3-methyl-8-[5-oxo-5-(2,4,5-trimethoxyphenyl)pentyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione

C22H31N3O6 — CID 18931144

IUPAC3-methyl-8-[5-oxo-5-(2,4,5-trimethoxyphenyl)pentyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione
SMILESCOc1cc(OC)c(C(=O)CCCCN2CCC3(CC2)NC(=O)N(C)C3=O)cc1OC
InChIInChI=1S/C22H31N3O6/c1-24-20(27)22(23-21(24)28)8-11-25(12-9-22)10-6-5-7-16(26)15-13-18(30-3)19(31-4)14-17(15)29-2/h13-14H,5-12H2,1-4H3,(H,23,28)
InChIKeyBOZUKMDGFNSXDP-UHFFFAOYSA-N
MW433.51 g/mol
LogP2.08
Rot. Bonds9

About 3-methyl-8-[5-oxo-5-(2,4,5-trimethoxyphenyl)pentyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione

3-methyl-8-[5-oxo-5-(2,4,5-trimethoxyphenyl)pentyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione (PubChem CID 18931144) has the molecular formula C22H31N3O6 and a molecular weight of 433.51 g/mol. Its IUPAC name is 3-methyl-8-[5-oxo-5-(2,4,5-trimethoxyphenyl)pentyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione.

Molecular Properties

Compound Name3-methyl-8-[5-oxo-5-(2,4,5-trimethoxyphenyl)pentyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione
PubChem CID18931144
Molecular FormulaC22H31N3O6
Molecular Weight433.51 g/mol
Exact Mass433.22
IUPAC Name3-methyl-8-[5-oxo-5-(2,4,5-trimethoxyphenyl)pentyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione
SMILESCOc1cc(OC)c(C(=O)CCCCN2CCC3(CC2)NC(=O)N(C)C3=O)cc1OC
InChIInChI=1S/C22H31N3O6/c1-24-20(27)22(23-21(24)28)8-11-25(12-9-22)10-6-5-7-16(26)15-13-18(30-3)19(31-4)14-17(15)29-2/h13-14H,5-12H2,1-4H3,(H,23,28)
InChIKeyBOZUKMDGFNSXDP-UHFFFAOYSA-N
XLogP2.08
TPSA97.41 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.51
LogP ≤ 52.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-8-[5-oxo-5-(2,4,5-trimethoxyphenyl)pentyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione?
The IUPAC name of 3-methyl-8-[5-oxo-5-(2,4,5-trimethoxyphenyl)pentyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione (CID 18931144) is 3-methyl-8-[5-oxo-5-(2,4,5-trimethoxyphenyl)pentyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione.
What is the SMILES notation for 3-methyl-8-[5-oxo-5-(2,4,5-trimethoxyphenyl)pentyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione?
The canonical SMILES for 3-methyl-8-[5-oxo-5-(2,4,5-trimethoxyphenyl)pentyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione is COc1cc(OC)c(C(=O)CCCCN2CCC3(CC2)NC(=O)N(C)C3=O)cc1OC.
What is the InChIKey of 3-methyl-8-[5-oxo-5-(2,4,5-trimethoxyphenyl)pentyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione?
The InChIKey is BOZUKMDGFNSXDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31N3O6/c1-24-20(27)22(23-21(24)28)8-11-25(12-9-22)10-6-5-7-16(26)15-13-18(30-3)19(31-4)14-17(15)29-2/h13-14H,5-12H2,1-4H3,(H,23,28).
What are the key properties of 3-methyl-8-[5-oxo-5-(2,4,5-trimethoxyphenyl)pentyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione?
3-methyl-8-[5-oxo-5-(2,4,5-trimethoxyphenyl)pentyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione has a molecular weight of 433.51 g/mol, XLogP of 2.08, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-8-[5-oxo-5-(2,4,5-trimethoxyphenyl)pentyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione is sourced from PubChem (CID 18931144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).