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

C19H28INO2 — CID 144882933

IUPACethane;2-(4-methyl-5-oxo-3-bicyclo[4.1.0]hepta-1(7),3-dienyl)-2-azaspiro[4.5]decan-1-one;hydroiodide
SMILESCC.CC1=C(N2CCC3(CCCCC3)C2=O)CC2=CC2C1=O.I
InChIInChI=1S/C17H21NO2.C2H6.HI/c1-11-14(10-12-9-13(12)15(11)19)18-8-7-17(16(18)20)5-3-2-4-6-17;1-2;/h9,13H,2-8,10H2,1H3;1-2H3;1H
InChIKeyPUUWZCLNMRGXOA-UHFFFAOYSA-N
MW429.34 g/mol
LogP4.62
Rot. Bonds1

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

ethane;2-(4-methyl-5-oxo-3-bicyclo[4.1.0]hepta-1(7),3-dienyl)-2-azaspiro[4.5]decan-1-one;hydroiodide (PubChem CID 144882933) has the molecular formula C19H28INO2 and a molecular weight of 429.34 g/mol. Its IUPAC name is ethane;2-(4-methyl-5-oxo-3-bicyclo[4.1.0]hepta-1(7),3-dienyl)-2-azaspiro[4.5]decan-1-one;hydroiodide.

Molecular Properties

Compound Nameethane;2-(4-methyl-5-oxo-3-bicyclo[4.1.0]hepta-1(7),3-dienyl)-2-azaspiro[4.5]decan-1-one;hydroiodide
PubChem CID144882933
Molecular FormulaC19H28INO2
Molecular Weight429.34 g/mol
Exact Mass429.12
IUPAC Nameethane;2-(4-methyl-5-oxo-3-bicyclo[4.1.0]hepta-1(7),3-dienyl)-2-azaspiro[4.5]decan-1-one;hydroiodide
SMILESCC.CC1=C(N2CCC3(CCCCC3)C2=O)CC2=CC2C1=O.I
InChIInChI=1S/C17H21NO2.C2H6.HI/c1-11-14(10-12-9-13(12)15(11)19)18-8-7-17(16(18)20)5-3-2-4-6-17;1-2;/h9,13H,2-8,10H2,1H3;1-2H3;1H
InChIKeyPUUWZCLNMRGXOA-UHFFFAOYSA-N
XLogP4.62
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.34
LogP ≤ 54.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze ethane;2-(4-methyl-5-oxo-3-bicyclo[4.1.0]hepta-1(7),3-dienyl)-2-azaspiro[4.5]decan-1-one;hydroiodide with MolForge

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Related Compounds

2-(2-Methyl-3-oxocyclohexen-1-yl)-2-azaspiro[4.5]decane-1,8-dione
CID 118234496
CID 144882836
CID 144882836
2-[(E)-4-methyl-5-oxohex-3-en-3-yl]-2-azaspiro[4.5]decan-1-one
CID 144882861
CID 144882904
CID 144882904
8-methyl-2-[(E)-4-methyl-5-oxohex-3-en-3-yl]-2-azaspiro[4.5]decan-1-one
CID 144882937
6-Acetyl-3-methylidene-6-azatetracyclo[8.5.0.02,4.02,7]pentadec-7-en-9-one
CID 154987210
CID 144882761
CID 144882761
2-[(E)-1-cyclobutyl-2-methyl-1-oxopent-2-en-3-yl]-2-azaspiro[4.5]decan-1-one
CID 144882775
2-(4-Methyl-5-oxo-3-bicyclo[4.1.0]hepta-1(7),3-dienyl)-2-azaspiro[4.5]decan-1-one
CID 144882804
2-[(E)-1-cyclobutyl-2-methyl-1-oxopent-2-en-3-yl]-8-methyl-2-azaspiro[4.5]decan-1-one
CID 144882816
2-[(E)-1-cyclobutyl-1-oxopent-2-en-3-yl]-2-azaspiro[4.5]decan-1-one
CID 144882827
2-(5-Oxo-3-bicyclo[4.2.0]octa-1(6),3,7-trienyl)-2-azaspiro[4.5]decan-1-one
CID 144882843

Frequently Asked Questions

What is the IUPAC name of ethane;2-(4-methyl-5-oxo-3-bicyclo[4.1.0]hepta-1(7),3-dienyl)-2-azaspiro[4.5]decan-1-one;hydroiodide?
The IUPAC name of 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) is ethane;2-(4-methyl-5-oxo-3-bicyclo[4.1.0]hepta-1(7),3-dienyl)-2-azaspiro[4.5]decan-1-one;hydroiodide.
What is the SMILES notation for ethane;2-(4-methyl-5-oxo-3-bicyclo[4.1.0]hepta-1(7),3-dienyl)-2-azaspiro[4.5]decan-1-one;hydroiodide?
The canonical SMILES for ethane;2-(4-methyl-5-oxo-3-bicyclo[4.1.0]hepta-1(7),3-dienyl)-2-azaspiro[4.5]decan-1-one;hydroiodide is CC.CC1=C(N2CCC3(CCCCC3)C2=O)CC2=CC2C1=O.I.
What is the InChIKey of ethane;2-(4-methyl-5-oxo-3-bicyclo[4.1.0]hepta-1(7),3-dienyl)-2-azaspiro[4.5]decan-1-one;hydroiodide?
The InChIKey is PUUWZCLNMRGXOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21NO2.C2H6.HI/c1-11-14(10-12-9-13(12)15(11)19)18-8-7-17(16(18)20)5-3-2-4-6-17;1-2;/h9,13H,2-8,10H2,1H3;1-2H3;1H.
What are the key properties of ethane;2-(4-methyl-5-oxo-3-bicyclo[4.1.0]hepta-1(7),3-dienyl)-2-azaspiro[4.5]decan-1-one;hydroiodide?
ethane;2-(4-methyl-5-oxo-3-bicyclo[4.1.0]hepta-1(7),3-dienyl)-2-azaspiro[4.5]decan-1-one;hydroiodide has a molecular weight of 429.34 g/mol, XLogP of 4.62, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;2-(4-methyl-5-oxo-3-bicyclo[4.1.0]hepta-1(7),3-dienyl)-2-azaspiro[4.5]decan-1-one;hydroiodide is sourced from PubChem (CID 144882933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).