1-[2-methyl-3-(3-methyl-1,2,4-oxadiazol-5-yl)-2,8-diazaspiro[4.5]decan-8-yl]-3-(1,3,5-trimethylpyrazol-4-yl)propan-1-one

C21H32N6O2 — CID 91911328

IUPAC1-[2-methyl-3-(3-methyl-1,2,4-oxadiazol-5-yl)-2,8-diazaspiro[4.5]decan-8-yl]-3-(1,3,5-trimethylpyrazol-4-yl)propan-1-one
SMILESCc1noc(C2CC3(CCN(C(=O)CCc4c(C)nn(C)c4C)CC3)CN2C)n1
InChIInChI=1S/C21H32N6O2/c1-14-17(15(2)26(5)23-14)6-7-19(28)27-10-8-21(9-11-27)12-18(25(4)13-21)20-22-16(3)24-29-20/h18H,6-13H2,1-5H3
InChIKeyGBXUIHLSHLZPDE-UHFFFAOYSA-N
MW400.53 g/mol
LogP2.35
Rot. Bonds4

About 1-[2-methyl-3-(3-methyl-1,2,4-oxadiazol-5-yl)-2,8-diazaspiro[4.5]decan-8-yl]-3-(1,3,5-trimethylpyrazol-4-yl)propan-1-one

1-[2-methyl-3-(3-methyl-1,2,4-oxadiazol-5-yl)-2,8-diazaspiro[4.5]decan-8-yl]-3-(1,3,5-trimethylpyrazol-4-yl)propan-1-one (PubChem CID 91911328) has the molecular formula C21H32N6O2 and a molecular weight of 400.53 g/mol. Its IUPAC name is 1-[2-methyl-3-(3-methyl-1,2,4-oxadiazol-5-yl)-2,8-diazaspiro[4.5]decan-8-yl]-3-(1,3,5-trimethylpyrazol-4-yl)propan-1-one.

Molecular Properties

Compound Name1-[2-methyl-3-(3-methyl-1,2,4-oxadiazol-5-yl)-2,8-diazaspiro[4.5]decan-8-yl]-3-(1,3,5-trimethylpyrazol-4-yl)propan-1-one
PubChem CID91911328
Molecular FormulaC21H32N6O2
Molecular Weight400.53 g/mol
Exact Mass400.26
IUPAC Name1-[2-methyl-3-(3-methyl-1,2,4-oxadiazol-5-yl)-2,8-diazaspiro[4.5]decan-8-yl]-3-(1,3,5-trimethylpyrazol-4-yl)propan-1-one
SMILESCc1noc(C2CC3(CCN(C(=O)CCc4c(C)nn(C)c4C)CC3)CN2C)n1
InChIInChI=1S/C21H32N6O2/c1-14-17(15(2)26(5)23-14)6-7-19(28)27-10-8-21(9-11-27)12-18(25(4)13-21)20-22-16(3)24-29-20/h18H,6-13H2,1-5H3
InChIKeyGBXUIHLSHLZPDE-UHFFFAOYSA-N
XLogP2.35
TPSA80.29 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.53
LogP ≤ 52.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 1-[2-methyl-3-(3-methyl-1,2,4-oxadiazol-5-yl)-2,8-diazaspiro[4.5]decan-8-yl]-3-(1,3,5-trimethylpyrazol-4-yl)propan-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[2-methyl-3-(3-methyl-1,2,4-oxadiazol-5-yl)-2,8-diazaspiro[4.5]decan-8-yl]-3-(1,3,5-trimethylpyrazol-4-yl)propan-1-one?
The IUPAC name of 1-[2-methyl-3-(3-methyl-1,2,4-oxadiazol-5-yl)-2,8-diazaspiro[4.5]decan-8-yl]-3-(1,3,5-trimethylpyrazol-4-yl)propan-1-one (CID 91911328) is 1-[2-methyl-3-(3-methyl-1,2,4-oxadiazol-5-yl)-2,8-diazaspiro[4.5]decan-8-yl]-3-(1,3,5-trimethylpyrazol-4-yl)propan-1-one.
What is the SMILES notation for 1-[2-methyl-3-(3-methyl-1,2,4-oxadiazol-5-yl)-2,8-diazaspiro[4.5]decan-8-yl]-3-(1,3,5-trimethylpyrazol-4-yl)propan-1-one?
The canonical SMILES for 1-[2-methyl-3-(3-methyl-1,2,4-oxadiazol-5-yl)-2,8-diazaspiro[4.5]decan-8-yl]-3-(1,3,5-trimethylpyrazol-4-yl)propan-1-one is Cc1noc(C2CC3(CCN(C(=O)CCc4c(C)nn(C)c4C)CC3)CN2C)n1.
What is the InChIKey of 1-[2-methyl-3-(3-methyl-1,2,4-oxadiazol-5-yl)-2,8-diazaspiro[4.5]decan-8-yl]-3-(1,3,5-trimethylpyrazol-4-yl)propan-1-one?
The InChIKey is GBXUIHLSHLZPDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32N6O2/c1-14-17(15(2)26(5)23-14)6-7-19(28)27-10-8-21(9-11-27)12-18(25(4)13-21)20-22-16(3)24-29-20/h18H,6-13H2,1-5H3.
What are the key properties of 1-[2-methyl-3-(3-methyl-1,2,4-oxadiazol-5-yl)-2,8-diazaspiro[4.5]decan-8-yl]-3-(1,3,5-trimethylpyrazol-4-yl)propan-1-one?
1-[2-methyl-3-(3-methyl-1,2,4-oxadiazol-5-yl)-2,8-diazaspiro[4.5]decan-8-yl]-3-(1,3,5-trimethylpyrazol-4-yl)propan-1-one has a molecular weight of 400.53 g/mol, XLogP of 2.35, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-methyl-3-(3-methyl-1,2,4-oxadiazol-5-yl)-2,8-diazaspiro[4.5]decan-8-yl]-3-(1,3,5-trimethylpyrazol-4-yl)propan-1-one is sourced from PubChem (CID 91911328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).