3-[(2S,6R)-2-methyl-1,8-dioxa-4-azaspiro[5.5]undecan-4-yl]-1-(4-methylpiperazin-1-yl)propan-1-one

C17H31N3O3 — CID 124841226

IUPAC3-[(2S,6R)-2-methyl-1,8-dioxa-4-azaspiro[5.5]undecan-4-yl]-1-(4-methylpiperazin-1-yl)propan-1-one
SMILESC[C@H]1CN(CCC(=O)N2CCN(C)CC2)C[C@@]2(CCCOC2)O1
InChIInChI=1S/C17H31N3O3/c1-15-12-19(13-17(23-15)5-3-11-22-14-17)6-4-16(21)20-9-7-18(2)8-10-20/h15H,3-14H2,1-2H3/t15-,17+/m0/s1
InChIKeyAAMQMPBGTNGADJ-DOTOQJQBSA-N
MW325.45 g/mol
LogP0.42
Rot. Bonds3

About 3-[(2S,6R)-2-methyl-1,8-dioxa-4-azaspiro[5.5]undecan-4-yl]-1-(4-methylpiperazin-1-yl)propan-1-one

3-[(2S,6R)-2-methyl-1,8-dioxa-4-azaspiro[5.5]undecan-4-yl]-1-(4-methylpiperazin-1-yl)propan-1-one (PubChem CID 124841226) has the molecular formula C17H31N3O3 and a molecular weight of 325.45 g/mol. Its IUPAC name is 3-[(2S,6R)-2-methyl-1,8-dioxa-4-azaspiro[5.5]undecan-4-yl]-1-(4-methylpiperazin-1-yl)propan-1-one.

Molecular Properties

Compound Name3-[(2S,6R)-2-methyl-1,8-dioxa-4-azaspiro[5.5]undecan-4-yl]-1-(4-methylpiperazin-1-yl)propan-1-one
PubChem CID124841226
Molecular FormulaC17H31N3O3
Molecular Weight325.45 g/mol
Exact Mass325.24
IUPAC Name3-[(2S,6R)-2-methyl-1,8-dioxa-4-azaspiro[5.5]undecan-4-yl]-1-(4-methylpiperazin-1-yl)propan-1-one
SMILESC[C@H]1CN(CCC(=O)N2CCN(C)CC2)C[C@@]2(CCCOC2)O1
InChIInChI=1S/C17H31N3O3/c1-15-12-19(13-17(23-15)5-3-11-22-14-17)6-4-16(21)20-9-7-18(2)8-10-20/h15H,3-14H2,1-2H3/t15-,17+/m0/s1
InChIKeyAAMQMPBGTNGADJ-DOTOQJQBSA-N
XLogP0.42
TPSA45.25 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.45
LogP ≤ 50.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 3-[(2S,6R)-2-methyl-1,8-dioxa-4-azaspiro[5.5]undecan-4-yl]-1-(4-methylpiperazin-1-yl)propan-1-one with MolForge

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Related Compounds

1-[1-methyl-5-[(2S,6R)-2-methyl-1,8-dioxa-4-azaspiro[5.5]undecane-4-carbonyl]pyrrol-3-yl]ethanone
CID 124887037
3-(2-methyl-1,4-oxazepan-4-yl)-1-piperazin-1-ylpropan-1-one
CID 55153707
4-[3-[(5R,7R)-7-methyl-2,6-dioxa-9-azaspiro[4.5]decan-9-yl]-3-oxopropyl]benzoic acid
CID 129470656
1-(4-methylpiperazin-1-yl)-3-piperazin-1-ylpropan-1-one
CID 22120281
1-(4-methylpiperazin-1-yl)-3-[3-(oxolan-2-yl)-2-azaspiro[3.3]heptan-2-yl]propan-1-one
CID 122141749
[(2R,6R)-2-methyl-1,8-dioxa-4-azaspiro[5.5]undecan-4-yl]-(2,5,7-trimethylpyrazolo[1,5-a]pyrimidin-3-yl)methanone
CID 100645502
1-(1,9-dimethyl-1,4,9-triazaspiro[5.5]undecan-4-yl)-3-pyrrolidin-1-ylpropan-1-one
CID 56740413
3-(azocan-1-yl)-1-(2-methyl-2,8-diazaspiro[4.5]decan-8-yl)propan-1-one
CID 50958689
(2R,6R)-2-methyl-4-[4-(trifluoromethyl)cyclohexyl]sulfonyl-1,8-dioxa-4-azaspiro[5.5]undecane
CID 129347386
[(5R,7S)-7-methyl-2,6-dioxa-9-azaspiro[4.5]decan-9-yl]-(1-propan-2-ylimidazol-4-yl)methanone
CID 124725248
3-morpholin-4-yl-1-[4-(2-morpholin-4-ylacetyl)piperazin-1-yl]propan-1-one
CID 71318447
1-[4-[2-hydroxy-3-(4-methylpiperazin-1-yl)propyl]piperazin-1-yl]-3-piperidin-1-ylpropan-1-one
CID 3066008

Frequently Asked Questions

What is the IUPAC name of 3-[(2S,6R)-2-methyl-1,8-dioxa-4-azaspiro[5.5]undecan-4-yl]-1-(4-methylpiperazin-1-yl)propan-1-one?
The IUPAC name of 3-[(2S,6R)-2-methyl-1,8-dioxa-4-azaspiro[5.5]undecan-4-yl]-1-(4-methylpiperazin-1-yl)propan-1-one (CID 124841226) is 3-[(2S,6R)-2-methyl-1,8-dioxa-4-azaspiro[5.5]undecan-4-yl]-1-(4-methylpiperazin-1-yl)propan-1-one.
What is the SMILES notation for 3-[(2S,6R)-2-methyl-1,8-dioxa-4-azaspiro[5.5]undecan-4-yl]-1-(4-methylpiperazin-1-yl)propan-1-one?
The canonical SMILES for 3-[(2S,6R)-2-methyl-1,8-dioxa-4-azaspiro[5.5]undecan-4-yl]-1-(4-methylpiperazin-1-yl)propan-1-one is C[C@H]1CN(CCC(=O)N2CCN(C)CC2)C[C@@]2(CCCOC2)O1.
What is the InChIKey of 3-[(2S,6R)-2-methyl-1,8-dioxa-4-azaspiro[5.5]undecan-4-yl]-1-(4-methylpiperazin-1-yl)propan-1-one?
The InChIKey is AAMQMPBGTNGADJ-DOTOQJQBSA-N. The full InChI is InChI=1S/C17H31N3O3/c1-15-12-19(13-17(23-15)5-3-11-22-14-17)6-4-16(21)20-9-7-18(2)8-10-20/h15H,3-14H2,1-2H3/t15-,17+/m0/s1.
What are the key properties of 3-[(2S,6R)-2-methyl-1,8-dioxa-4-azaspiro[5.5]undecan-4-yl]-1-(4-methylpiperazin-1-yl)propan-1-one?
3-[(2S,6R)-2-methyl-1,8-dioxa-4-azaspiro[5.5]undecan-4-yl]-1-(4-methylpiperazin-1-yl)propan-1-one has a molecular weight of 325.45 g/mol, XLogP of 0.42, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2S,6R)-2-methyl-1,8-dioxa-4-azaspiro[5.5]undecan-4-yl]-1-(4-methylpiperazin-1-yl)propan-1-one is sourced from PubChem (CID 124841226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).