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

C30H51Cl2N5O2 — CID 172711639

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

(3S)-1-butyl-3-(cyclohexylmethyl)-9-[(1-cyclopentyl-3,5-dimethylpyrazol-4-yl)methyl]-1,4,9-triazaspiro[5.5]undecane-2,5-dione;dihydrochloride (PubChem CID 172711639) has the molecular formula C30H51Cl2N5O2 and a molecular weight of 584.68 g/mol. Its IUPAC name is (3S)-1-butyl-3-(cyclohexylmethyl)-9-[(1-cyclopentyl-3,5-dimethylpyrazol-4-yl)methyl]-1,4,9-triazaspiro[5.5]undecane-2,5-dione;dihydrochloride.

Molecular Properties

• Compound Name: (3S)-1-butyl-3-(cyclohexylmethyl)-9-[(1-cyclopentyl-3,5-dimethylpyrazol-4-yl)methyl]-1,4,9-triazaspiro[5.5]undecane-2,5-dione;dihydrochloride
• PubChem CID: 172711639
• Molecular Formula: C30H51Cl2N5O2
• Molecular Weight: 584.68 g/mol
• Exact Mass: 583.34
• IUPAC Name: (3S)-1-butyl-3-(cyclohexylmethyl)-9-[(1-cyclopentyl-3,5-dimethylpyrazol-4-yl)methyl]-1,4,9-triazaspiro[5.5]undecane-2,5-dione;dihydrochloride
• SMILES: CCCCN1C(=O)[C@H](CC2CCCCC2)NC(=O)C12CCN(Cc1c(C)nn(C3CCCC3)c1C)CC2.Cl.Cl
• InChI: InChI=1S/C30H49N5O2.2ClH/c1-4-5-17-34-28(36)27(20-24-11-7-6-8-12-24)31-29(37)30(34)15-18-33(19-16-30)21-26-22(2)32-35(23(26)3)25-13-9-10-14-25;;/h24-25,27H,4-21H2,1-3H3,(H,31,37);2*1H/t27-;;/m0../s1
• InChIKey: FICURVRJHFLEEL-LPCSYZHESA-N
• XLogP: 5.89
• TPSA: 70.47 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	584.68
LogP ≤ 5	5.89
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of (3S)-1-butyl-3-(cyclohexylmethyl)-9-[(1-cyclopentyl-3,5-dimethylpyrazol-4-yl)methyl]-1,4,9-triazaspiro[5.5]undecane-2,5-dione;dihydrochloride (CID 172711639) is (3S)-1-butyl-3-(cyclohexylmethyl)-9-[(1-cyclopentyl-3,5-dimethylpyrazol-4-yl)methyl]-1,4,9-triazaspiro[5.5]undecane-2,5-dione;dihydrochloride.

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

The canonical SMILES for (3S)-1-butyl-3-(cyclohexylmethyl)-9-[(1-cyclopentyl-3,5-dimethylpyrazol-4-yl)methyl]-1,4,9-triazaspiro[5.5]undecane-2,5-dione;dihydrochloride is CCCCN1C(=O)[C@H](CC2CCCCC2)NC(=O)C12CCN(Cc1c(C)nn(C3CCCC3)c1C)CC2.Cl.Cl.

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

The InChIKey is FICURVRJHFLEEL-LPCSYZHESA-N. The full InChI is InChI=1S/C30H49N5O2.2ClH/c1-4-5-17-34-28(36)27(20-24-11-7-6-8-12-24)31-29(37)30(34)15-18-33(19-16-30)21-26-22(2)32-35(23(26)3)25-13-9-10-14-25;;/h24-25,27H,4-21H2,1-3H3,(H,31,37);2*1H/t27-;;/m0../s1.

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

(3S)-1-butyl-3-(cyclohexylmethyl)-9-[(1-cyclopentyl-3,5-dimethylpyrazol-4-yl)methyl]-1,4,9-triazaspiro[5.5]undecane-2,5-dione;dihydrochloride has a molecular weight of 584.68 g/mol, XLogP of 5.89, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-1-butyl-3-(cyclohexylmethyl)-9-[(1-cyclopentyl-3,5-dimethylpyrazol-4-yl)methyl]-1,4,9-triazaspiro[5.5]undecane-2,5-dione;dihydrochloride is sourced from PubChem (CID 172711639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).