(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

C36H56ClN7O5S — CID 69412202

IUPAC(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
SMILESCCCCN1C(=O)[C@@H](CC2(O)CCCCC2)NC(=O)C12CCN(Cc1c(C)nn(-c3ccc(S(=O)(=O)N4CCN(C)CC4)cc3)c1C)CC2.Cl
InChIInChI=1S/C36H55N7O5S.ClH/c1-5-6-18-42-33(44)32(25-35(46)14-8-7-9-15-35)37-34(45)36(42)16-19-40(20-17-36)26-31-27(2)38-43(28(31)3)29-10-12-30(13-11-29)49(47,48)41-23-21-39(4)22-24-41;/h10-13,32,46H,5-9,14-26H2,1-4H3,(H,37,45);1H/t32-;/m1./s1
InChIKeyOZMBXGUQPMQICI-RYWNGCACSA-N
MW734.41 g/mol
LogP3.39
Rot. Bonds10

About (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

(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 (PubChem CID 69412202) has the molecular formula C36H56ClN7O5S and a molecular weight of 734.41 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID69412202
Molecular FormulaC36H56ClN7O5S
Molecular Weight734.41 g/mol
Exact Mass733.38
IUPAC Name(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
SMILESCCCCN1C(=O)[C@@H](CC2(O)CCCCC2)NC(=O)C12CCN(Cc1c(C)nn(-c3ccc(S(=O)(=O)N4CCN(C)CC4)cc3)c1C)CC2.Cl
InChIInChI=1S/C36H55N7O5S.ClH/c1-5-6-18-42-33(44)32(25-35(46)14-8-7-9-15-35)37-34(45)36(42)16-19-40(20-17-36)26-31-27(2)38-43(28(31)3)29-10-12-30(13-11-29)49(47,48)41-23-21-39(4)22-24-41;/h10-13,32,46H,5-9,14-26H2,1-4H3,(H,37,45);1H/t32-;/m1./s1
InChIKeyOZMBXGUQPMQICI-RYWNGCACSA-N
XLogP3.39
TPSA131.32 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms50
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500734.41
LogP ≤ 53.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze (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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CCCCN1C(=O)[C@@H](CC2(O)CCCCC2)NC(=O)C12CCN(Cc1c(C)nn(-c3ccc(S(=O)(=O)N4CCN(C)CC4)cc3)c1C)CC2.Cl.
What is the InChIKey of (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?
The InChIKey is OZMBXGUQPMQICI-RYWNGCACSA-N. The full InChI is InChI=1S/C36H55N7O5S.ClH/c1-5-6-18-42-33(44)32(25-35(46)14-8-7-9-15-35)37-34(45)36(42)16-19-40(20-17-36)26-31-27(2)38-43(28(31)3)29-10-12-30(13-11-29)49(47,48)41-23-21-39(4)22-24-41;/h10-13,32,46H,5-9,14-26H2,1-4H3,(H,37,45);1H/t32-;/m1./s1.
What are the key properties of (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?
(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 has a molecular weight of 734.41 g/mol, XLogP of 3.39, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 69412202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).