1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-3-(4-piperidin-1-ylphenyl)propan-1-one

C21H30N2O3 — CID 110648815

IUPAC1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-3-(4-piperidin-1-ylphenyl)propan-1-one
SMILESO=C(CCc1ccc(N2CCCCC2)cc1)N1CCC2(CC1)OCCO2
InChIInChI=1S/C21H30N2O3/c24-20(23-14-10-21(11-15-23)25-16-17-26-21)9-6-18-4-7-19(8-5-18)22-12-2-1-3-13-22/h4-5,7-8H,1-3,6,9-17H2
InChIKeyAWJCGMQPGRQTDS-UHFFFAOYSA-N
MW358.48 g/mol
LogP2.97
Rot. Bonds4

About 1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-3-(4-piperidin-1-ylphenyl)propan-1-one

1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-3-(4-piperidin-1-ylphenyl)propan-1-one (PubChem CID 110648815) has the molecular formula C21H30N2O3 and a molecular weight of 358.48 g/mol. Its IUPAC name is 1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-3-(4-piperidin-1-ylphenyl)propan-1-one.

Molecular Properties

Compound Name1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-3-(4-piperidin-1-ylphenyl)propan-1-one
PubChem CID110648815
Molecular FormulaC21H30N2O3
Molecular Weight358.48 g/mol
Exact Mass358.23
IUPAC Name1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-3-(4-piperidin-1-ylphenyl)propan-1-one
SMILESO=C(CCc1ccc(N2CCCCC2)cc1)N1CCC2(CC1)OCCO2
InChIInChI=1S/C21H30N2O3/c24-20(23-14-10-21(11-15-23)25-16-17-26-21)9-6-18-4-7-19(8-5-18)22-12-2-1-3-13-22/h4-5,7-8H,1-3,6,9-17H2
InChIKeyAWJCGMQPGRQTDS-UHFFFAOYSA-N
XLogP2.97
TPSA42.01 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.48
LogP ≤ 52.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Related Compounds

1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-2-(4-piperidin-1-ylphenyl)ethanone
CID 110648813
1-pyrrolidin-1-yl-3-(4-pyrrolidin-1-ylphenyl)propan-1-one
CID 110647409
1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-3-[4-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)phenyl]propane-1,3-dione
CID 22220588
3-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-1-(4-phenylpiperazin-1-yl)propan-1-one
CID 109027023
1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-3-pyrrolidin-1-ylpropane-1,3-dione
CID 108941979
3-(4-chlorophenyl)-1-[(5S,6S)-6-hydroxy-1-oxa-8-azaspiro[4.5]decan-8-yl]propan-1-one
CID 110156871
ethyl 3-[4-(azepan-1-yl)phenyl]propanoate
CID 59859896
N-[[4-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)phenyl]methyl]hydroxylamine
CID 12965960
N-[6-[3-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-3-oxopropyl]-1,3-benzothiazol-2-yl]acetamide
CID 46289401
1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-3-[5-(2-methylcyclopropyl)furan-2-yl]propan-1-one
CID 71942741
3-(3-amino-4-piperidin-1-ylphenyl)-1-pyrrolidin-1-ylpropan-1-one
CID 82070972
1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-2-(2-phenylethylamino)ethanone
CID 108999897

Frequently Asked Questions

What is the IUPAC name of 1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-3-(4-piperidin-1-ylphenyl)propan-1-one?
The IUPAC name of 1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-3-(4-piperidin-1-ylphenyl)propan-1-one (CID 110648815) is 1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-3-(4-piperidin-1-ylphenyl)propan-1-one.
What is the SMILES notation for 1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-3-(4-piperidin-1-ylphenyl)propan-1-one?
The canonical SMILES for 1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-3-(4-piperidin-1-ylphenyl)propan-1-one is O=C(CCc1ccc(N2CCCCC2)cc1)N1CCC2(CC1)OCCO2.
What is the InChIKey of 1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-3-(4-piperidin-1-ylphenyl)propan-1-one?
The InChIKey is AWJCGMQPGRQTDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N2O3/c24-20(23-14-10-21(11-15-23)25-16-17-26-21)9-6-18-4-7-19(8-5-18)22-12-2-1-3-13-22/h4-5,7-8H,1-3,6,9-17H2.
What are the key properties of 1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-3-(4-piperidin-1-ylphenyl)propan-1-one?
1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-3-(4-piperidin-1-ylphenyl)propan-1-one has a molecular weight of 358.48 g/mol, XLogP of 2.97, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-3-(4-piperidin-1-ylphenyl)propan-1-one is sourced from PubChem (CID 110648815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).