5-methyl-2-[4-methyl-2-oxo-6-(3-phenylpropyl)pyran-3-carbonyl]-2,5,7-triazaspiro[3.4]octan-6-one

C22H25N3O4 — CID 170512549

IUPAC5-methyl-2-[4-methyl-2-oxo-6-(3-phenylpropyl)pyran-3-carbonyl]-2,5,7-triazaspiro[3.4]octan-6-one
SMILESCc1cc(CCCc2ccccc2)oc(=O)c1C(=O)N1CC2(CNC(=O)N2C)C1
InChIInChI=1S/C22H25N3O4/c1-15-11-17(10-6-9-16-7-4-3-5-8-16)29-20(27)18(15)19(26)25-13-22(14-25)12-23-21(28)24(22)2/h3-5,7-8,11H,6,9-10,12-14H2,1-2H3,(H,23,28)
InChIKeyFHFIVNOHSJCEKO-UHFFFAOYSA-N
MW395.46 g/mol
LogP1.97
Rot. Bonds5

About 5-methyl-2-[4-methyl-2-oxo-6-(3-phenylpropyl)pyran-3-carbonyl]-2,5,7-triazaspiro[3.4]octan-6-one

5-methyl-2-[4-methyl-2-oxo-6-(3-phenylpropyl)pyran-3-carbonyl]-2,5,7-triazaspiro[3.4]octan-6-one (PubChem CID 170512549) has the molecular formula C22H25N3O4 and a molecular weight of 395.46 g/mol. Its IUPAC name is 5-methyl-2-[4-methyl-2-oxo-6-(3-phenylpropyl)pyran-3-carbonyl]-2,5,7-triazaspiro[3.4]octan-6-one.

Molecular Properties

Compound Name5-methyl-2-[4-methyl-2-oxo-6-(3-phenylpropyl)pyran-3-carbonyl]-2,5,7-triazaspiro[3.4]octan-6-one
PubChem CID170512549
Molecular FormulaC22H25N3O4
Molecular Weight395.46 g/mol
Exact Mass395.18
IUPAC Name5-methyl-2-[4-methyl-2-oxo-6-(3-phenylpropyl)pyran-3-carbonyl]-2,5,7-triazaspiro[3.4]octan-6-one
SMILESCc1cc(CCCc2ccccc2)oc(=O)c1C(=O)N1CC2(CNC(=O)N2C)C1
InChIInChI=1S/C22H25N3O4/c1-15-11-17(10-6-9-16-7-4-3-5-8-16)29-20(27)18(15)19(26)25-13-22(14-25)12-23-21(28)24(22)2/h3-5,7-8,11H,6,9-10,12-14H2,1-2H3,(H,23,28)
InChIKeyFHFIVNOHSJCEKO-UHFFFAOYSA-N
XLogP1.97
TPSA82.86 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.46
LogP ≤ 51.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-methyl-6-(3-phenylpropyl)-3-(pyrrolidine-1-carbonyl)pyran-2-one
CID 170512947
4-methyl-6-(3-phenylpropyl)-3-[(3S,5S)-3,4,5-trimethylpiperazine-1-carbonyl]pyran-2-one
CID 170508486
3-[4-(4-hydroxybutyl)piperazine-1-carbonyl]-4-methyl-6-(3-phenylpropyl)pyran-2-one
CID 170502679
methyl 4-[4-methyl-2-oxo-6-(3-phenylpropyl)pyran-3-carbonyl]piperazine-1-carboxylate
CID 170511945
1-[4-methyl-2-oxo-6-(3-phenylpropyl)pyran-3-carbonyl]piperidine-4-carboxamide
CID 169415802
3-[(3aR,6aS)-3a-(hydroxymethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole-5-carbonyl]-4-methyl-6-(3-phenylpropyl)pyran-2-one
CID 170503144
4-methyl-3-(3-morpholin-4-ylazetidine-1-carbonyl)-6-(3-phenylpropyl)pyran-2-one
CID 170502457
1-[4-methyl-2-oxo-6-(3-phenylpropyl)pyran-3-carbonyl]azepane-3-carboxamide
CID 171387882
4-methyl-3-[4-(4-methyl-1,2,4-triazol-3-yl)piperidine-1-carbonyl]-6-(3-phenylpropyl)pyran-2-one
CID 170507265
3-[(3S,4S)-3-hydroxy-4-methoxypyrrolidine-1-carbonyl]-4-methyl-6-(2-phenylethyl)pyran-2-one
CID 170507731
4-methyl-3-(4-methyl-1,4-diazepane-1-carbonyl)-6-(2-phenylethyl)pyran-2-one
CID 170507907
N-cyclopropyl-4-methyl-2-oxo-6-(3-phenylpropyl)pyran-3-carboxamide
CID 169412250

Frequently Asked Questions

What is the IUPAC name of 5-methyl-2-[4-methyl-2-oxo-6-(3-phenylpropyl)pyran-3-carbonyl]-2,5,7-triazaspiro[3.4]octan-6-one?
The IUPAC name of 5-methyl-2-[4-methyl-2-oxo-6-(3-phenylpropyl)pyran-3-carbonyl]-2,5,7-triazaspiro[3.4]octan-6-one (CID 170512549) is 5-methyl-2-[4-methyl-2-oxo-6-(3-phenylpropyl)pyran-3-carbonyl]-2,5,7-triazaspiro[3.4]octan-6-one.
What is the SMILES notation for 5-methyl-2-[4-methyl-2-oxo-6-(3-phenylpropyl)pyran-3-carbonyl]-2,5,7-triazaspiro[3.4]octan-6-one?
The canonical SMILES for 5-methyl-2-[4-methyl-2-oxo-6-(3-phenylpropyl)pyran-3-carbonyl]-2,5,7-triazaspiro[3.4]octan-6-one is Cc1cc(CCCc2ccccc2)oc(=O)c1C(=O)N1CC2(CNC(=O)N2C)C1.
What is the InChIKey of 5-methyl-2-[4-methyl-2-oxo-6-(3-phenylpropyl)pyran-3-carbonyl]-2,5,7-triazaspiro[3.4]octan-6-one?
The InChIKey is FHFIVNOHSJCEKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N3O4/c1-15-11-17(10-6-9-16-7-4-3-5-8-16)29-20(27)18(15)19(26)25-13-22(14-25)12-23-21(28)24(22)2/h3-5,7-8,11H,6,9-10,12-14H2,1-2H3,(H,23,28).
What are the key properties of 5-methyl-2-[4-methyl-2-oxo-6-(3-phenylpropyl)pyran-3-carbonyl]-2,5,7-triazaspiro[3.4]octan-6-one?
5-methyl-2-[4-methyl-2-oxo-6-(3-phenylpropyl)pyran-3-carbonyl]-2,5,7-triazaspiro[3.4]octan-6-one has a molecular weight of 395.46 g/mol, XLogP of 1.97, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-2-[4-methyl-2-oxo-6-(3-phenylpropyl)pyran-3-carbonyl]-2,5,7-triazaspiro[3.4]octan-6-one is sourced from PubChem (CID 170512549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).