3-(2,5-dimethylphenyl)-4-hydroxy-8-methoxy-1-azaspiro[4.5]dec-3-en-2-one

C36H46N2O6 — CID 169451318

IUPAC3-(2,5-dimethylphenyl)-4-hydroxy-8-methoxy-1-azaspiro[4.5]dec-3-en-2-one
SMILESCOC1CCC2(CC1)NC(=O)C(c1cc(C)ccc1C)=C2O.COC1CCC2(CC1)NC(=O)C(c1cc(C)ccc1C)=C2O
InChIInChI=1S/2C18H23NO3/c2*1-11-4-5-12(2)14(10-11)15-16(20)18(19-17(15)21)8-6-13(22-3)7-9-18/h2*4-5,10,13,20H,6-9H2,1-3H3,(H,19,21)
InChIKeyXHRCDIQGPNLTLX-UHFFFAOYSA-N
MW602.77 g/mol
LogP6.06
Rot. Bonds4

About 3-(2,5-dimethylphenyl)-4-hydroxy-8-methoxy-1-azaspiro[4.5]dec-3-en-2-one

3-(2,5-dimethylphenyl)-4-hydroxy-8-methoxy-1-azaspiro[4.5]dec-3-en-2-one (PubChem CID 169451318) has the molecular formula C36H46N2O6 and a molecular weight of 602.77 g/mol. Its IUPAC name is 3-(2,5-dimethylphenyl)-4-hydroxy-8-methoxy-1-azaspiro[4.5]dec-3-en-2-one.

Molecular Properties

Compound Name3-(2,5-dimethylphenyl)-4-hydroxy-8-methoxy-1-azaspiro[4.5]dec-3-en-2-one
PubChem CID169451318
Molecular FormulaC36H46N2O6
Molecular Weight602.77 g/mol
Exact Mass602.34
IUPAC Name3-(2,5-dimethylphenyl)-4-hydroxy-8-methoxy-1-azaspiro[4.5]dec-3-en-2-one
SMILESCOC1CCC2(CC1)NC(=O)C(c1cc(C)ccc1C)=C2O.COC1CCC2(CC1)NC(=O)C(c1cc(C)ccc1C)=C2O
InChIInChI=1S/2C18H23NO3/c2*1-11-4-5-12(2)14(10-11)15-16(20)18(19-17(15)21)8-6-13(22-3)7-9-18/h2*4-5,10,13,20H,6-9H2,1-3H3,(H,19,21)
InChIKeyXHRCDIQGPNLTLX-UHFFFAOYSA-N
XLogP6.06
TPSA117.12 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500602.77
LogP ≤ 56.06
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-(2,5-dimethylphenyl)-4-hydroxy-8-methoxy-1-azaspiro[4.5]dec-3-en-2-one?
The IUPAC name of 3-(2,5-dimethylphenyl)-4-hydroxy-8-methoxy-1-azaspiro[4.5]dec-3-en-2-one (CID 169451318) is 3-(2,5-dimethylphenyl)-4-hydroxy-8-methoxy-1-azaspiro[4.5]dec-3-en-2-one.
What is the SMILES notation for 3-(2,5-dimethylphenyl)-4-hydroxy-8-methoxy-1-azaspiro[4.5]dec-3-en-2-one?
The canonical SMILES for 3-(2,5-dimethylphenyl)-4-hydroxy-8-methoxy-1-azaspiro[4.5]dec-3-en-2-one is COC1CCC2(CC1)NC(=O)C(c1cc(C)ccc1C)=C2O.COC1CCC2(CC1)NC(=O)C(c1cc(C)ccc1C)=C2O.
What is the InChIKey of 3-(2,5-dimethylphenyl)-4-hydroxy-8-methoxy-1-azaspiro[4.5]dec-3-en-2-one?
The InChIKey is XHRCDIQGPNLTLX-UHFFFAOYSA-N. The full InChI is InChI=1S/2C18H23NO3/c2*1-11-4-5-12(2)14(10-11)15-16(20)18(19-17(15)21)8-6-13(22-3)7-9-18/h2*4-5,10,13,20H,6-9H2,1-3H3,(H,19,21).
What are the key properties of 3-(2,5-dimethylphenyl)-4-hydroxy-8-methoxy-1-azaspiro[4.5]dec-3-en-2-one?
3-(2,5-dimethylphenyl)-4-hydroxy-8-methoxy-1-azaspiro[4.5]dec-3-en-2-one has a molecular weight of 602.77 g/mol, XLogP of 6.06, 4 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,5-dimethylphenyl)-4-hydroxy-8-methoxy-1-azaspiro[4.5]dec-3-en-2-one is sourced from PubChem (CID 169451318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).