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

C19H25ClN2O5 — CID 58428060

IUPAC3-(4-chloro-2,5-dimethylphenyl)-4-hydroxy-8-methoxy-1-(methoxymethoxy)-1,8-diazaspiro[4.5]dec-3-en-2-one
SMILESCOCON1C(=O)C(c2cc(C)c(Cl)cc2C)=C(O)C12CCN(OC)CC2
InChIInChI=1S/C19H25ClN2O5/c1-12-10-15(20)13(2)9-14(12)16-17(23)19(5-7-21(26-4)8-6-19)22(18(16)24)27-11-25-3/h9-10,23H,5-8,11H2,1-4H3
InChIKeyOVDUQMJKXKASCJ-UHFFFAOYSA-N
MW396.87 g/mol
LogP3.00
Rot. Bonds5

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

3-(4-chloro-2,5-dimethylphenyl)-4-hydroxy-8-methoxy-1-(methoxymethoxy)-1,8-diazaspiro[4.5]dec-3-en-2-one (PubChem CID 58428060) has the molecular formula C19H25ClN2O5 and a molecular weight of 396.87 g/mol. Its IUPAC name is 3-(4-chloro-2,5-dimethylphenyl)-4-hydroxy-8-methoxy-1-(methoxymethoxy)-1,8-diazaspiro[4.5]dec-3-en-2-one.

Molecular Properties

Compound Name3-(4-chloro-2,5-dimethylphenyl)-4-hydroxy-8-methoxy-1-(methoxymethoxy)-1,8-diazaspiro[4.5]dec-3-en-2-one
PubChem CID58428060
Molecular FormulaC19H25ClN2O5
Molecular Weight396.87 g/mol
Exact Mass396.15
IUPAC Name3-(4-chloro-2,5-dimethylphenyl)-4-hydroxy-8-methoxy-1-(methoxymethoxy)-1,8-diazaspiro[4.5]dec-3-en-2-one
SMILESCOCON1C(=O)C(c2cc(C)c(Cl)cc2C)=C(O)C12CCN(OC)CC2
InChIInChI=1S/C19H25ClN2O5/c1-12-10-15(20)13(2)9-14(12)16-17(23)19(5-7-21(26-4)8-6-19)22(18(16)24)27-11-25-3/h9-10,23H,5-8,11H2,1-4H3
InChIKeyOVDUQMJKXKASCJ-UHFFFAOYSA-N
XLogP3.00
TPSA71.47 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.87
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(4-chloro-2,5-dimethylphenyl)-4-hydroxy-8-methoxy-1-(methoxymethoxy)-1,8-diazaspiro[4.5]dec-3-en-2-one?
The IUPAC name of 3-(4-chloro-2,5-dimethylphenyl)-4-hydroxy-8-methoxy-1-(methoxymethoxy)-1,8-diazaspiro[4.5]dec-3-en-2-one (CID 58428060) is 3-(4-chloro-2,5-dimethylphenyl)-4-hydroxy-8-methoxy-1-(methoxymethoxy)-1,8-diazaspiro[4.5]dec-3-en-2-one.
What is the SMILES notation for 3-(4-chloro-2,5-dimethylphenyl)-4-hydroxy-8-methoxy-1-(methoxymethoxy)-1,8-diazaspiro[4.5]dec-3-en-2-one?
The canonical SMILES for 3-(4-chloro-2,5-dimethylphenyl)-4-hydroxy-8-methoxy-1-(methoxymethoxy)-1,8-diazaspiro[4.5]dec-3-en-2-one is COCON1C(=O)C(c2cc(C)c(Cl)cc2C)=C(O)C12CCN(OC)CC2.
What is the InChIKey of 3-(4-chloro-2,5-dimethylphenyl)-4-hydroxy-8-methoxy-1-(methoxymethoxy)-1,8-diazaspiro[4.5]dec-3-en-2-one?
The InChIKey is OVDUQMJKXKASCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25ClN2O5/c1-12-10-15(20)13(2)9-14(12)16-17(23)19(5-7-21(26-4)8-6-19)22(18(16)24)27-11-25-3/h9-10,23H,5-8,11H2,1-4H3.
What are the key properties of 3-(4-chloro-2,5-dimethylphenyl)-4-hydroxy-8-methoxy-1-(methoxymethoxy)-1,8-diazaspiro[4.5]dec-3-en-2-one?
3-(4-chloro-2,5-dimethylphenyl)-4-hydroxy-8-methoxy-1-(methoxymethoxy)-1,8-diazaspiro[4.5]dec-3-en-2-one has a molecular weight of 396.87 g/mol, XLogP of 3.00, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chloro-2,5-dimethylphenyl)-4-hydroxy-8-methoxy-1-(methoxymethoxy)-1,8-diazaspiro[4.5]dec-3-en-2-one is sourced from PubChem (CID 58428060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).