2-(4-methyl-5-oxo-3-bicyclo[4.1.0]hepta-1(7),3-dienyl)-2-azaspiro[4.5]decan-1-one

C17H21NO2 — CID 144882804

IUPAC2-(4-methyl-5-oxo-3-bicyclo[4.1.0]hepta-1(7),3-dienyl)-2-azaspiro[4.5]decan-1-one
SMILESCC1=C(N2CCC3(CCCCC3)C2=O)CC2=CC2C1=O
InChIInChI=1S/C17H21NO2/c1-11-14(10-12-9-13(12)15(11)19)18-8-7-17(16(18)20)5-3-2-4-6-17/h9,13H,2-8,10H2,1H3
InChIKeyUXDDBNJYAPZUHU-UHFFFAOYSA-N
MW271.36 g/mol
LogP2.97
Rot. Bonds1

About 2-(4-methyl-5-oxo-3-bicyclo[4.1.0]hepta-1(7),3-dienyl)-2-azaspiro[4.5]decan-1-one

2-(4-methyl-5-oxo-3-bicyclo[4.1.0]hepta-1(7),3-dienyl)-2-azaspiro[4.5]decan-1-one (PubChem CID 144882804) has the molecular formula C17H21NO2 and a molecular weight of 271.36 g/mol. Its IUPAC name is 2-(4-methyl-5-oxo-3-bicyclo[4.1.0]hepta-1(7),3-dienyl)-2-azaspiro[4.5]decan-1-one.

Molecular Properties

Compound Name2-(4-methyl-5-oxo-3-bicyclo[4.1.0]hepta-1(7),3-dienyl)-2-azaspiro[4.5]decan-1-one
PubChem CID144882804
Molecular FormulaC17H21NO2
Molecular Weight271.36 g/mol
Exact Mass271.16
IUPAC Name2-(4-methyl-5-oxo-3-bicyclo[4.1.0]hepta-1(7),3-dienyl)-2-azaspiro[4.5]decan-1-one
SMILESCC1=C(N2CCC3(CCCCC3)C2=O)CC2=CC2C1=O
InChIInChI=1S/C17H21NO2/c1-11-14(10-12-9-13(12)15(11)19)18-8-7-17(16(18)20)5-3-2-4-6-17/h9,13H,2-8,10H2,1H3
InChIKeyUXDDBNJYAPZUHU-UHFFFAOYSA-N
XLogP2.97
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.36
LogP ≤ 52.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(4aS)-1,4a-dimethyl-7-[(2S)-1-oxo-1-pyrrolidin-1-ylpropan-2-yl]-3,4,5,6-tetrahydronaphthalen-2-one
CID 10946553
6-[(4-Fluorocyclohexyl)methyl]-3,3,4-trimethyl-1-propanoyl-2,4-dihydroindol-5-one
CID 170603599
1-Heptyl-3,3a,4,5-tetrahydroindole-2,6-dione
CID 101841397
1-Cyclohexyl-3,3a,4,5-tetrahydroindole-2,6-dione
CID 101841405
2-(2-Methyl-3-oxocyclohexen-1-yl)-2-azaspiro[4.5]decane-1,8-dione
CID 118234496
2-Butyl-2-ethyl-6-(2-methylpropanoyl)-6-azatricyclo[8.5.0.03,7]pentadec-7-en-9-one
CID 123444910
CID 144882836
CID 144882836
2-[(E)-4-methyl-5-oxohex-3-en-3-yl]-2-azaspiro[4.5]decan-1-one
CID 144882861
CID 144882870
CID 144882870
CID 144882904
CID 144882904
Ethane;2-(4-methyl-5-oxo-3-bicyclo[4.1.0]hepta-1(7),3-dienyl)-2-azaspiro[4.5]decan-1-one;hydroiodide
CID 144882933
8-methyl-2-[(E)-4-methyl-5-oxohex-3-en-3-yl]-2-azaspiro[4.5]decan-1-one
CID 144882937

Frequently Asked Questions

What is the IUPAC name of 2-(4-methyl-5-oxo-3-bicyclo[4.1.0]hepta-1(7),3-dienyl)-2-azaspiro[4.5]decan-1-one?
The IUPAC name of 2-(4-methyl-5-oxo-3-bicyclo[4.1.0]hepta-1(7),3-dienyl)-2-azaspiro[4.5]decan-1-one (CID 144882804) is 2-(4-methyl-5-oxo-3-bicyclo[4.1.0]hepta-1(7),3-dienyl)-2-azaspiro[4.5]decan-1-one.
What is the SMILES notation for 2-(4-methyl-5-oxo-3-bicyclo[4.1.0]hepta-1(7),3-dienyl)-2-azaspiro[4.5]decan-1-one?
The canonical SMILES for 2-(4-methyl-5-oxo-3-bicyclo[4.1.0]hepta-1(7),3-dienyl)-2-azaspiro[4.5]decan-1-one is CC1=C(N2CCC3(CCCCC3)C2=O)CC2=CC2C1=O.
What is the InChIKey of 2-(4-methyl-5-oxo-3-bicyclo[4.1.0]hepta-1(7),3-dienyl)-2-azaspiro[4.5]decan-1-one?
The InChIKey is UXDDBNJYAPZUHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21NO2/c1-11-14(10-12-9-13(12)15(11)19)18-8-7-17(16(18)20)5-3-2-4-6-17/h9,13H,2-8,10H2,1H3.
What are the key properties of 2-(4-methyl-5-oxo-3-bicyclo[4.1.0]hepta-1(7),3-dienyl)-2-azaspiro[4.5]decan-1-one?
2-(4-methyl-5-oxo-3-bicyclo[4.1.0]hepta-1(7),3-dienyl)-2-azaspiro[4.5]decan-1-one has a molecular weight of 271.36 g/mol, XLogP of 2.97, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methyl-5-oxo-3-bicyclo[4.1.0]hepta-1(7),3-dienyl)-2-azaspiro[4.5]decan-1-one is sourced from PubChem (CID 144882804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).