1-(7-methoxy-5-azaspiro[2.4]heptan-5-yl)-2-(3-piperidin-4-ylpiperidin-1-yl)ethane-1,2-dione

C19H31N3O3 — CID 166269974

IUPAC1-(7-methoxy-5-azaspiro[2.4]heptan-5-yl)-2-(3-piperidin-4-ylpiperidin-1-yl)ethane-1,2-dione
SMILESCOC1CN(C(=O)C(=O)N2CCCC(C3CCNCC3)C2)CC12CC2
InChIInChI=1S/C19H31N3O3/c1-25-16-12-22(13-19(16)6-7-19)18(24)17(23)21-10-2-3-15(11-21)14-4-8-20-9-5-14/h14-16,20H,2-13H2,1H3
InChIKeyJCFGJVAJPJTWSZ-UHFFFAOYSA-N
MW349.48 g/mol
LogP0.86
Rot. Bonds2

About 1-(7-methoxy-5-azaspiro[2.4]heptan-5-yl)-2-(3-piperidin-4-ylpiperidin-1-yl)ethane-1,2-dione

1-(7-methoxy-5-azaspiro[2.4]heptan-5-yl)-2-(3-piperidin-4-ylpiperidin-1-yl)ethane-1,2-dione (PubChem CID 166269974) has the molecular formula C19H31N3O3 and a molecular weight of 349.48 g/mol. Its IUPAC name is 1-(7-methoxy-5-azaspiro[2.4]heptan-5-yl)-2-(3-piperidin-4-ylpiperidin-1-yl)ethane-1,2-dione.

Molecular Properties

Compound Name1-(7-methoxy-5-azaspiro[2.4]heptan-5-yl)-2-(3-piperidin-4-ylpiperidin-1-yl)ethane-1,2-dione
PubChem CID166269974
Molecular FormulaC19H31N3O3
Molecular Weight349.48 g/mol
Exact Mass349.24
IUPAC Name1-(7-methoxy-5-azaspiro[2.4]heptan-5-yl)-2-(3-piperidin-4-ylpiperidin-1-yl)ethane-1,2-dione
SMILESCOC1CN(C(=O)C(=O)N2CCCC(C3CCNCC3)C2)CC12CC2
InChIInChI=1S/C19H31N3O3/c1-25-16-12-22(13-19(16)6-7-19)18(24)17(23)21-10-2-3-15(11-21)14-4-8-20-9-5-14/h14-16,20H,2-13H2,1H3
InChIKeyJCFGJVAJPJTWSZ-UHFFFAOYSA-N
XLogP0.86
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.48
LogP ≤ 50.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

1-[3-(1-methylpiperidin-4-yl)pyrrolidin-1-yl]-2-(4-piperidin-4-ylpiperidin-1-yl)ethane-1,2-dione
CID 167755493
methyl 3-piperidin-4-ylpyrrolidine-1-carboxylate
CID 115269595
1-(3-cyclopentylpiperidin-1-yl)ethanone
CID 91592675
2-amino-1-[(4R,5S)-4-methoxy-7-azaspiro[4.5]decan-7-yl]-2-methylpropan-1-one
CID 135118897
1H-imidazol-5-yl-[(4R,5R)-4-methoxy-7-azaspiro[4.5]decan-7-yl]methanone
CID 164689152
1-[3-(azetidin-3-yl)piperidin-1-yl]ethanone
CID 166469294
cycloheptyl-[(4R,5S)-4-methoxy-7-azaspiro[4.5]decan-7-yl]methanone
CID 135106446
tert-butyl (3aS,8aR)-3,3a,4,5,6,7,8,8a-octahydro-1H-pyrrolo[3,4-d]azepine-2-carboxylate
CID 71306003
5-[(4R,5R)-4-methoxy-7-azaspiro[4.5]decane-7-carbonyl]-1H-pyridin-2-one
CID 164690443
1-[(4R,5S)-4-methoxy-7-azaspiro[4.5]decan-7-yl]-2-piperidin-1-ylethanone
CID 135100752
ethyl 2-methyl-2-(3-piperidin-4-ylpiperidin-1-yl)propanoate;dihydrochloride
CID 169290078
methyl 2-(3-methylpiperidin-1-yl)-2-oxoacetate
CID 75480937

Frequently Asked Questions

What is the IUPAC name of 1-(7-methoxy-5-azaspiro[2.4]heptan-5-yl)-2-(3-piperidin-4-ylpiperidin-1-yl)ethane-1,2-dione?
The IUPAC name of 1-(7-methoxy-5-azaspiro[2.4]heptan-5-yl)-2-(3-piperidin-4-ylpiperidin-1-yl)ethane-1,2-dione (CID 166269974) is 1-(7-methoxy-5-azaspiro[2.4]heptan-5-yl)-2-(3-piperidin-4-ylpiperidin-1-yl)ethane-1,2-dione.
What is the SMILES notation for 1-(7-methoxy-5-azaspiro[2.4]heptan-5-yl)-2-(3-piperidin-4-ylpiperidin-1-yl)ethane-1,2-dione?
The canonical SMILES for 1-(7-methoxy-5-azaspiro[2.4]heptan-5-yl)-2-(3-piperidin-4-ylpiperidin-1-yl)ethane-1,2-dione is COC1CN(C(=O)C(=O)N2CCCC(C3CCNCC3)C2)CC12CC2.
What is the InChIKey of 1-(7-methoxy-5-azaspiro[2.4]heptan-5-yl)-2-(3-piperidin-4-ylpiperidin-1-yl)ethane-1,2-dione?
The InChIKey is JCFGJVAJPJTWSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H31N3O3/c1-25-16-12-22(13-19(16)6-7-19)18(24)17(23)21-10-2-3-15(11-21)14-4-8-20-9-5-14/h14-16,20H,2-13H2,1H3.
What are the key properties of 1-(7-methoxy-5-azaspiro[2.4]heptan-5-yl)-2-(3-piperidin-4-ylpiperidin-1-yl)ethane-1,2-dione?
1-(7-methoxy-5-azaspiro[2.4]heptan-5-yl)-2-(3-piperidin-4-ylpiperidin-1-yl)ethane-1,2-dione has a molecular weight of 349.48 g/mol, XLogP of 0.86, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(7-methoxy-5-azaspiro[2.4]heptan-5-yl)-2-(3-piperidin-4-ylpiperidin-1-yl)ethane-1,2-dione is sourced from PubChem (CID 166269974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).