4,8-dihydroxy-1-[(3-methyloxetan-3-yl)methyl]-3-(2,4,6-trimethylphenyl)-1,8-diazaspiro[4.5]dec-3-en-2-one

C22H30N2O4 — CID 121297066

IUPAC4,8-dihydroxy-1-[(3-methyloxetan-3-yl)methyl]-3-(2,4,6-trimethylphenyl)-1,8-diazaspiro[4.5]dec-3-en-2-one
SMILESCc1cc(C)c(C2=C(O)C3(CCN(O)CC3)N(CC3(C)COC3)C2=O)c(C)c1
InChIInChI=1S/C22H30N2O4/c1-14-9-15(2)17(16(3)10-14)18-19(25)22(5-7-23(27)8-6-22)24(20(18)26)11-21(4)12-28-13-21/h9-10,25,27H,5-8,11-13H2,1-4H3
InChIKeyHIMAHHOHSACZSH-UHFFFAOYSA-N
MW386.49 g/mol
LogP2.98
Rot. Bonds3

About 4,8-dihydroxy-1-[(3-methyloxetan-3-yl)methyl]-3-(2,4,6-trimethylphenyl)-1,8-diazaspiro[4.5]dec-3-en-2-one

4,8-dihydroxy-1-[(3-methyloxetan-3-yl)methyl]-3-(2,4,6-trimethylphenyl)-1,8-diazaspiro[4.5]dec-3-en-2-one (PubChem CID 121297066) has the molecular formula C22H30N2O4 and a molecular weight of 386.49 g/mol. Its IUPAC name is 4,8-dihydroxy-1-[(3-methyloxetan-3-yl)methyl]-3-(2,4,6-trimethylphenyl)-1,8-diazaspiro[4.5]dec-3-en-2-one.

Molecular Properties

Compound Name4,8-dihydroxy-1-[(3-methyloxetan-3-yl)methyl]-3-(2,4,6-trimethylphenyl)-1,8-diazaspiro[4.5]dec-3-en-2-one
PubChem CID121297066
Molecular FormulaC22H30N2O4
Molecular Weight386.49 g/mol
Exact Mass386.22
IUPAC Name4,8-dihydroxy-1-[(3-methyloxetan-3-yl)methyl]-3-(2,4,6-trimethylphenyl)-1,8-diazaspiro[4.5]dec-3-en-2-one
SMILESCc1cc(C)c(C2=C(O)C3(CCN(O)CC3)N(CC3(C)COC3)C2=O)c(C)c1
InChIInChI=1S/C22H30N2O4/c1-14-9-15(2)17(16(3)10-14)18-19(25)22(5-7-23(27)8-6-22)24(20(18)26)11-21(4)12-28-13-21/h9-10,25,27H,5-8,11-13H2,1-4H3
InChIKeyHIMAHHOHSACZSH-UHFFFAOYSA-N
XLogP2.98
TPSA73.24 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.49
LogP ≤ 52.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4,8-dihydroxy-1-[(3-methyloxetan-3-yl)methyl]-3-(2,4,6-trimethylphenyl)-1,8-diazaspiro[4.5]dec-3-en-2-one?
The IUPAC name of 4,8-dihydroxy-1-[(3-methyloxetan-3-yl)methyl]-3-(2,4,6-trimethylphenyl)-1,8-diazaspiro[4.5]dec-3-en-2-one (CID 121297066) is 4,8-dihydroxy-1-[(3-methyloxetan-3-yl)methyl]-3-(2,4,6-trimethylphenyl)-1,8-diazaspiro[4.5]dec-3-en-2-one.
What is the SMILES notation for 4,8-dihydroxy-1-[(3-methyloxetan-3-yl)methyl]-3-(2,4,6-trimethylphenyl)-1,8-diazaspiro[4.5]dec-3-en-2-one?
The canonical SMILES for 4,8-dihydroxy-1-[(3-methyloxetan-3-yl)methyl]-3-(2,4,6-trimethylphenyl)-1,8-diazaspiro[4.5]dec-3-en-2-one is Cc1cc(C)c(C2=C(O)C3(CCN(O)CC3)N(CC3(C)COC3)C2=O)c(C)c1.
What is the InChIKey of 4,8-dihydroxy-1-[(3-methyloxetan-3-yl)methyl]-3-(2,4,6-trimethylphenyl)-1,8-diazaspiro[4.5]dec-3-en-2-one?
The InChIKey is HIMAHHOHSACZSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N2O4/c1-14-9-15(2)17(16(3)10-14)18-19(25)22(5-7-23(27)8-6-22)24(20(18)26)11-21(4)12-28-13-21/h9-10,25,27H,5-8,11-13H2,1-4H3.
What are the key properties of 4,8-dihydroxy-1-[(3-methyloxetan-3-yl)methyl]-3-(2,4,6-trimethylphenyl)-1,8-diazaspiro[4.5]dec-3-en-2-one?
4,8-dihydroxy-1-[(3-methyloxetan-3-yl)methyl]-3-(2,4,6-trimethylphenyl)-1,8-diazaspiro[4.5]dec-3-en-2-one has a molecular weight of 386.49 g/mol, XLogP of 2.98, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4,8-dihydroxy-1-[(3-methyloxetan-3-yl)methyl]-3-(2,4,6-trimethylphenyl)-1,8-diazaspiro[4.5]dec-3-en-2-one is sourced from PubChem (CID 121297066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).