1,4-dioxa-8-azaspiro[4.5]decan-8-yl-[(3S)-1-[[5-(pyrrolidine-1-carbonyl)-1H-pyrrol-3-yl]sulfonyl]piperidin-3-yl]methanone

C22H32N4O6S — CID 93058366

About 1,4-dioxa-8-azaspiro[4.5]decan-8-yl-[(3S)-1-[[5-(pyrrolidine-1-carbonyl)-1H-pyrrol-3-yl]sulfonyl]piperidin-3-yl]methanone

1,4-dioxa-8-azaspiro[4.5]decan-8-yl-[(3S)-1-[[5-(pyrrolidine-1-carbonyl)-1H-pyrrol-3-yl]sulfonyl]piperidin-3-yl]methanone (PubChem CID 93058366) has the molecular formula C22H32N4O6S and a molecular weight of 480.59 g/mol. Its IUPAC name is 1,4-dioxa-8-azaspiro[4.5]decan-8-yl-[(3S)-1-[[5-(pyrrolidine-1-carbonyl)-1H-pyrrol-3-yl]sulfonyl]piperidin-3-yl]methanone.

Molecular Properties

• Compound Name: 1,4-dioxa-8-azaspiro[4.5]decan-8-yl-[(3S)-1-[[5-(pyrrolidine-1-carbonyl)-1H-pyrrol-3-yl]sulfonyl]piperidin-3-yl]methanone
• PubChem CID: 93058366
• Molecular Formula: C22H32N4O6S
• Molecular Weight: 480.59 g/mol
• Exact Mass: 480.20
• IUPAC Name: 1,4-dioxa-8-azaspiro[4.5]decan-8-yl-[(3S)-1-[[5-(pyrrolidine-1-carbonyl)-1H-pyrrol-3-yl]sulfonyl]piperidin-3-yl]methanone
• SMILES: O=C(c1cc(S(=O)(=O)N2CCC[C@H](C(=O)N3CCC4(CC3)OCCO4)C2)c[nH]1)N1CCCC1
• InChI: InChI=1S/C22H32N4O6S/c27-20(25-10-5-22(6-11-25)31-12-13-32-22)17-4-3-9-26(16-17)33(29,30)18-14-19(23-15-18)21(28)24-7-1-2-8-24/h14-15,17,23H,1-13,16H2/t17-/m0/s1
• InChIKey: PASYELVLSBIMAI-KRWDZBQOSA-N
• XLogP: 1.02
• TPSA: 112.25 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	480.59
LogP ≤ 5	1.02
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1,4-dioxa-8-azaspiro[4.5]decan-8-yl-[(3S)-1-[[5-(pyrrolidine-1-carbonyl)-1H-pyrrol-3-yl]sulfonyl]piperidin-3-yl]methanone?

The IUPAC name of 1,4-dioxa-8-azaspiro[4.5]decan-8-yl-[(3S)-1-[[5-(pyrrolidine-1-carbonyl)-1H-pyrrol-3-yl]sulfonyl]piperidin-3-yl]methanone (CID 93058366) is 1,4-dioxa-8-azaspiro[4.5]decan-8-yl-[(3S)-1-[[5-(pyrrolidine-1-carbonyl)-1H-pyrrol-3-yl]sulfonyl]piperidin-3-yl]methanone.

What is the SMILES notation for 1,4-dioxa-8-azaspiro[4.5]decan-8-yl-[(3S)-1-[[5-(pyrrolidine-1-carbonyl)-1H-pyrrol-3-yl]sulfonyl]piperidin-3-yl]methanone?

The canonical SMILES for 1,4-dioxa-8-azaspiro[4.5]decan-8-yl-[(3S)-1-[[5-(pyrrolidine-1-carbonyl)-1H-pyrrol-3-yl]sulfonyl]piperidin-3-yl]methanone is O=C(c1cc(S(=O)(=O)N2CCC[C@H](C(=O)N3CCC4(CC3)OCCO4)C2)c[nH]1)N1CCCC1.

What is the InChIKey of 1,4-dioxa-8-azaspiro[4.5]decan-8-yl-[(3S)-1-[[5-(pyrrolidine-1-carbonyl)-1H-pyrrol-3-yl]sulfonyl]piperidin-3-yl]methanone?

The InChIKey is PASYELVLSBIMAI-KRWDZBQOSA-N. The full InChI is InChI=1S/C22H32N4O6S/c27-20(25-10-5-22(6-11-25)31-12-13-32-22)17-4-3-9-26(16-17)33(29,30)18-14-19(23-15-18)21(28)24-7-1-2-8-24/h14-15,17,23H,1-13,16H2/t17-/m0/s1.

What are the key properties of 1,4-dioxa-8-azaspiro[4.5]decan-8-yl-[(3S)-1-[[5-(pyrrolidine-1-carbonyl)-1H-pyrrol-3-yl]sulfonyl]piperidin-3-yl]methanone?

1,4-dioxa-8-azaspiro[4.5]decan-8-yl-[(3S)-1-[[5-(pyrrolidine-1-carbonyl)-1H-pyrrol-3-yl]sulfonyl]piperidin-3-yl]methanone has a molecular weight of 480.59 g/mol, XLogP of 1.02, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1,4-dioxa-8-azaspiro[4.5]decan-8-yl-[(3S)-1-[[5-(pyrrolidine-1-carbonyl)-1H-pyrrol-3-yl]sulfonyl]piperidin-3-yl]methanone is sourced from PubChem (CID 93058366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).