ethyl 2-hydroxyimino-2-spiro[4H-isoquinoline-3,1'-cyclohexane]-1-ylacetate

C18H22N2O3 — CID 135452122

IUPACethyl 2-hydroxyimino-2-spiro[4H-isoquinoline-3,1'-cyclohexane]-1-ylacetate
SMILESCCOC(=O)C(=NO)C1=NC2(CCCCC2)Cc2ccccc21
InChIInChI=1S/C18H22N2O3/c1-2-23-17(21)16(20-22)15-14-9-5-4-8-13(14)12-18(19-15)10-6-3-7-11-18/h4-5,8-9,22H,2-3,6-7,10-12H2,1H3
InChIKeyGKKDVQDDTHQXDY-UHFFFAOYSA-N
MW314.39 g/mol
LogP3.13
Rot. Bonds3

About ethyl 2-hydroxyimino-2-spiro[4H-isoquinoline-3,1'-cyclohexane]-1-ylacetate

ethyl 2-hydroxyimino-2-spiro[4H-isoquinoline-3,1'-cyclohexane]-1-ylacetate (PubChem CID 135452122) has the molecular formula C18H22N2O3 and a molecular weight of 314.39 g/mol. Its IUPAC name is ethyl 2-hydroxyimino-2-spiro[4H-isoquinoline-3,1'-cyclohexane]-1-ylacetate.

Molecular Properties

Compound Nameethyl 2-hydroxyimino-2-spiro[4H-isoquinoline-3,1'-cyclohexane]-1-ylacetate
PubChem CID135452122
Molecular FormulaC18H22N2O3
Molecular Weight314.39 g/mol
Exact Mass314.16
IUPAC Nameethyl 2-hydroxyimino-2-spiro[4H-isoquinoline-3,1'-cyclohexane]-1-ylacetate
SMILESCCOC(=O)C(=NO)C1=NC2(CCCCC2)Cc2ccccc21
InChIInChI=1S/C18H22N2O3/c1-2-23-17(21)16(20-22)15-14-9-5-4-8-13(14)12-18(19-15)10-6-3-7-11-18/h4-5,8-9,22H,2-3,6-7,10-12H2,1H3
InChIKeyGKKDVQDDTHQXDY-UHFFFAOYSA-N
XLogP3.13
TPSA71.25 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.39
LogP ≤ 53.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-hydroxyimino-2-spiro[4H-isoquinoline-3,1'-cyclohexane]-1-ylacetate?
The IUPAC name of ethyl 2-hydroxyimino-2-spiro[4H-isoquinoline-3,1'-cyclohexane]-1-ylacetate (CID 135452122) is ethyl 2-hydroxyimino-2-spiro[4H-isoquinoline-3,1'-cyclohexane]-1-ylacetate.
What is the SMILES notation for ethyl 2-hydroxyimino-2-spiro[4H-isoquinoline-3,1'-cyclohexane]-1-ylacetate?
The canonical SMILES for ethyl 2-hydroxyimino-2-spiro[4H-isoquinoline-3,1'-cyclohexane]-1-ylacetate is CCOC(=O)C(=NO)C1=NC2(CCCCC2)Cc2ccccc21.
What is the InChIKey of ethyl 2-hydroxyimino-2-spiro[4H-isoquinoline-3,1'-cyclohexane]-1-ylacetate?
The InChIKey is GKKDVQDDTHQXDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N2O3/c1-2-23-17(21)16(20-22)15-14-9-5-4-8-13(14)12-18(19-15)10-6-3-7-11-18/h4-5,8-9,22H,2-3,6-7,10-12H2,1H3.
What are the key properties of ethyl 2-hydroxyimino-2-spiro[4H-isoquinoline-3,1'-cyclohexane]-1-ylacetate?
ethyl 2-hydroxyimino-2-spiro[4H-isoquinoline-3,1'-cyclohexane]-1-ylacetate has a molecular weight of 314.39 g/mol, XLogP of 3.13, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-hydroxyimino-2-spiro[4H-isoquinoline-3,1'-cyclohexane]-1-ylacetate is sourced from PubChem (CID 135452122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).