(3S)-1-butyl-9-[[3,5-dimethyl-1-(1-methylsulfonylpiperidin-4-yl)pyrazol-4-yl]methyl]-3-(2-methylpropyl)-1,4,9-triazaspiro[5.5]undecane-2,5-dione

C28H48N6O4S — CID 58935675

About (3S)-1-butyl-9-[[3,5-dimethyl-1-(1-methylsulfonylpiperidin-4-yl)pyrazol-4-yl]methyl]-3-(2-methylpropyl)-1,4,9-triazaspiro[5.5]undecane-2,5-dione

(3S)-1-butyl-9-[[3,5-dimethyl-1-(1-methylsulfonylpiperidin-4-yl)pyrazol-4-yl]methyl]-3-(2-methylpropyl)-1,4,9-triazaspiro[5.5]undecane-2,5-dione (PubChem CID 58935675) has the molecular formula C28H48N6O4S and a molecular weight of 564.80 g/mol. Its IUPAC name is (3S)-1-butyl-9-[[3,5-dimethyl-1-(1-methylsulfonylpiperidin-4-yl)pyrazol-4-yl]methyl]-3-(2-methylpropyl)-1,4,9-triazaspiro[5.5]undecane-2,5-dione.

Molecular Properties

• Compound Name: (3S)-1-butyl-9-[[3,5-dimethyl-1-(1-methylsulfonylpiperidin-4-yl)pyrazol-4-yl]methyl]-3-(2-methylpropyl)-1,4,9-triazaspiro[5.5]undecane-2,5-dione
• PubChem CID: 58935675
• Molecular Formula: C28H48N6O4S
• Molecular Weight: 564.80 g/mol
• Exact Mass: 564.35
• IUPAC Name: (3S)-1-butyl-9-[[3,5-dimethyl-1-(1-methylsulfonylpiperidin-4-yl)pyrazol-4-yl]methyl]-3-(2-methylpropyl)-1,4,9-triazaspiro[5.5]undecane-2,5-dione
• SMILES: CCCCN1C(=O)[C@H](CC(C)C)NC(=O)C12CCN(Cc1c(C)nn(C3CCN(S(C)(=O)=O)CC3)c1C)CC2
• InChI: InChI=1S/C28H48N6O4S/c1-7-8-13-33-26(35)25(18-20(2)3)29-27(36)28(33)11-16-31(17-12-28)19-24-21(4)30-34(22(24)5)23-9-14-32(15-10-23)39(6,37)38/h20,23,25H,7-19H2,1-6H3,(H,29,36)/t25-/m0/s1
• InChIKey: XRDDTNTVDXBKKG-VWLOTQADSA-N
• XLogP: 2.60
• TPSA: 107.85 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	564.80
LogP ≤ 5	2.60
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (3S)-1-butyl-9-[[3,5-dimethyl-1-(1-methylsulfonylpiperidin-4-yl)pyrazol-4-yl]methyl]-3-(2-methylpropyl)-1,4,9-triazaspiro[5.5]undecane-2,5-dione?

The IUPAC name of (3S)-1-butyl-9-[[3,5-dimethyl-1-(1-methylsulfonylpiperidin-4-yl)pyrazol-4-yl]methyl]-3-(2-methylpropyl)-1,4,9-triazaspiro[5.5]undecane-2,5-dione (CID 58935675) is (3S)-1-butyl-9-[[3,5-dimethyl-1-(1-methylsulfonylpiperidin-4-yl)pyrazol-4-yl]methyl]-3-(2-methylpropyl)-1,4,9-triazaspiro[5.5]undecane-2,5-dione.

What is the SMILES notation for (3S)-1-butyl-9-[[3,5-dimethyl-1-(1-methylsulfonylpiperidin-4-yl)pyrazol-4-yl]methyl]-3-(2-methylpropyl)-1,4,9-triazaspiro[5.5]undecane-2,5-dione?

The canonical SMILES for (3S)-1-butyl-9-[[3,5-dimethyl-1-(1-methylsulfonylpiperidin-4-yl)pyrazol-4-yl]methyl]-3-(2-methylpropyl)-1,4,9-triazaspiro[5.5]undecane-2,5-dione is CCCCN1C(=O)[C@H](CC(C)C)NC(=O)C12CCN(Cc1c(C)nn(C3CCN(S(C)(=O)=O)CC3)c1C)CC2.

What is the InChIKey of (3S)-1-butyl-9-[[3,5-dimethyl-1-(1-methylsulfonylpiperidin-4-yl)pyrazol-4-yl]methyl]-3-(2-methylpropyl)-1,4,9-triazaspiro[5.5]undecane-2,5-dione?

The InChIKey is XRDDTNTVDXBKKG-VWLOTQADSA-N. The full InChI is InChI=1S/C28H48N6O4S/c1-7-8-13-33-26(35)25(18-20(2)3)29-27(36)28(33)11-16-31(17-12-28)19-24-21(4)30-34(22(24)5)23-9-14-32(15-10-23)39(6,37)38/h20,23,25H,7-19H2,1-6H3,(H,29,36)/t25-/m0/s1.

What are the key properties of (3S)-1-butyl-9-[[3,5-dimethyl-1-(1-methylsulfonylpiperidin-4-yl)pyrazol-4-yl]methyl]-3-(2-methylpropyl)-1,4,9-triazaspiro[5.5]undecane-2,5-dione?

(3S)-1-butyl-9-[[3,5-dimethyl-1-(1-methylsulfonylpiperidin-4-yl)pyrazol-4-yl]methyl]-3-(2-methylpropyl)-1,4,9-triazaspiro[5.5]undecane-2,5-dione has a molecular weight of 564.80 g/mol, XLogP of 2.60, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-1-butyl-9-[[3,5-dimethyl-1-(1-methylsulfonylpiperidin-4-yl)pyrazol-4-yl]methyl]-3-(2-methylpropyl)-1,4,9-triazaspiro[5.5]undecane-2,5-dione is sourced from PubChem (CID 58935675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).