4-[4-[[(3S)-1-butyl-3-(cyclohexylmethyl)-2,5-dioxo-1,4,9-triazaspiro[5.5]undecan-9-yl]methyl]-3,5-dimethylpyrazol-1-yl]-N-[2-(dimethylamino)ethyl]-N-methylbenzenesulfonamide;trihydrochloride

C36H60Cl3N7O4S — CID 169427328

IUPAC4-[4-[[(3S)-1-butyl-3-(cyclohexylmethyl)-2,5-dioxo-1,4,9-triazaspiro[5.5]undecan-9-yl]methyl]-3,5-dimethylpyrazol-1-yl]-N-[2-(dimethylamino)ethyl]-N-methylbenzenesulfonamide;trihydrochloride
SMILESCCCCN1C(=O)[C@H](CC2CCCCC2)NC(=O)C12CCN(Cc1c(C)nn(-c3ccc(S(=O)(=O)N(C)CCN(C)C)cc3)c1C)CC2.Cl.Cl.Cl
InChIInChI=1S/C36H57N7O4S.3ClH/c1-7-8-20-42-34(44)33(25-29-12-10-9-11-13-29)37-35(45)36(42)18-21-41(22-19-36)26-32-27(2)38-43(28(32)3)30-14-16-31(17-15-30)48(46,47)40(6)24-23-39(4)5;;;/h14-17,29,33H,7-13,18-26H2,1-6H3,(H,37,45);3*1H/t33-;;;/m0.../s1
InChIKeyXAOUOBGLDWUMMQ-DTRMLQRISA-N
MW793.35 g/mol
LogP5.37
Rot. Bonds13

About 4-[4-[[(3S)-1-butyl-3-(cyclohexylmethyl)-2,5-dioxo-1,4,9-triazaspiro[5.5]undecan-9-yl]methyl]-3,5-dimethylpyrazol-1-yl]-N-[2-(dimethylamino)ethyl]-N-methylbenzenesulfonamide;trihydrochloride

4-[4-[[(3S)-1-butyl-3-(cyclohexylmethyl)-2,5-dioxo-1,4,9-triazaspiro[5.5]undecan-9-yl]methyl]-3,5-dimethylpyrazol-1-yl]-N-[2-(dimethylamino)ethyl]-N-methylbenzenesulfonamide;trihydrochloride (PubChem CID 169427328) has the molecular formula C36H60Cl3N7O4S and a molecular weight of 793.35 g/mol. Its IUPAC name is 4-[4-[[(3S)-1-butyl-3-(cyclohexylmethyl)-2,5-dioxo-1,4,9-triazaspiro[5.5]undecan-9-yl]methyl]-3,5-dimethylpyrazol-1-yl]-N-[2-(dimethylamino)ethyl]-N-methylbenzenesulfonamide;trihydrochloride.

Molecular Properties

Compound Name4-[4-[[(3S)-1-butyl-3-(cyclohexylmethyl)-2,5-dioxo-1,4,9-triazaspiro[5.5]undecan-9-yl]methyl]-3,5-dimethylpyrazol-1-yl]-N-[2-(dimethylamino)ethyl]-N-methylbenzenesulfonamide;trihydrochloride
PubChem CID169427328
Molecular FormulaC36H60Cl3N7O4S
Molecular Weight793.35 g/mol
Exact Mass791.35
IUPAC Name4-[4-[[(3S)-1-butyl-3-(cyclohexylmethyl)-2,5-dioxo-1,4,9-triazaspiro[5.5]undecan-9-yl]methyl]-3,5-dimethylpyrazol-1-yl]-N-[2-(dimethylamino)ethyl]-N-methylbenzenesulfonamide;trihydrochloride
SMILESCCCCN1C(=O)[C@H](CC2CCCCC2)NC(=O)C12CCN(Cc1c(C)nn(-c3ccc(S(=O)(=O)N(C)CCN(C)C)cc3)c1C)CC2.Cl.Cl.Cl
InChIInChI=1S/C36H57N7O4S.3ClH/c1-7-8-20-42-34(44)33(25-29-12-10-9-11-13-29)37-35(45)36(42)18-21-41(22-19-36)26-32-27(2)38-43(28(32)3)30-14-16-31(17-15-30)48(46,47)40(6)24-23-39(4)5;;;/h14-17,29,33H,7-13,18-26H2,1-6H3,(H,37,45);3*1H/t33-;;;/m0.../s1
InChIKeyXAOUOBGLDWUMMQ-DTRMLQRISA-N
XLogP5.37
TPSA111.09 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500793.35
LogP ≤ 55.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 4-[4-[[(3S)-1-butyl-3-(cyclohexylmethyl)-2,5-dioxo-1,4,9-triazaspiro[5.5]undecan-9-yl]methyl]-3,5-dimethylpyrazol-1-yl]-N-[2-(dimethylamino)ethyl]-N-methylbenzenesulfonamide;trihydrochloride with MolForge

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Related Compounds

(3R)-1-butyl-3-(cyclohexylmethyl)-9-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-1,4,9-triazaspiro[5.5]undecane-2,5-dione
CID 58715424
4-[4-[[(3S)-1-butyl-3-(cyclohexylmethyl)-2,5-dioxo-1,4,9-triazaspiro[5.5]undecan-9-yl]methyl]-3,5-dimethylpyrazol-1-yl]benzoic acid
CID 58715357
4-[4-[[(3S)-1-butyl-3-(2-methylpropyl)-2,5-dioxo-1,4,9-triazaspiro[5.5]undecan-9-yl]methyl]-3,5-dimethylpyrazol-1-yl]-N-(2-hydroxyethyl)-N-methylbenzenesulfonamide
CID 58715363
4-[4-[[1-butyl-3-[cyclohexyl(hydroxy)methyl]-2,5-dioxo-1,4,9-triazaspiro[5.5]undecan-9-yl]methyl]-3,5-dimethylpyrazol-1-yl]-N,N-dimethylbenzenesulfonamide
CID 23577546
(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
4-[4-[[(3S)-1-butyl-3-(2-methylpropyl)-2,5-dioxo-1,4,9-triazaspiro[5.5]undecan-9-yl]methyl]-3,5-dimethylpyrazol-1-yl]-N-[3-(dimethylamino)propyl]benzenesulfonamide;trihydrochloride
CID 172692511
4-[4-[[1-butyl-3-(2-methylpropyl)-2,5-dioxo-1,4,9-triazaspiro[5.5]undecan-9-yl]methyl]-3,5-dimethylpyrazol-1-yl]-N-[2-(dimethylamino)ethyl]benzenesulfonamide
CID 21064497
(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
(3S)-1-butyl-3-(cyclohexylmethyl)-9-[(1-cyclopentyl-3,5-dimethylpyrazol-4-yl)methyl]-1,4,9-triazaspiro[5.5]undecane-2,5-dione;dihydrochloride
CID 172711639
1-butyl-3-(cyclohexylmethyl)-9-[(1-cyclopentyl-3,5-dimethylpyrazol-4-yl)methyl]-1,4,9-triazaspiro[5.5]undecane-2,5-dione
CID 22135802
(3R)-1-butyl-9-[[3,5-dimethyl-1-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]pyrazol-4-yl]methyl]-3-[(1-hydroxycyclohexyl)methyl]-1,4,9-triazaspiro[5.5]undecane-2,5-dione;hydrochloride
CID 69412202
(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

Frequently Asked Questions

What is the IUPAC name of 4-[4-[[(3S)-1-butyl-3-(cyclohexylmethyl)-2,5-dioxo-1,4,9-triazaspiro[5.5]undecan-9-yl]methyl]-3,5-dimethylpyrazol-1-yl]-N-[2-(dimethylamino)ethyl]-N-methylbenzenesulfonamide;trihydrochloride?
The IUPAC name of 4-[4-[[(3S)-1-butyl-3-(cyclohexylmethyl)-2,5-dioxo-1,4,9-triazaspiro[5.5]undecan-9-yl]methyl]-3,5-dimethylpyrazol-1-yl]-N-[2-(dimethylamino)ethyl]-N-methylbenzenesulfonamide;trihydrochloride (CID 169427328) is 4-[4-[[(3S)-1-butyl-3-(cyclohexylmethyl)-2,5-dioxo-1,4,9-triazaspiro[5.5]undecan-9-yl]methyl]-3,5-dimethylpyrazol-1-yl]-N-[2-(dimethylamino)ethyl]-N-methylbenzenesulfonamide;trihydrochloride.
What is the SMILES notation for 4-[4-[[(3S)-1-butyl-3-(cyclohexylmethyl)-2,5-dioxo-1,4,9-triazaspiro[5.5]undecan-9-yl]methyl]-3,5-dimethylpyrazol-1-yl]-N-[2-(dimethylamino)ethyl]-N-methylbenzenesulfonamide;trihydrochloride?
The canonical SMILES for 4-[4-[[(3S)-1-butyl-3-(cyclohexylmethyl)-2,5-dioxo-1,4,9-triazaspiro[5.5]undecan-9-yl]methyl]-3,5-dimethylpyrazol-1-yl]-N-[2-(dimethylamino)ethyl]-N-methylbenzenesulfonamide;trihydrochloride is CCCCN1C(=O)[C@H](CC2CCCCC2)NC(=O)C12CCN(Cc1c(C)nn(-c3ccc(S(=O)(=O)N(C)CCN(C)C)cc3)c1C)CC2.Cl.Cl.Cl.
What is the InChIKey of 4-[4-[[(3S)-1-butyl-3-(cyclohexylmethyl)-2,5-dioxo-1,4,9-triazaspiro[5.5]undecan-9-yl]methyl]-3,5-dimethylpyrazol-1-yl]-N-[2-(dimethylamino)ethyl]-N-methylbenzenesulfonamide;trihydrochloride?
The InChIKey is XAOUOBGLDWUMMQ-DTRMLQRISA-N. The full InChI is InChI=1S/C36H57N7O4S.3ClH/c1-7-8-20-42-34(44)33(25-29-12-10-9-11-13-29)37-35(45)36(42)18-21-41(22-19-36)26-32-27(2)38-43(28(32)3)30-14-16-31(17-15-30)48(46,47)40(6)24-23-39(4)5;;;/h14-17,29,33H,7-13,18-26H2,1-6H3,(H,37,45);3*1H/t33-;;;/m0.../s1.
What are the key properties of 4-[4-[[(3S)-1-butyl-3-(cyclohexylmethyl)-2,5-dioxo-1,4,9-triazaspiro[5.5]undecan-9-yl]methyl]-3,5-dimethylpyrazol-1-yl]-N-[2-(dimethylamino)ethyl]-N-methylbenzenesulfonamide;trihydrochloride?
4-[4-[[(3S)-1-butyl-3-(cyclohexylmethyl)-2,5-dioxo-1,4,9-triazaspiro[5.5]undecan-9-yl]methyl]-3,5-dimethylpyrazol-1-yl]-N-[2-(dimethylamino)ethyl]-N-methylbenzenesulfonamide;trihydrochloride has a molecular weight of 793.35 g/mol, XLogP of 5.37, 13 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[[(3S)-1-butyl-3-(cyclohexylmethyl)-2,5-dioxo-1,4,9-triazaspiro[5.5]undecan-9-yl]methyl]-3,5-dimethylpyrazol-1-yl]-N-[2-(dimethylamino)ethyl]-N-methylbenzenesulfonamide;trihydrochloride is sourced from PubChem (CID 169427328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).