3-(2-chloro-4,6-dimethylphenyl)-4,8-dihydroxy-1-(hydroxymethoxy)-1,8-diazaspiro[4.5]dec-3-en-2-one

C17H21ClN2O5 — CID 130238807

IUPAC3-(2-chloro-4,6-dimethylphenyl)-4,8-dihydroxy-1-(hydroxymethoxy)-1,8-diazaspiro[4.5]dec-3-en-2-one
SMILESCc1cc(C)c(C2=C(O)C3(CCN(O)CC3)N(OCO)C2=O)c(Cl)c1
InChIInChI=1S/C17H21ClN2O5/c1-10-7-11(2)13(12(18)8-10)14-15(22)17(3-5-19(24)6-4-17)20(16(14)23)25-9-21/h7-8,21-22,24H,3-6,9H2,1-2H3
InChIKeyDCLJDPZNUHCJMB-UHFFFAOYSA-N
MW368.82 g/mol
LogP2.17
Rot. Bonds3

About 3-(2-chloro-4,6-dimethylphenyl)-4,8-dihydroxy-1-(hydroxymethoxy)-1,8-diazaspiro[4.5]dec-3-en-2-one

3-(2-chloro-4,6-dimethylphenyl)-4,8-dihydroxy-1-(hydroxymethoxy)-1,8-diazaspiro[4.5]dec-3-en-2-one (PubChem CID 130238807) has the molecular formula C17H21ClN2O5 and a molecular weight of 368.82 g/mol. Its IUPAC name is 3-(2-chloro-4,6-dimethylphenyl)-4,8-dihydroxy-1-(hydroxymethoxy)-1,8-diazaspiro[4.5]dec-3-en-2-one.

Molecular Properties

Compound Name3-(2-chloro-4,6-dimethylphenyl)-4,8-dihydroxy-1-(hydroxymethoxy)-1,8-diazaspiro[4.5]dec-3-en-2-one
PubChem CID130238807
Molecular FormulaC17H21ClN2O5
Molecular Weight368.82 g/mol
Exact Mass368.11
IUPAC Name3-(2-chloro-4,6-dimethylphenyl)-4,8-dihydroxy-1-(hydroxymethoxy)-1,8-diazaspiro[4.5]dec-3-en-2-one
SMILESCc1cc(C)c(C2=C(O)C3(CCN(O)CC3)N(OCO)C2=O)c(Cl)c1
InChIInChI=1S/C17H21ClN2O5/c1-10-7-11(2)13(12(18)8-10)14-15(22)17(3-5-19(24)6-4-17)20(16(14)23)25-9-21/h7-8,21-22,24H,3-6,9H2,1-2H3
InChIKeyDCLJDPZNUHCJMB-UHFFFAOYSA-N
XLogP2.17
TPSA93.47 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.82
LogP ≤ 52.17
H-Bond Donors ≤ 53
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-(2-chloro-4,6-dimethylphenyl)-4,8-dihydroxy-1-(hydroxymethoxy)-1,8-diazaspiro[4.5]dec-3-en-2-one?
The IUPAC name of 3-(2-chloro-4,6-dimethylphenyl)-4,8-dihydroxy-1-(hydroxymethoxy)-1,8-diazaspiro[4.5]dec-3-en-2-one (CID 130238807) is 3-(2-chloro-4,6-dimethylphenyl)-4,8-dihydroxy-1-(hydroxymethoxy)-1,8-diazaspiro[4.5]dec-3-en-2-one.
What is the SMILES notation for 3-(2-chloro-4,6-dimethylphenyl)-4,8-dihydroxy-1-(hydroxymethoxy)-1,8-diazaspiro[4.5]dec-3-en-2-one?
The canonical SMILES for 3-(2-chloro-4,6-dimethylphenyl)-4,8-dihydroxy-1-(hydroxymethoxy)-1,8-diazaspiro[4.5]dec-3-en-2-one is Cc1cc(C)c(C2=C(O)C3(CCN(O)CC3)N(OCO)C2=O)c(Cl)c1.
What is the InChIKey of 3-(2-chloro-4,6-dimethylphenyl)-4,8-dihydroxy-1-(hydroxymethoxy)-1,8-diazaspiro[4.5]dec-3-en-2-one?
The InChIKey is DCLJDPZNUHCJMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21ClN2O5/c1-10-7-11(2)13(12(18)8-10)14-15(22)17(3-5-19(24)6-4-17)20(16(14)23)25-9-21/h7-8,21-22,24H,3-6,9H2,1-2H3.
What are the key properties of 3-(2-chloro-4,6-dimethylphenyl)-4,8-dihydroxy-1-(hydroxymethoxy)-1,8-diazaspiro[4.5]dec-3-en-2-one?
3-(2-chloro-4,6-dimethylphenyl)-4,8-dihydroxy-1-(hydroxymethoxy)-1,8-diazaspiro[4.5]dec-3-en-2-one has a molecular weight of 368.82 g/mol, XLogP of 2.17, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-chloro-4,6-dimethylphenyl)-4,8-dihydroxy-1-(hydroxymethoxy)-1,8-diazaspiro[4.5]dec-3-en-2-one is sourced from PubChem (CID 130238807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).