1-butyl-9-[[2-(3,5-dimethylpyrazol-1-yl)-5-methoxyphenyl]methyl]-3-(2-methylpropyl)-1,4,9-triazaspiro[5.5]undecane-2,5-dione;dihydrochloride

C29H45Cl2N5O3 — CID 172848932

About 1-butyl-9-[[2-(3,5-dimethylpyrazol-1-yl)-5-methoxyphenyl]methyl]-3-(2-methylpropyl)-1,4,9-triazaspiro[5.5]undecane-2,5-dione;dihydrochloride

1-butyl-9-[[2-(3,5-dimethylpyrazol-1-yl)-5-methoxyphenyl]methyl]-3-(2-methylpropyl)-1,4,9-triazaspiro[5.5]undecane-2,5-dione;dihydrochloride (PubChem CID 172848932) has the molecular formula C29H45Cl2N5O3 and a molecular weight of 582.62 g/mol. Its IUPAC name is 1-butyl-9-[[2-(3,5-dimethylpyrazol-1-yl)-5-methoxyphenyl]methyl]-3-(2-methylpropyl)-1,4,9-triazaspiro[5.5]undecane-2,5-dione;dihydrochloride.

Molecular Properties

• Compound Name: 1-butyl-9-[[2-(3,5-dimethylpyrazol-1-yl)-5-methoxyphenyl]methyl]-3-(2-methylpropyl)-1,4,9-triazaspiro[5.5]undecane-2,5-dione;dihydrochloride
• PubChem CID: 172848932
• Molecular Formula: C29H45Cl2N5O3
• Molecular Weight: 582.62 g/mol
• Exact Mass: 581.29
• IUPAC Name: 1-butyl-9-[[2-(3,5-dimethylpyrazol-1-yl)-5-methoxyphenyl]methyl]-3-(2-methylpropyl)-1,4,9-triazaspiro[5.5]undecane-2,5-dione;dihydrochloride
• SMILES: CCCCN1C(=O)C(CC(C)C)NC(=O)C12CCN(Cc1cc(OC)ccc1-n1nc(C)cc1C)CC2.Cl.Cl
• InChI: InChI=1S/C29H43N5O3.2ClH/c1-7-8-13-33-27(35)25(16-20(2)3)30-28(36)29(33)11-14-32(15-12-29)19-23-18-24(37-6)9-10-26(23)34-22(5)17-21(4)31-34;;/h9-10,17-18,20,25H,7-8,11-16,19H2,1-6H3,(H,30,36);2*1H
• InChIKey: XUPSECLLMUGKGY-UHFFFAOYSA-N
• XLogP: 4.85
• TPSA: 79.70 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	582.62
LogP ≤ 5	4.85
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1-butyl-9-[[2-(3,5-dimethylpyrazol-1-yl)-5-methoxyphenyl]methyl]-3-(2-methylpropyl)-1,4,9-triazaspiro[5.5]undecane-2,5-dione;dihydrochloride?

The IUPAC name of 1-butyl-9-[[2-(3,5-dimethylpyrazol-1-yl)-5-methoxyphenyl]methyl]-3-(2-methylpropyl)-1,4,9-triazaspiro[5.5]undecane-2,5-dione;dihydrochloride (CID 172848932) is 1-butyl-9-[[2-(3,5-dimethylpyrazol-1-yl)-5-methoxyphenyl]methyl]-3-(2-methylpropyl)-1,4,9-triazaspiro[5.5]undecane-2,5-dione;dihydrochloride.

What is the SMILES notation for 1-butyl-9-[[2-(3,5-dimethylpyrazol-1-yl)-5-methoxyphenyl]methyl]-3-(2-methylpropyl)-1,4,9-triazaspiro[5.5]undecane-2,5-dione;dihydrochloride?

The canonical SMILES for 1-butyl-9-[[2-(3,5-dimethylpyrazol-1-yl)-5-methoxyphenyl]methyl]-3-(2-methylpropyl)-1,4,9-triazaspiro[5.5]undecane-2,5-dione;dihydrochloride is CCCCN1C(=O)C(CC(C)C)NC(=O)C12CCN(Cc1cc(OC)ccc1-n1nc(C)cc1C)CC2.Cl.Cl.

What is the InChIKey of 1-butyl-9-[[2-(3,5-dimethylpyrazol-1-yl)-5-methoxyphenyl]methyl]-3-(2-methylpropyl)-1,4,9-triazaspiro[5.5]undecane-2,5-dione;dihydrochloride?

The InChIKey is XUPSECLLMUGKGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H43N5O3.2ClH/c1-7-8-13-33-27(35)25(16-20(2)3)30-28(36)29(33)11-14-32(15-12-29)19-23-18-24(37-6)9-10-26(23)34-22(5)17-21(4)31-34;;/h9-10,17-18,20,25H,7-8,11-16,19H2,1-6H3,(H,30,36);2*1H.

What are the key properties of 1-butyl-9-[[2-(3,5-dimethylpyrazol-1-yl)-5-methoxyphenyl]methyl]-3-(2-methylpropyl)-1,4,9-triazaspiro[5.5]undecane-2,5-dione;dihydrochloride?

1-butyl-9-[[2-(3,5-dimethylpyrazol-1-yl)-5-methoxyphenyl]methyl]-3-(2-methylpropyl)-1,4,9-triazaspiro[5.5]undecane-2,5-dione;dihydrochloride has a molecular weight of 582.62 g/mol, XLogP of 4.85, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-butyl-9-[[2-(3,5-dimethylpyrazol-1-yl)-5-methoxyphenyl]methyl]-3-(2-methylpropyl)-1,4,9-triazaspiro[5.5]undecane-2,5-dione;dihydrochloride is sourced from PubChem (CID 172848932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).