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

C31H53Cl2N5O2 — CID 172766006

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

(3S)-1-butyl-9-[(1-cyclohexyl-3,5-dimethylpyrazol-4-yl)methyl]-3-(cyclohexylmethyl)-1,4,9-triazaspiro[5.5]undecane-2,5-dione;dihydrochloride (PubChem CID 172766006) has the molecular formula C31H53Cl2N5O2 and a molecular weight of 598.70 g/mol. Its IUPAC name is (3S)-1-butyl-9-[(1-cyclohexyl-3,5-dimethylpyrazol-4-yl)methyl]-3-(cyclohexylmethyl)-1,4,9-triazaspiro[5.5]undecane-2,5-dione;dihydrochloride.

Molecular Properties

• Compound Name: (3S)-1-butyl-9-[(1-cyclohexyl-3,5-dimethylpyrazol-4-yl)methyl]-3-(cyclohexylmethyl)-1,4,9-triazaspiro[5.5]undecane-2,5-dione;dihydrochloride
• PubChem CID: 172766006
• Molecular Formula: C31H53Cl2N5O2
• Molecular Weight: 598.70 g/mol
• Exact Mass: 597.36
• IUPAC Name: (3S)-1-butyl-9-[(1-cyclohexyl-3,5-dimethylpyrazol-4-yl)methyl]-3-(cyclohexylmethyl)-1,4,9-triazaspiro[5.5]undecane-2,5-dione;dihydrochloride
• SMILES: CCCCN1C(=O)[C@H](CC2CCCCC2)NC(=O)C12CCN(Cc1c(C)nn(C3CCCCC3)c1C)CC2.Cl.Cl
• InChI: InChI=1S/C31H51N5O2.2ClH/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;;/h25-26,28H,4-22H2,1-3H3,(H,32,38);2*1H/t28-;;/m0../s1
• InChIKey: MHYZWTZRNILSDE-ZXVJYWQYSA-N
• XLogP: 6.28
• TPSA: 70.47 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	598.70
LogP ≤ 5	6.28
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of (3S)-1-butyl-9-[(1-cyclohexyl-3,5-dimethylpyrazol-4-yl)methyl]-3-(cyclohexylmethyl)-1,4,9-triazaspiro[5.5]undecane-2,5-dione;dihydrochloride (CID 172766006) is (3S)-1-butyl-9-[(1-cyclohexyl-3,5-dimethylpyrazol-4-yl)methyl]-3-(cyclohexylmethyl)-1,4,9-triazaspiro[5.5]undecane-2,5-dione;dihydrochloride.

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

The canonical SMILES for (3S)-1-butyl-9-[(1-cyclohexyl-3,5-dimethylpyrazol-4-yl)methyl]-3-(cyclohexylmethyl)-1,4,9-triazaspiro[5.5]undecane-2,5-dione;dihydrochloride is CCCCN1C(=O)[C@H](CC2CCCCC2)NC(=O)C12CCN(Cc1c(C)nn(C3CCCCC3)c1C)CC2.Cl.Cl.

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

The InChIKey is MHYZWTZRNILSDE-ZXVJYWQYSA-N. The full InChI is InChI=1S/C31H51N5O2.2ClH/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;;/h25-26,28H,4-22H2,1-3H3,(H,32,38);2*1H/t28-;;/m0../s1.

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

(3S)-1-butyl-9-[(1-cyclohexyl-3,5-dimethylpyrazol-4-yl)methyl]-3-(cyclohexylmethyl)-1,4,9-triazaspiro[5.5]undecane-2,5-dione;dihydrochloride has a molecular weight of 598.70 g/mol, XLogP of 6.28, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-1-butyl-9-[(1-cyclohexyl-3,5-dimethylpyrazol-4-yl)methyl]-3-(cyclohexylmethyl)-1,4,9-triazaspiro[5.5]undecane-2,5-dione;dihydrochloride is sourced from PubChem (CID 172766006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).