(3R)-1-butyl-3-[(R)-cyclohexyl(hydroxy)methyl]-1,4,9-triazaspiro[5.5]undecane-2,5-dione;methanesulfonic acid

C20H37N3O6S — CID 87734050

IUPAC(3R)-1-butyl-3-[(R)-cyclohexyl(hydroxy)methyl]-1,4,9-triazaspiro[5.5]undecane-2,5-dione;methanesulfonic acid
SMILESCCCCN1C(=O)[C@@H]([C@H](O)C2CCCCC2)NC(=O)C12CCNCC2.CS(=O)(=O)O
InChIInChI=1S/C19H33N3O3.CH4O3S/c1-2-3-13-22-17(24)15(16(23)14-7-5-4-6-8-14)21-18(25)19(22)9-11-20-12-10-19;1-5(2,3)4/h14-16,20,23H,2-13H2,1H3,(H,21,25);1H3,(H,2,3,4)/t15-,16-;/m1./s1
InChIKeyNIKSCDNCECXRLE-QNBGGDODSA-N
MW447.60 g/mol
LogP0.68
Rot. Bonds5

About (3R)-1-butyl-3-[(R)-cyclohexyl(hydroxy)methyl]-1,4,9-triazaspiro[5.5]undecane-2,5-dione;methanesulfonic acid

(3R)-1-butyl-3-[(R)-cyclohexyl(hydroxy)methyl]-1,4,9-triazaspiro[5.5]undecane-2,5-dione;methanesulfonic acid (PubChem CID 87734050) has the molecular formula C20H37N3O6S and a molecular weight of 447.60 g/mol. Its IUPAC name is (3R)-1-butyl-3-[(R)-cyclohexyl(hydroxy)methyl]-1,4,9-triazaspiro[5.5]undecane-2,5-dione;methanesulfonic acid.

Molecular Properties

Compound Name(3R)-1-butyl-3-[(R)-cyclohexyl(hydroxy)methyl]-1,4,9-triazaspiro[5.5]undecane-2,5-dione;methanesulfonic acid
PubChem CID87734050
Molecular FormulaC20H37N3O6S
Molecular Weight447.60 g/mol
Exact Mass447.24
IUPAC Name(3R)-1-butyl-3-[(R)-cyclohexyl(hydroxy)methyl]-1,4,9-triazaspiro[5.5]undecane-2,5-dione;methanesulfonic acid
SMILESCCCCN1C(=O)[C@@H]([C@H](O)C2CCCCC2)NC(=O)C12CCNCC2.CS(=O)(=O)O
InChIInChI=1S/C19H33N3O3.CH4O3S/c1-2-3-13-22-17(24)15(16(23)14-7-5-4-6-8-14)21-18(25)19(22)9-11-20-12-10-19;1-5(2,3)4/h14-16,20,23H,2-13H2,1H3,(H,21,25);1H3,(H,2,3,4)/t15-,16-;/m1./s1
InChIKeyNIKSCDNCECXRLE-QNBGGDODSA-N
XLogP0.68
TPSA136.04 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.60
LogP ≤ 50.68
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3R)-1-butyl-3-[(R)-cyclohexyl(hydroxy)methyl]-1,4,9-triazaspiro[5.5]undecane-2,5-dione;methanesulfonic acid?
The IUPAC name of (3R)-1-butyl-3-[(R)-cyclohexyl(hydroxy)methyl]-1,4,9-triazaspiro[5.5]undecane-2,5-dione;methanesulfonic acid (CID 87734050) is (3R)-1-butyl-3-[(R)-cyclohexyl(hydroxy)methyl]-1,4,9-triazaspiro[5.5]undecane-2,5-dione;methanesulfonic acid.
What is the SMILES notation for (3R)-1-butyl-3-[(R)-cyclohexyl(hydroxy)methyl]-1,4,9-triazaspiro[5.5]undecane-2,5-dione;methanesulfonic acid?
The canonical SMILES for (3R)-1-butyl-3-[(R)-cyclohexyl(hydroxy)methyl]-1,4,9-triazaspiro[5.5]undecane-2,5-dione;methanesulfonic acid is CCCCN1C(=O)[C@@H]([C@H](O)C2CCCCC2)NC(=O)C12CCNCC2.CS(=O)(=O)O.
What is the InChIKey of (3R)-1-butyl-3-[(R)-cyclohexyl(hydroxy)methyl]-1,4,9-triazaspiro[5.5]undecane-2,5-dione;methanesulfonic acid?
The InChIKey is NIKSCDNCECXRLE-QNBGGDODSA-N. The full InChI is InChI=1S/C19H33N3O3.CH4O3S/c1-2-3-13-22-17(24)15(16(23)14-7-5-4-6-8-14)21-18(25)19(22)9-11-20-12-10-19;1-5(2,3)4/h14-16,20,23H,2-13H2,1H3,(H,21,25);1H3,(H,2,3,4)/t15-,16-;/m1./s1.
What are the key properties of (3R)-1-butyl-3-[(R)-cyclohexyl(hydroxy)methyl]-1,4,9-triazaspiro[5.5]undecane-2,5-dione;methanesulfonic acid?
(3R)-1-butyl-3-[(R)-cyclohexyl(hydroxy)methyl]-1,4,9-triazaspiro[5.5]undecane-2,5-dione;methanesulfonic acid has a molecular weight of 447.60 g/mol, XLogP of 0.68, 5 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-1-butyl-3-[(R)-cyclohexyl(hydroxy)methyl]-1,4,9-triazaspiro[5.5]undecane-2,5-dione;methanesulfonic acid is sourced from PubChem (CID 87734050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).