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

C25H45Cl2N5O2 — CID 172807857

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

(3S)-1-butyl-9-[(3,5-dimethyl-1-propylpyrazol-4-yl)methyl]-3-(2-methylpropyl)-1,4,9-triazaspiro[5.5]undecane-2,5-dione;dihydrochloride (PubChem CID 172807857) has the molecular formula C25H45Cl2N5O2 and a molecular weight of 518.57 g/mol. Its IUPAC name is (3S)-1-butyl-9-[(3,5-dimethyl-1-propylpyrazol-4-yl)methyl]-3-(2-methylpropyl)-1,4,9-triazaspiro[5.5]undecane-2,5-dione;dihydrochloride.

Molecular Properties

• Compound Name: (3S)-1-butyl-9-[(3,5-dimethyl-1-propylpyrazol-4-yl)methyl]-3-(2-methylpropyl)-1,4,9-triazaspiro[5.5]undecane-2,5-dione;dihydrochloride
• PubChem CID: 172807857
• Molecular Formula: C25H45Cl2N5O2
• Molecular Weight: 518.57 g/mol
• Exact Mass: 517.30
• IUPAC Name: (3S)-1-butyl-9-[(3,5-dimethyl-1-propylpyrazol-4-yl)methyl]-3-(2-methylpropyl)-1,4,9-triazaspiro[5.5]undecane-2,5-dione;dihydrochloride
• SMILES: CCCCN1C(=O)[C@H](CC(C)C)NC(=O)C12CCN(Cc1c(C)nn(CCC)c1C)CC2.Cl.Cl
• InChI: InChI=1S/C25H43N5O2.2ClH/c1-7-9-13-29-23(31)22(16-18(3)4)26-24(32)25(29)10-14-28(15-11-25)17-21-19(5)27-30(12-8-2)20(21)6;;/h18,22H,7-17H2,1-6H3,(H,26,32);2*1H/t22-;;/m0../s1
• InChIKey: RTKROCUKHVDLOZ-IKXQUJFKSA-N
• XLogP: 4.26
• TPSA: 70.47 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	518.57
LogP ≤ 5	4.26
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of (3S)-1-butyl-9-[(3,5-dimethyl-1-propylpyrazol-4-yl)methyl]-3-(2-methylpropyl)-1,4,9-triazaspiro[5.5]undecane-2,5-dione;dihydrochloride (CID 172807857) is (3S)-1-butyl-9-[(3,5-dimethyl-1-propylpyrazol-4-yl)methyl]-3-(2-methylpropyl)-1,4,9-triazaspiro[5.5]undecane-2,5-dione;dihydrochloride.

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

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

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

The InChIKey is RTKROCUKHVDLOZ-IKXQUJFKSA-N. The full InChI is InChI=1S/C25H43N5O2.2ClH/c1-7-9-13-29-23(31)22(16-18(3)4)26-24(32)25(29)10-14-28(15-11-25)17-21-19(5)27-30(12-8-2)20(21)6;;/h18,22H,7-17H2,1-6H3,(H,26,32);2*1H/t22-;;/m0../s1.

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

(3S)-1-butyl-9-[(3,5-dimethyl-1-propylpyrazol-4-yl)methyl]-3-(2-methylpropyl)-1,4,9-triazaspiro[5.5]undecane-2,5-dione;dihydrochloride has a molecular weight of 518.57 g/mol, XLogP of 4.26, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-1-butyl-9-[(3,5-dimethyl-1-propylpyrazol-4-yl)methyl]-3-(2-methylpropyl)-1,4,9-triazaspiro[5.5]undecane-2,5-dione;dihydrochloride is sourced from PubChem (CID 172807857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).