8-[(1-ethyl-2,3-dihydropyrido[2,3-b][1,4]oxazin-7-yl)sulfonyl]-1-oxa-8-azaspiro[4.5]decan-3-yl]amino]propan-2-ol is sourced from PubChem (CID 139486080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).