2-[2-(2,4-dimethylphenyl)-7-azaspiro[3.5]nonane-7-carbonyl]-6-oxaspiro[3.4]octan-7-one

C24H31NO3 — CID 163475194

IUPAC2-[2-(2,4-dimethylphenyl)-7-azaspiro[3.5]nonane-7-carbonyl]-6-oxaspiro[3.4]octan-7-one
SMILESCc1ccc(C2CC3(CCN(C(=O)C4CC5(COC(=O)C5)C4)CC3)C2)c(C)c1
InChIInChI=1S/C24H31NO3/c1-16-3-4-20(17(2)9-16)18-10-23(11-18)5-7-25(8-6-23)22(27)19-12-24(13-19)14-21(26)28-15-24/h3-4,9,18-19H,5-8,10-15H2,1-2H3
InChIKeyBZVGYRWYYLXPLY-UHFFFAOYSA-N
MW381.52 g/mol
LogP4.13
Rot. Bonds2

About 2-[2-(2,4-dimethylphenyl)-7-azaspiro[3.5]nonane-7-carbonyl]-6-oxaspiro[3.4]octan-7-one

2-[2-(2,4-dimethylphenyl)-7-azaspiro[3.5]nonane-7-carbonyl]-6-oxaspiro[3.4]octan-7-one (PubChem CID 163475194) has the molecular formula C24H31NO3 and a molecular weight of 381.52 g/mol. Its IUPAC name is 2-[2-(2,4-dimethylphenyl)-7-azaspiro[3.5]nonane-7-carbonyl]-6-oxaspiro[3.4]octan-7-one.

Molecular Properties

Compound Name2-[2-(2,4-dimethylphenyl)-7-azaspiro[3.5]nonane-7-carbonyl]-6-oxaspiro[3.4]octan-7-one
PubChem CID163475194
Molecular FormulaC24H31NO3
Molecular Weight381.52 g/mol
Exact Mass381.23
IUPAC Name2-[2-(2,4-dimethylphenyl)-7-azaspiro[3.5]nonane-7-carbonyl]-6-oxaspiro[3.4]octan-7-one
SMILESCc1ccc(C2CC3(CCN(C(=O)C4CC5(COC(=O)C5)C4)CC3)C2)c(C)c1
InChIInChI=1S/C24H31NO3/c1-16-3-4-20(17(2)9-16)18-10-23(11-18)5-7-25(8-6-23)22(27)19-12-24(13-19)14-21(26)28-15-24/h3-4,9,18-19H,5-8,10-15H2,1-2H3
InChIKeyBZVGYRWYYLXPLY-UHFFFAOYSA-N
XLogP4.13
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.52
LogP ≤ 54.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(2,4-dimethylphenyl)-7-azaspiro[3.5]nonane-7-carbonyl]-6-oxaspiro[3.4]octan-7-one?
The IUPAC name of 2-[2-(2,4-dimethylphenyl)-7-azaspiro[3.5]nonane-7-carbonyl]-6-oxaspiro[3.4]octan-7-one (CID 163475194) is 2-[2-(2,4-dimethylphenyl)-7-azaspiro[3.5]nonane-7-carbonyl]-6-oxaspiro[3.4]octan-7-one.
What is the SMILES notation for 2-[2-(2,4-dimethylphenyl)-7-azaspiro[3.5]nonane-7-carbonyl]-6-oxaspiro[3.4]octan-7-one?
The canonical SMILES for 2-[2-(2,4-dimethylphenyl)-7-azaspiro[3.5]nonane-7-carbonyl]-6-oxaspiro[3.4]octan-7-one is Cc1ccc(C2CC3(CCN(C(=O)C4CC5(COC(=O)C5)C4)CC3)C2)c(C)c1.
What is the InChIKey of 2-[2-(2,4-dimethylphenyl)-7-azaspiro[3.5]nonane-7-carbonyl]-6-oxaspiro[3.4]octan-7-one?
The InChIKey is BZVGYRWYYLXPLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31NO3/c1-16-3-4-20(17(2)9-16)18-10-23(11-18)5-7-25(8-6-23)22(27)19-12-24(13-19)14-21(26)28-15-24/h3-4,9,18-19H,5-8,10-15H2,1-2H3.
What are the key properties of 2-[2-(2,4-dimethylphenyl)-7-azaspiro[3.5]nonane-7-carbonyl]-6-oxaspiro[3.4]octan-7-one?
2-[2-(2,4-dimethylphenyl)-7-azaspiro[3.5]nonane-7-carbonyl]-6-oxaspiro[3.4]octan-7-one has a molecular weight of 381.52 g/mol, XLogP of 4.13, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2,4-dimethylphenyl)-7-azaspiro[3.5]nonane-7-carbonyl]-6-oxaspiro[3.4]octan-7-one is sourced from PubChem (CID 163475194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).