(3S)-1-butyl-3-(cyclohexylmethyl)-9-[[4-(4-methylsulfinylphenoxy)phenyl]methyl]-1,4,9-triazaspiro[5.5]undecane-2,5-dione;hydrochloride

C33H46ClN3O4S — CID 23577505

About (3S)-1-butyl-3-(cyclohexylmethyl)-9-[[4-(4-methylsulfinylphenoxy)phenyl]methyl]-1,4,9-triazaspiro[5.5]undecane-2,5-dione;hydrochloride

(3S)-1-butyl-3-(cyclohexylmethyl)-9-[[4-(4-methylsulfinylphenoxy)phenyl]methyl]-1,4,9-triazaspiro[5.5]undecane-2,5-dione;hydrochloride (PubChem CID 23577505) has the molecular formula C33H46ClN3O4S and a molecular weight of 616.27 g/mol. Its IUPAC name is (3S)-1-butyl-3-(cyclohexylmethyl)-9-[[4-(4-methylsulfinylphenoxy)phenyl]methyl]-1,4,9-triazaspiro[5.5]undecane-2,5-dione;hydrochloride.

Molecular Properties

• Compound Name: (3S)-1-butyl-3-(cyclohexylmethyl)-9-[[4-(4-methylsulfinylphenoxy)phenyl]methyl]-1,4,9-triazaspiro[5.5]undecane-2,5-dione;hydrochloride
• PubChem CID: 23577505
• Molecular Formula: C33H46ClN3O4S
• Molecular Weight: 616.27 g/mol
• Exact Mass: 615.29
• IUPAC Name: (3S)-1-butyl-3-(cyclohexylmethyl)-9-[[4-(4-methylsulfinylphenoxy)phenyl]methyl]-1,4,9-triazaspiro[5.5]undecane-2,5-dione;hydrochloride
• SMILES: CCCCN1C(=O)[C@H](CC2CCCCC2)NC(=O)C12CCN(Cc1ccc(Oc3ccc(S(C)=O)cc3)cc1)CC2.Cl
• InChI: InChI=1S/C33H45N3O4S.ClH/c1-3-4-20-36-31(37)30(23-25-8-6-5-7-9-25)34-32(38)33(36)18-21-35(22-19-33)24-26-10-12-27(13-11-26)40-28-14-16-29(17-15-28)41(2)39;/h10-17,25,30H,3-9,18-24H2,1-2H3,(H,34,38);1H/t30-,41?;/m0./s1
• InChIKey: GIZGIUHQIGTYJY-YXYFEJSZSA-N
• XLogP: 6.07
• TPSA: 78.95 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	616.27
LogP ≤ 5	6.07
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-[[4-(4-methylsulfinylphenoxy)phenyl]methyl]-1,4,9-triazaspiro[5.5]undecane-2,5-dione;hydrochloride?

The IUPAC name of (3S)-1-butyl-3-(cyclohexylmethyl)-9-[[4-(4-methylsulfinylphenoxy)phenyl]methyl]-1,4,9-triazaspiro[5.5]undecane-2,5-dione;hydrochloride (CID 23577505) is (3S)-1-butyl-3-(cyclohexylmethyl)-9-[[4-(4-methylsulfinylphenoxy)phenyl]methyl]-1,4,9-triazaspiro[5.5]undecane-2,5-dione;hydrochloride.

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

The canonical SMILES for (3S)-1-butyl-3-(cyclohexylmethyl)-9-[[4-(4-methylsulfinylphenoxy)phenyl]methyl]-1,4,9-triazaspiro[5.5]undecane-2,5-dione;hydrochloride is CCCCN1C(=O)[C@H](CC2CCCCC2)NC(=O)C12CCN(Cc1ccc(Oc3ccc(S(C)=O)cc3)cc1)CC2.Cl.

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

The InChIKey is GIZGIUHQIGTYJY-YXYFEJSZSA-N. The full InChI is InChI=1S/C33H45N3O4S.ClH/c1-3-4-20-36-31(37)30(23-25-8-6-5-7-9-25)34-32(38)33(36)18-21-35(22-19-33)24-26-10-12-27(13-11-26)40-28-14-16-29(17-15-28)41(2)39;/h10-17,25,30H,3-9,18-24H2,1-2H3,(H,34,38);1H/t30-,41?;/m0./s1.

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

(3S)-1-butyl-3-(cyclohexylmethyl)-9-[[4-(4-methylsulfinylphenoxy)phenyl]methyl]-1,4,9-triazaspiro[5.5]undecane-2,5-dione;hydrochloride has a molecular weight of 616.27 g/mol, XLogP of 6.07, 10 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-[[4-(4-methylsulfinylphenoxy)phenyl]methyl]-1,4,9-triazaspiro[5.5]undecane-2,5-dione;hydrochloride is sourced from PubChem (CID 23577505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).