1-[6-[4-[[3-(4-aminopiperidin-1-yl)sulfonylphenyl]methyl]piperazin-1-yl]-1-methylindazol-3-yl]-1,3-diazinane-2,4-dione

C28H36N8O4S — CID 171565815

About 1-[6-[4-[[3-(4-aminopiperidin-1-yl)sulfonylphenyl]methyl]piperazin-1-yl]-1-methylindazol-3-yl]-1,3-diazinane-2,4-dione

1-[6-[4-[[3-(4-aminopiperidin-1-yl)sulfonylphenyl]methyl]piperazin-1-yl]-1-methylindazol-3-yl]-1,3-diazinane-2,4-dione (PubChem CID 171565815) has the molecular formula C28H36N8O4S and a molecular weight of 580.72 g/mol. Its IUPAC name is 1-[6-[4-[[3-(4-aminopiperidin-1-yl)sulfonylphenyl]methyl]piperazin-1-yl]-1-methylindazol-3-yl]-1,3-diazinane-2,4-dione.

Molecular Properties

• Compound Name: 1-[6-[4-[[3-(4-aminopiperidin-1-yl)sulfonylphenyl]methyl]piperazin-1-yl]-1-methylindazol-3-yl]-1,3-diazinane-2,4-dione
• PubChem CID: 171565815
• Molecular Formula: C28H36N8O4S
• Molecular Weight: 580.72 g/mol
• Exact Mass: 580.26
• IUPAC Name: 1-[6-[4-[[3-(4-aminopiperidin-1-yl)sulfonylphenyl]methyl]piperazin-1-yl]-1-methylindazol-3-yl]-1,3-diazinane-2,4-dione
• SMILES: Cn1nc(N2CCC(=O)NC2=O)c2ccc(N3CCN(Cc4cccc(S(=O)(=O)N5CCC(N)CC5)c4)CC3)cc21
• InChI: InChI=1S/C28H36N8O4S/c1-32-25-18-22(5-6-24(25)27(31-32)36-12-9-26(37)30-28(36)38)34-15-13-33(14-16-34)19-20-3-2-4-23(17-20)41(39,40)35-10-7-21(29)8-11-35/h2-6,17-18,21H,7-16,19,29H2,1H3,(H,30,37,38)
• InChIKey: JXOGJWCMQLBNLV-UHFFFAOYSA-N
• XLogP: 1.45
• TPSA: 137.11 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	580.72
LogP ≤ 5	1.45
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 1-[6-[4-[[3-(4-aminopiperidin-1-yl)sulfonylphenyl]methyl]piperazin-1-yl]-1-methylindazol-3-yl]-1,3-diazinane-2,4-dione?

The IUPAC name of 1-[6-[4-[[3-(4-aminopiperidin-1-yl)sulfonylphenyl]methyl]piperazin-1-yl]-1-methylindazol-3-yl]-1,3-diazinane-2,4-dione (CID 171565815) is 1-[6-[4-[[3-(4-aminopiperidin-1-yl)sulfonylphenyl]methyl]piperazin-1-yl]-1-methylindazol-3-yl]-1,3-diazinane-2,4-dione.

What is the SMILES notation for 1-[6-[4-[[3-(4-aminopiperidin-1-yl)sulfonylphenyl]methyl]piperazin-1-yl]-1-methylindazol-3-yl]-1,3-diazinane-2,4-dione?

The canonical SMILES for 1-[6-[4-[[3-(4-aminopiperidin-1-yl)sulfonylphenyl]methyl]piperazin-1-yl]-1-methylindazol-3-yl]-1,3-diazinane-2,4-dione is Cn1nc(N2CCC(=O)NC2=O)c2ccc(N3CCN(Cc4cccc(S(=O)(=O)N5CCC(N)CC5)c4)CC3)cc21.

What is the InChIKey of 1-[6-[4-[[3-(4-aminopiperidin-1-yl)sulfonylphenyl]methyl]piperazin-1-yl]-1-methylindazol-3-yl]-1,3-diazinane-2,4-dione?

The InChIKey is JXOGJWCMQLBNLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H36N8O4S/c1-32-25-18-22(5-6-24(25)27(31-32)36-12-9-26(37)30-28(36)38)34-15-13-33(14-16-34)19-20-3-2-4-23(17-20)41(39,40)35-10-7-21(29)8-11-35/h2-6,17-18,21H,7-16,19,29H2,1H3,(H,30,37,38).

What are the key properties of 1-[6-[4-[[3-(4-aminopiperidin-1-yl)sulfonylphenyl]methyl]piperazin-1-yl]-1-methylindazol-3-yl]-1,3-diazinane-2,4-dione?

1-[6-[4-[[3-(4-aminopiperidin-1-yl)sulfonylphenyl]methyl]piperazin-1-yl]-1-methylindazol-3-yl]-1,3-diazinane-2,4-dione has a molecular weight of 580.72 g/mol, XLogP of 1.45, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[6-[4-[[3-(4-aminopiperidin-1-yl)sulfonylphenyl]methyl]piperazin-1-yl]-1-methylindazol-3-yl]-1,3-diazinane-2,4-dione is sourced from PubChem (CID 171565815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).