3-methylsulfonyl-1-[(5R,9R)-9-(pyridin-2-ylamino)-6-oxa-2-azaspiro[4.5]decan-2-yl]propan-1-one

C17H25N3O4S — CID 131690057

About 3-methylsulfonyl-1-[(5R,9R)-9-(pyridin-2-ylamino)-6-oxa-2-azaspiro[4.5]decan-2-yl]propan-1-one

3-methylsulfonyl-1-[(5R,9R)-9-(pyridin-2-ylamino)-6-oxa-2-azaspiro[4.5]decan-2-yl]propan-1-one (PubChem CID 131690057) has the molecular formula C17H25N3O4S and a molecular weight of 367.47 g/mol. Its IUPAC name is 3-methylsulfonyl-1-[(5R,9R)-9-(pyridin-2-ylamino)-6-oxa-2-azaspiro[4.5]decan-2-yl]propan-1-one.

Molecular Properties

• Compound Name: 3-methylsulfonyl-1-[(5R,9R)-9-(pyridin-2-ylamino)-6-oxa-2-azaspiro[4.5]decan-2-yl]propan-1-one
• PubChem CID: 131690057
• Molecular Formula: C17H25N3O4S
• Molecular Weight: 367.47 g/mol
• Exact Mass: 367.16
• IUPAC Name: 3-methylsulfonyl-1-[(5R,9R)-9-(pyridin-2-ylamino)-6-oxa-2-azaspiro[4.5]decan-2-yl]propan-1-one
• SMILES: CS(=O)(=O)CCC(=O)N1CC[C@@]2(C[C@H](Nc3ccccn3)CCO2)C1
• InChI: InChI=1S/C17H25N3O4S/c1-25(22,23)11-6-16(21)20-9-7-17(13-20)12-14(5-10-24-17)19-15-4-2-3-8-18-15/h2-4,8,14H,5-7,9-13H2,1H3,(H,18,19)/t14-,17-/m1/s1
• InChIKey: TVWPOCSIVOJYOF-RHSMWYFYSA-N
• XLogP: 1.08
• TPSA: 88.60 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	367.47
LogP ≤ 5	1.08
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 3-methylsulfonyl-1-[(5R,9R)-9-(pyridin-2-ylamino)-6-oxa-2-azaspiro[4.5]decan-2-yl]propan-1-one?

The IUPAC name of 3-methylsulfonyl-1-[(5R,9R)-9-(pyridin-2-ylamino)-6-oxa-2-azaspiro[4.5]decan-2-yl]propan-1-one (CID 131690057) is 3-methylsulfonyl-1-[(5R,9R)-9-(pyridin-2-ylamino)-6-oxa-2-azaspiro[4.5]decan-2-yl]propan-1-one.

What is the SMILES notation for 3-methylsulfonyl-1-[(5R,9R)-9-(pyridin-2-ylamino)-6-oxa-2-azaspiro[4.5]decan-2-yl]propan-1-one?

The canonical SMILES for 3-methylsulfonyl-1-[(5R,9R)-9-(pyridin-2-ylamino)-6-oxa-2-azaspiro[4.5]decan-2-yl]propan-1-one is CS(=O)(=O)CCC(=O)N1CC[C@@]2(C[C@H](Nc3ccccn3)CCO2)C1.

What is the InChIKey of 3-methylsulfonyl-1-[(5R,9R)-9-(pyridin-2-ylamino)-6-oxa-2-azaspiro[4.5]decan-2-yl]propan-1-one?

The InChIKey is TVWPOCSIVOJYOF-RHSMWYFYSA-N. The full InChI is InChI=1S/C17H25N3O4S/c1-25(22,23)11-6-16(21)20-9-7-17(13-20)12-14(5-10-24-17)19-15-4-2-3-8-18-15/h2-4,8,14H,5-7,9-13H2,1H3,(H,18,19)/t14-,17-/m1/s1.

What are the key properties of 3-methylsulfonyl-1-[(5R,9R)-9-(pyridin-2-ylamino)-6-oxa-2-azaspiro[4.5]decan-2-yl]propan-1-one?

3-methylsulfonyl-1-[(5R,9R)-9-(pyridin-2-ylamino)-6-oxa-2-azaspiro[4.5]decan-2-yl]propan-1-one has a molecular weight of 367.47 g/mol, XLogP of 1.08, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-methylsulfonyl-1-[(5R,9R)-9-(pyridin-2-ylamino)-6-oxa-2-azaspiro[4.5]decan-2-yl]propan-1-one is sourced from PubChem (CID 131690057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).