4-methyl-3-(4-methyl-1-oxa-4,9-diazaspiro[5.5]undecane-9-carbonyl)-6-pentan-2-ylpyran-2-one

C21H32N2O4 — CID 170512704

IUPAC4-methyl-3-(4-methyl-1-oxa-4,9-diazaspiro[5.5]undecane-9-carbonyl)-6-pentan-2-ylpyran-2-one
SMILESCCCC(C)c1cc(C)c(C(=O)N2CCC3(CC2)CN(C)CCO3)c(=O)o1
InChIInChI=1S/C21H32N2O4/c1-5-6-15(2)17-13-16(3)18(20(25)27-17)19(24)23-9-7-21(8-10-23)14-22(4)11-12-26-21/h13,15H,5-12,14H2,1-4H3
InChIKeyAFKNXVNNKINCST-UHFFFAOYSA-N
MW376.50 g/mol
LogP2.79
Rot. Bonds4

About 4-methyl-3-(4-methyl-1-oxa-4,9-diazaspiro[5.5]undecane-9-carbonyl)-6-pentan-2-ylpyran-2-one

4-methyl-3-(4-methyl-1-oxa-4,9-diazaspiro[5.5]undecane-9-carbonyl)-6-pentan-2-ylpyran-2-one (PubChem CID 170512704) has the molecular formula C21H32N2O4 and a molecular weight of 376.50 g/mol. Its IUPAC name is 4-methyl-3-(4-methyl-1-oxa-4,9-diazaspiro[5.5]undecane-9-carbonyl)-6-pentan-2-ylpyran-2-one.

Molecular Properties

Compound Name4-methyl-3-(4-methyl-1-oxa-4,9-diazaspiro[5.5]undecane-9-carbonyl)-6-pentan-2-ylpyran-2-one
PubChem CID170512704
Molecular FormulaC21H32N2O4
Molecular Weight376.50 g/mol
Exact Mass376.24
IUPAC Name4-methyl-3-(4-methyl-1-oxa-4,9-diazaspiro[5.5]undecane-9-carbonyl)-6-pentan-2-ylpyran-2-one
SMILESCCCC(C)c1cc(C)c(C(=O)N2CCC3(CC2)CN(C)CCO3)c(=O)o1
InChIInChI=1S/C21H32N2O4/c1-5-6-15(2)17-13-16(3)18(20(25)27-17)19(24)23-9-7-21(8-10-23)14-22(4)11-12-26-21/h13,15H,5-12,14H2,1-4H3
InChIKeyAFKNXVNNKINCST-UHFFFAOYSA-N
XLogP2.79
TPSA62.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.50
LogP ≤ 52.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

4-methyl-6-pentan-2-yl-3-(piperidine-1-carbonyl)pyran-2-one
CID 169418871
4-methyl-3-[4-(2-methylprop-2-enyl)piperazine-1-carbonyl]-6-pentan-2-ylpyran-2-one
CID 170507342
3-(3-fluoroazetidine-1-carbonyl)-4-methyl-6-pentan-2-ylpyran-2-one
CID 170503893
4-methyl-6-pentan-2-yl-3-[4-(2,2,2-trifluoroethyl)piperazine-1-carbonyl]pyran-2-one
CID 170511312
methyl 2-[4-(4-methyl-2-oxo-6-pentan-2-ylpyran-3-carbonyl)piperazin-1-yl]acetate
CID 170505504
4-methyl-6-pentan-2-yl-3-(4-pyridin-3-ylpiperazine-1-carbonyl)pyran-2-one
CID 170504649
N-[2-(3-hydroxycyclobutyl)ethyl]-4-methyl-2-oxo-6-pentan-2-ylpyran-3-carboxamide
CID 170504979
4-methyl-2-oxo-6-pentan-2-yl-N-(piperidin-4-ylmethyl)pyran-3-carboxamide;hydrochloride
CID 171713320
4-methyl-9-(4-methyl-2-oxo-6-piperidin-3-ylpyran-3-carbonyl)-1-oxa-4,9-diazaspiro[5.5]undecan-3-one
CID 170507431
3-hydroxy-2,2-dimethyl-1-(4-methyl-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl)propan-1-one
CID 162628856
4-methyl-3-(1-oxa-9-azaspiro[5.5]undecane-9-carbonyl)-6-piperidin-3-ylpyran-2-one
CID 170503401
4-methyl-2-oxo-6-pentan-2-yl-N-(4-piperazin-1-ylphenyl)pyran-3-carboxamide
CID 170513264

Frequently Asked Questions

What is the IUPAC name of 4-methyl-3-(4-methyl-1-oxa-4,9-diazaspiro[5.5]undecane-9-carbonyl)-6-pentan-2-ylpyran-2-one?
The IUPAC name of 4-methyl-3-(4-methyl-1-oxa-4,9-diazaspiro[5.5]undecane-9-carbonyl)-6-pentan-2-ylpyran-2-one (CID 170512704) is 4-methyl-3-(4-methyl-1-oxa-4,9-diazaspiro[5.5]undecane-9-carbonyl)-6-pentan-2-ylpyran-2-one.
What is the SMILES notation for 4-methyl-3-(4-methyl-1-oxa-4,9-diazaspiro[5.5]undecane-9-carbonyl)-6-pentan-2-ylpyran-2-one?
The canonical SMILES for 4-methyl-3-(4-methyl-1-oxa-4,9-diazaspiro[5.5]undecane-9-carbonyl)-6-pentan-2-ylpyran-2-one is CCCC(C)c1cc(C)c(C(=O)N2CCC3(CC2)CN(C)CCO3)c(=O)o1.
What is the InChIKey of 4-methyl-3-(4-methyl-1-oxa-4,9-diazaspiro[5.5]undecane-9-carbonyl)-6-pentan-2-ylpyran-2-one?
The InChIKey is AFKNXVNNKINCST-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32N2O4/c1-5-6-15(2)17-13-16(3)18(20(25)27-17)19(24)23-9-7-21(8-10-23)14-22(4)11-12-26-21/h13,15H,5-12,14H2,1-4H3.
What are the key properties of 4-methyl-3-(4-methyl-1-oxa-4,9-diazaspiro[5.5]undecane-9-carbonyl)-6-pentan-2-ylpyran-2-one?
4-methyl-3-(4-methyl-1-oxa-4,9-diazaspiro[5.5]undecane-9-carbonyl)-6-pentan-2-ylpyran-2-one has a molecular weight of 376.50 g/mol, XLogP of 2.79, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-3-(4-methyl-1-oxa-4,9-diazaspiro[5.5]undecane-9-carbonyl)-6-pentan-2-ylpyran-2-one is sourced from PubChem (CID 170512704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).