4-butyl-2-(2-methylsulfanylethyl)-3-oxo-1,4,8-triazaspiro[4.5]decane-8-carboxylic acid;1,2,3-trimethoxybenzene

C24H39N3O6S — CID 160567625

IUPAC4-butyl-2-(2-methylsulfanylethyl)-3-oxo-1,4,8-triazaspiro[4.5]decane-8-carboxylic acid;1,2,3-trimethoxybenzene
SMILESCCCCN1C(=O)C(CCSC)NC12CCN(C(=O)O)CC2.COc1cccc(OC)c1OC
InChIInChI=1S/C15H27N3O3S.C9H12O3/c1-3-4-8-18-13(19)12(5-11-22-2)16-15(18)6-9-17(10-7-15)14(20)21;1-10-7-5-4-6-8(11-2)9(7)12-3/h12,16H,3-11H2,1-2H3,(H,20,21);4-6H,1-3H3
InChIKeyRADCSSXPQUXSHD-UHFFFAOYSA-N
MW497.66 g/mol
LogP3.52
Rot. Bonds9

About 4-butyl-2-(2-methylsulfanylethyl)-3-oxo-1,4,8-triazaspiro[4.5]decane-8-carboxylic acid;1,2,3-trimethoxybenzene

4-butyl-2-(2-methylsulfanylethyl)-3-oxo-1,4,8-triazaspiro[4.5]decane-8-carboxylic acid;1,2,3-trimethoxybenzene (PubChem CID 160567625) has the molecular formula C24H39N3O6S and a molecular weight of 497.66 g/mol. Its IUPAC name is 4-butyl-2-(2-methylsulfanylethyl)-3-oxo-1,4,8-triazaspiro[4.5]decane-8-carboxylic acid;1,2,3-trimethoxybenzene.

Molecular Properties

Compound Name4-butyl-2-(2-methylsulfanylethyl)-3-oxo-1,4,8-triazaspiro[4.5]decane-8-carboxylic acid;1,2,3-trimethoxybenzene
PubChem CID160567625
Molecular FormulaC24H39N3O6S
Molecular Weight497.66 g/mol
Exact Mass497.26
IUPAC Name4-butyl-2-(2-methylsulfanylethyl)-3-oxo-1,4,8-triazaspiro[4.5]decane-8-carboxylic acid;1,2,3-trimethoxybenzene
SMILESCCCCN1C(=O)C(CCSC)NC12CCN(C(=O)O)CC2.COc1cccc(OC)c1OC
InChIInChI=1S/C15H27N3O3S.C9H12O3/c1-3-4-8-18-13(19)12(5-11-22-2)16-15(18)6-9-17(10-7-15)14(20)21;1-10-7-5-4-6-8(11-2)9(7)12-3/h12,16H,3-11H2,1-2H3,(H,20,21);4-6H,1-3H3
InChIKeyRADCSSXPQUXSHD-UHFFFAOYSA-N
XLogP3.52
TPSA100.57 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.66
LogP ≤ 53.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-butyl-2-(2-methylsulfanylethyl)-3-oxo-1,4,8-triazaspiro[4.5]decane-8-carboxylic acid;1,2,3-trimethoxybenzene?
The IUPAC name of 4-butyl-2-(2-methylsulfanylethyl)-3-oxo-1,4,8-triazaspiro[4.5]decane-8-carboxylic acid;1,2,3-trimethoxybenzene (CID 160567625) is 4-butyl-2-(2-methylsulfanylethyl)-3-oxo-1,4,8-triazaspiro[4.5]decane-8-carboxylic acid;1,2,3-trimethoxybenzene.
What is the SMILES notation for 4-butyl-2-(2-methylsulfanylethyl)-3-oxo-1,4,8-triazaspiro[4.5]decane-8-carboxylic acid;1,2,3-trimethoxybenzene?
The canonical SMILES for 4-butyl-2-(2-methylsulfanylethyl)-3-oxo-1,4,8-triazaspiro[4.5]decane-8-carboxylic acid;1,2,3-trimethoxybenzene is CCCCN1C(=O)C(CCSC)NC12CCN(C(=O)O)CC2.COc1cccc(OC)c1OC.
What is the InChIKey of 4-butyl-2-(2-methylsulfanylethyl)-3-oxo-1,4,8-triazaspiro[4.5]decane-8-carboxylic acid;1,2,3-trimethoxybenzene?
The InChIKey is RADCSSXPQUXSHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H27N3O3S.C9H12O3/c1-3-4-8-18-13(19)12(5-11-22-2)16-15(18)6-9-17(10-7-15)14(20)21;1-10-7-5-4-6-8(11-2)9(7)12-3/h12,16H,3-11H2,1-2H3,(H,20,21);4-6H,1-3H3.
What are the key properties of 4-butyl-2-(2-methylsulfanylethyl)-3-oxo-1,4,8-triazaspiro[4.5]decane-8-carboxylic acid;1,2,3-trimethoxybenzene?
4-butyl-2-(2-methylsulfanylethyl)-3-oxo-1,4,8-triazaspiro[4.5]decane-8-carboxylic acid;1,2,3-trimethoxybenzene has a molecular weight of 497.66 g/mol, XLogP of 3.52, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-butyl-2-(2-methylsulfanylethyl)-3-oxo-1,4,8-triazaspiro[4.5]decane-8-carboxylic acid;1,2,3-trimethoxybenzene is sourced from PubChem (CID 160567625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).