(3S)-1-but-2-ynyl-3-(cyclohexylmethyl)-9-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-1,4,9-triazaspiro[5.5]undecane-2,5-dione;dihydrochloride

C31H43Cl2N5O2 — CID 172712098

About (3S)-1-but-2-ynyl-3-(cyclohexylmethyl)-9-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-1,4,9-triazaspiro[5.5]undecane-2,5-dione;dihydrochloride

(3S)-1-but-2-ynyl-3-(cyclohexylmethyl)-9-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-1,4,9-triazaspiro[5.5]undecane-2,5-dione;dihydrochloride (PubChem CID 172712098) has the molecular formula C31H43Cl2N5O2 and a molecular weight of 588.62 g/mol. Its IUPAC name is (3S)-1-but-2-ynyl-3-(cyclohexylmethyl)-9-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-1,4,9-triazaspiro[5.5]undecane-2,5-dione;dihydrochloride.

Molecular Properties

• Compound Name: (3S)-1-but-2-ynyl-3-(cyclohexylmethyl)-9-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-1,4,9-triazaspiro[5.5]undecane-2,5-dione;dihydrochloride
• PubChem CID: 172712098
• Molecular Formula: C31H43Cl2N5O2
• Molecular Weight: 588.62 g/mol
• Exact Mass: 587.28
• IUPAC Name: (3S)-1-but-2-ynyl-3-(cyclohexylmethyl)-9-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-1,4,9-triazaspiro[5.5]undecane-2,5-dione;dihydrochloride
• SMILES: CC#CCN1C(=O)[C@H](CC2CCCCC2)NC(=O)C12CCN(Cc1c(C)nn(-c3ccccc3)c1C)CC2.Cl.Cl
• InChI: InChI=1S/C31H41N5O2.2ClH/c1-4-5-18-35-29(37)28(21-25-12-8-6-9-13-25)32-30(38)31(35)16-19-34(20-17-31)22-27-23(2)33-36(24(27)3)26-14-10-7-11-15-26;;/h7,10-11,14-15,25,28H,6,8-9,12-13,16-22H2,1-3H3,(H,32,38);2*1H/t28-;;/m0../s1
• InChIKey: FJRHBDVREXWQSK-ZXVJYWQYSA-N
• XLogP: 4.99
• TPSA: 70.47 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	588.62
LogP ≤ 5	4.99
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of (3S)-1-but-2-ynyl-3-(cyclohexylmethyl)-9-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-1,4,9-triazaspiro[5.5]undecane-2,5-dione;dihydrochloride (CID 172712098) is (3S)-1-but-2-ynyl-3-(cyclohexylmethyl)-9-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-1,4,9-triazaspiro[5.5]undecane-2,5-dione;dihydrochloride.

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

The canonical SMILES for (3S)-1-but-2-ynyl-3-(cyclohexylmethyl)-9-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-1,4,9-triazaspiro[5.5]undecane-2,5-dione;dihydrochloride is CC#CCN1C(=O)[C@H](CC2CCCCC2)NC(=O)C12CCN(Cc1c(C)nn(-c3ccccc3)c1C)CC2.Cl.Cl.

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

The InChIKey is FJRHBDVREXWQSK-ZXVJYWQYSA-N. The full InChI is InChI=1S/C31H41N5O2.2ClH/c1-4-5-18-35-29(37)28(21-25-12-8-6-9-13-25)32-30(38)31(35)16-19-34(20-17-31)22-27-23(2)33-36(24(27)3)26-14-10-7-11-15-26;;/h7,10-11,14-15,25,28H,6,8-9,12-13,16-22H2,1-3H3,(H,32,38);2*1H/t28-;;/m0../s1.

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

(3S)-1-but-2-ynyl-3-(cyclohexylmethyl)-9-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-1,4,9-triazaspiro[5.5]undecane-2,5-dione;dihydrochloride has a molecular weight of 588.62 g/mol, XLogP of 4.99, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-1-but-2-ynyl-3-(cyclohexylmethyl)-9-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-1,4,9-triazaspiro[5.5]undecane-2,5-dione;dihydrochloride is sourced from PubChem (CID 172712098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).