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

C30H47Cl2N5O2 — CID 172769910

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

1-butyl-9-[(3,5-diethyl-1-phenylpyrazol-4-yl)methyl]-3-(2-methylpropyl)-1,4,9-triazaspiro[5.5]undecane-2,5-dione;dihydrochloride (PubChem CID 172769910) has the molecular formula C30H47Cl2N5O2 and a molecular weight of 580.65 g/mol. Its IUPAC name is 1-butyl-9-[(3,5-diethyl-1-phenylpyrazol-4-yl)methyl]-3-(2-methylpropyl)-1,4,9-triazaspiro[5.5]undecane-2,5-dione;dihydrochloride.

Molecular Properties

• Compound Name: 1-butyl-9-[(3,5-diethyl-1-phenylpyrazol-4-yl)methyl]-3-(2-methylpropyl)-1,4,9-triazaspiro[5.5]undecane-2,5-dione;dihydrochloride
• PubChem CID: 172769910
• Molecular Formula: C30H47Cl2N5O2
• Molecular Weight: 580.65 g/mol
• Exact Mass: 579.31
• IUPAC Name: 1-butyl-9-[(3,5-diethyl-1-phenylpyrazol-4-yl)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(Cc1c(CC)nn(-c3ccccc3)c1CC)CC2.Cl.Cl
• InChI: InChI=1S/C30H45N5O2.2ClH/c1-6-9-17-34-28(36)26(20-22(4)5)31-29(37)30(34)15-18-33(19-16-30)21-24-25(7-2)32-35(27(24)8-3)23-13-11-10-12-14-23;;/h10-14,22,26H,6-9,15-21H2,1-5H3,(H,31,37);2*1H
• InChIKey: MUWKKHXAFHLFCG-UHFFFAOYSA-N
• XLogP: 5.35
• TPSA: 70.47 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	580.65
LogP ≤ 5	5.35
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 1-butyl-9-[(3,5-diethyl-1-phenylpyrazol-4-yl)methyl]-3-(2-methylpropyl)-1,4,9-triazaspiro[5.5]undecane-2,5-dione;dihydrochloride (CID 172769910) is 1-butyl-9-[(3,5-diethyl-1-phenylpyrazol-4-yl)methyl]-3-(2-methylpropyl)-1,4,9-triazaspiro[5.5]undecane-2,5-dione;dihydrochloride.

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

The canonical SMILES for 1-butyl-9-[(3,5-diethyl-1-phenylpyrazol-4-yl)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(Cc1c(CC)nn(-c3ccccc3)c1CC)CC2.Cl.Cl.

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

The InChIKey is MUWKKHXAFHLFCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H45N5O2.2ClH/c1-6-9-17-34-28(36)26(20-22(4)5)31-29(37)30(34)15-18-33(19-16-30)21-24-25(7-2)32-35(27(24)8-3)23-13-11-10-12-14-23;;/h10-14,22,26H,6-9,15-21H2,1-5H3,(H,31,37);2*1H.

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

1-butyl-9-[(3,5-diethyl-1-phenylpyrazol-4-yl)methyl]-3-(2-methylpropyl)-1,4,9-triazaspiro[5.5]undecane-2,5-dione;dihydrochloride has a molecular weight of 580.65 g/mol, XLogP of 5.35, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-butyl-9-[(3,5-diethyl-1-phenylpyrazol-4-yl)methyl]-3-(2-methylpropyl)-1,4,9-triazaspiro[5.5]undecane-2,5-dione;dihydrochloride is sourced from PubChem (CID 172769910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).