1-butyl-3-[cyclohexyl(hydroxy)methyl]-9-[[4-(4-methylsulfonylphenoxy)phenyl]methyl]-1,4,9-triazaspiro[5.5]undecane-2,5-dione

C33H45N3O6S — CID 22136099

IUPAC1-butyl-3-[cyclohexyl(hydroxy)methyl]-9-[[4-(4-methylsulfonylphenoxy)phenyl]methyl]-1,4,9-triazaspiro[5.5]undecane-2,5-dione
SMILESCCCCN1C(=O)C(C(O)C2CCCCC2)NC(=O)C12CCN(Cc1ccc(Oc3ccc(S(C)(=O)=O)cc3)cc1)CC2
InChIInChI=1S/C33H45N3O6S/c1-3-4-20-36-31(38)29(30(37)25-8-6-5-7-9-25)34-32(39)33(36)18-21-35(22-19-33)23-24-10-12-26(13-11-24)42-27-14-16-28(17-15-27)43(2,40)41/h10-17,25,29-30,37H,3-9,18-23H2,1-2H3,(H,34,39)
InChIKeyKUQWDXNDCYWMHU-UHFFFAOYSA-N
MW611.81 g/mol
LogP4.29
Rot. Bonds10

About 1-butyl-3-[cyclohexyl(hydroxy)methyl]-9-[[4-(4-methylsulfonylphenoxy)phenyl]methyl]-1,4,9-triazaspiro[5.5]undecane-2,5-dione

1-butyl-3-[cyclohexyl(hydroxy)methyl]-9-[[4-(4-methylsulfonylphenoxy)phenyl]methyl]-1,4,9-triazaspiro[5.5]undecane-2,5-dione (PubChem CID 22136099) has the molecular formula C33H45N3O6S and a molecular weight of 611.81 g/mol. Its IUPAC name is 1-butyl-3-[cyclohexyl(hydroxy)methyl]-9-[[4-(4-methylsulfonylphenoxy)phenyl]methyl]-1,4,9-triazaspiro[5.5]undecane-2,5-dione.

Molecular Properties

Compound Name1-butyl-3-[cyclohexyl(hydroxy)methyl]-9-[[4-(4-methylsulfonylphenoxy)phenyl]methyl]-1,4,9-triazaspiro[5.5]undecane-2,5-dione
PubChem CID22136099
Molecular FormulaC33H45N3O6S
Molecular Weight611.81 g/mol
Exact Mass611.30
IUPAC Name1-butyl-3-[cyclohexyl(hydroxy)methyl]-9-[[4-(4-methylsulfonylphenoxy)phenyl]methyl]-1,4,9-triazaspiro[5.5]undecane-2,5-dione
SMILESCCCCN1C(=O)C(C(O)C2CCCCC2)NC(=O)C12CCN(Cc1ccc(Oc3ccc(S(C)(=O)=O)cc3)cc1)CC2
InChIInChI=1S/C33H45N3O6S/c1-3-4-20-36-31(38)29(30(37)25-8-6-5-7-9-25)34-32(39)33(36)18-21-35(22-19-33)23-24-10-12-26(13-11-24)42-27-14-16-28(17-15-27)43(2,40)41/h10-17,25,29-30,37H,3-9,18-23H2,1-2H3,(H,34,39)
InChIKeyKUQWDXNDCYWMHU-UHFFFAOYSA-N
XLogP4.29
TPSA116.25 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500611.81
LogP ≤ 54.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

(3S)-1-butyl-3-[(R)-cyclohexyl(hydroxy)methyl]-9-[(4-phenoxyphenyl)methyl]-1,4,9-triazaspiro[5.5]undecane-2,5-dione
CID 23412507
(3R)-1-butyl-3-[(R)-cyclohexyl(hydroxy)methyl]-9-[[4-[4-(hydroxymethyl)phenoxy]phenyl]methyl]-1,4,9-triazaspiro[5.5]undecane-2,5-dione
CID 58635502
1-butyl-3-[cyclohexyl(hydroxy)methyl]-9-[[4-(4-fluorophenoxy)phenyl]methyl]-1,4,9-triazaspiro[5.5]undecane-2,5-dione
CID 22136001
1-butyl-3-[cyclohexyl(hydroxy)methyl]-9-[[4-(4-methoxyphenoxy)phenyl]methyl]-1,4,9-triazaspiro[5.5]undecane-2,5-dione
CID 22136046
1-butyl-3-[cyclohexyl(hydroxy)methyl]-9-[[4-(4-methoxyphenoxy)phenyl]methyl]-1,4,9-triazaspiro[5.5]undecane-2,5-dione;hydrochloride
CID 22136163
(3R)-1-butyl-9-[[4-(4-chlorophenoxy)phenyl]methyl]-3-[(R)-cyclohexyl(hydroxy)methyl]-1,4,9-triazaspiro[5.5]undecane-2,5-dione;hydrochloride
CID 23577363
(3R)-1-butyl-3-[(R)-cyclohexyl(hydroxy)methyl]-9-[[4-(1-oxidopyridin-1-ium-3-yl)oxyphenyl]methyl]-1,4,9-triazaspiro[5.5]undecane-2,5-dione
CID 58635406
(3R)-1-butyl-3-[(R)-cyclohexyl(hydroxy)methyl]-9-[[4-(4-methylsulfanylphenoxy)phenyl]methyl]-1,4,9-triazaspiro[5.5]undecane-2,5-dione
CID 69412111
4-[4-[[1-butyl-3-[cyclopentyl(hydroxy)methyl]-2,5-dioxo-1,4,9-triazaspiro[5.5]undecan-9-yl]methyl]phenoxy]benzoic acid
CID 22135988
3-[(R)-cyclohexyl(hydroxy)methyl]-9-[[4-(4-iodophenoxy)phenyl]methyl]-1-pentyl-1,4,9-triazaspiro[5.5]undecane-2,5-dione
CID 71095302
4-[4-[[(3R)-1-butyl-3-[(R)-cyclobutyl(hydroxy)methyl]-2,5-dioxo-1,4,9-triazaspiro[5.5]undecan-9-yl]methyl]phenoxy]benzoic acid
CID 56661524
(3S)-1-butyl-3-(cyclohexylmethyl)-9-[[4-(4-methylsulfonylphenoxy)phenyl]methyl]-1,4,9-triazaspiro[5.5]undecane-2,5-dione
CID 23577508

Frequently Asked Questions

What is the IUPAC name of 1-butyl-3-[cyclohexyl(hydroxy)methyl]-9-[[4-(4-methylsulfonylphenoxy)phenyl]methyl]-1,4,9-triazaspiro[5.5]undecane-2,5-dione?
The IUPAC name of 1-butyl-3-[cyclohexyl(hydroxy)methyl]-9-[[4-(4-methylsulfonylphenoxy)phenyl]methyl]-1,4,9-triazaspiro[5.5]undecane-2,5-dione (CID 22136099) is 1-butyl-3-[cyclohexyl(hydroxy)methyl]-9-[[4-(4-methylsulfonylphenoxy)phenyl]methyl]-1,4,9-triazaspiro[5.5]undecane-2,5-dione.
What is the SMILES notation for 1-butyl-3-[cyclohexyl(hydroxy)methyl]-9-[[4-(4-methylsulfonylphenoxy)phenyl]methyl]-1,4,9-triazaspiro[5.5]undecane-2,5-dione?
The canonical SMILES for 1-butyl-3-[cyclohexyl(hydroxy)methyl]-9-[[4-(4-methylsulfonylphenoxy)phenyl]methyl]-1,4,9-triazaspiro[5.5]undecane-2,5-dione is CCCCN1C(=O)C(C(O)C2CCCCC2)NC(=O)C12CCN(Cc1ccc(Oc3ccc(S(C)(=O)=O)cc3)cc1)CC2.
What is the InChIKey of 1-butyl-3-[cyclohexyl(hydroxy)methyl]-9-[[4-(4-methylsulfonylphenoxy)phenyl]methyl]-1,4,9-triazaspiro[5.5]undecane-2,5-dione?
The InChIKey is KUQWDXNDCYWMHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H45N3O6S/c1-3-4-20-36-31(38)29(30(37)25-8-6-5-7-9-25)34-32(39)33(36)18-21-35(22-19-33)23-24-10-12-26(13-11-24)42-27-14-16-28(17-15-27)43(2,40)41/h10-17,25,29-30,37H,3-9,18-23H2,1-2H3,(H,34,39).
What are the key properties of 1-butyl-3-[cyclohexyl(hydroxy)methyl]-9-[[4-(4-methylsulfonylphenoxy)phenyl]methyl]-1,4,9-triazaspiro[5.5]undecane-2,5-dione?
1-butyl-3-[cyclohexyl(hydroxy)methyl]-9-[[4-(4-methylsulfonylphenoxy)phenyl]methyl]-1,4,9-triazaspiro[5.5]undecane-2,5-dione has a molecular weight of 611.81 g/mol, XLogP of 4.29, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-3-[cyclohexyl(hydroxy)methyl]-9-[[4-(4-methylsulfonylphenoxy)phenyl]methyl]-1,4,9-triazaspiro[5.5]undecane-2,5-dione is sourced from PubChem (CID 22136099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).