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

C26H45Cl2N5O2 — CID 172789693

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

(3S)-1-butyl-3-(cyclohexylmethyl)-9-[(1,3,5-trimethylpyrazol-4-yl)methyl]-1,4,9-triazaspiro[5.5]undecane-2,5-dione;dihydrochloride (PubChem CID 172789693) has the molecular formula C26H45Cl2N5O2 and a molecular weight of 530.59 g/mol. Its IUPAC name is (3S)-1-butyl-3-(cyclohexylmethyl)-9-[(1,3,5-trimethylpyrazol-4-yl)methyl]-1,4,9-triazaspiro[5.5]undecane-2,5-dione;dihydrochloride.

Molecular Properties

• Compound Name: (3S)-1-butyl-3-(cyclohexylmethyl)-9-[(1,3,5-trimethylpyrazol-4-yl)methyl]-1,4,9-triazaspiro[5.5]undecane-2,5-dione;dihydrochloride
• PubChem CID: 172789693
• Molecular Formula: C26H45Cl2N5O2
• Molecular Weight: 530.59 g/mol
• Exact Mass: 529.30
• IUPAC Name: (3S)-1-butyl-3-(cyclohexylmethyl)-9-[(1,3,5-trimethylpyrazol-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(C)c1C)CC2.Cl.Cl
• InChI: InChI=1S/C26H43N5O2.2ClH/c1-5-6-14-31-24(32)23(17-21-10-8-7-9-11-21)27-25(33)26(31)12-15-30(16-13-26)18-22-19(2)28-29(4)20(22)3;;/h21,23H,5-18H2,1-4H3,(H,27,33);2*1H/t23-;;/m0../s1
• InChIKey: PJSZJQCWJXEGSD-IFUPQEAVSA-N
• XLogP: 4.31
• TPSA: 70.47 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	530.59
LogP ≤ 5	4.31
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-[(1,3,5-trimethylpyrazol-4-yl)methyl]-1,4,9-triazaspiro[5.5]undecane-2,5-dione;dihydrochloride?

The IUPAC name of (3S)-1-butyl-3-(cyclohexylmethyl)-9-[(1,3,5-trimethylpyrazol-4-yl)methyl]-1,4,9-triazaspiro[5.5]undecane-2,5-dione;dihydrochloride (CID 172789693) is (3S)-1-butyl-3-(cyclohexylmethyl)-9-[(1,3,5-trimethylpyrazol-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-[(1,3,5-trimethylpyrazol-4-yl)methyl]-1,4,9-triazaspiro[5.5]undecane-2,5-dione;dihydrochloride?

The canonical SMILES for (3S)-1-butyl-3-(cyclohexylmethyl)-9-[(1,3,5-trimethylpyrazol-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(C)c1C)CC2.Cl.Cl.

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

The InChIKey is PJSZJQCWJXEGSD-IFUPQEAVSA-N. The full InChI is InChI=1S/C26H43N5O2.2ClH/c1-5-6-14-31-24(32)23(17-21-10-8-7-9-11-21)27-25(33)26(31)12-15-30(16-13-26)18-22-19(2)28-29(4)20(22)3;;/h21,23H,5-18H2,1-4H3,(H,27,33);2*1H/t23-;;/m0../s1.

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

(3S)-1-butyl-3-(cyclohexylmethyl)-9-[(1,3,5-trimethylpyrazol-4-yl)methyl]-1,4,9-triazaspiro[5.5]undecane-2,5-dione;dihydrochloride has a molecular weight of 530.59 g/mol, XLogP of 4.31, 7 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-[(1,3,5-trimethylpyrazol-4-yl)methyl]-1,4,9-triazaspiro[5.5]undecane-2,5-dione;dihydrochloride is sourced from PubChem (CID 172789693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).