ethyl spiro[4H-isoquinoline-3,1'-cyclohexane]-1-carboxylate

C17H21NO2 — CID 25209596

IUPACethyl spiro[4H-isoquinoline-3,1'-cyclohexane]-1-carboxylate
SMILESCCOC(=O)C1=NC2(CCCCC2)Cc2ccccc21
InChIInChI=1S/C17H21NO2/c1-2-20-16(19)15-14-9-5-4-8-13(14)12-17(18-15)10-6-3-7-11-17/h4-5,8-9H,2-3,6-7,10-12H2,1H3
InChIKeyGNIDULUPTHGRJP-UHFFFAOYSA-N
MW271.36 g/mol
LogP3.30
Rot. Bonds2

About ethyl spiro[4H-isoquinoline-3,1'-cyclohexane]-1-carboxylate

ethyl spiro[4H-isoquinoline-3,1'-cyclohexane]-1-carboxylate (PubChem CID 25209596) has the molecular formula C17H21NO2 and a molecular weight of 271.36 g/mol. Its IUPAC name is ethyl spiro[4H-isoquinoline-3,1'-cyclohexane]-1-carboxylate.

Molecular Properties

Compound Nameethyl spiro[4H-isoquinoline-3,1'-cyclohexane]-1-carboxylate
PubChem CID25209596
Molecular FormulaC17H21NO2
Molecular Weight271.36 g/mol
Exact Mass271.16
IUPAC Nameethyl spiro[4H-isoquinoline-3,1'-cyclohexane]-1-carboxylate
SMILESCCOC(=O)C1=NC2(CCCCC2)Cc2ccccc21
InChIInChI=1S/C17H21NO2/c1-2-20-16(19)15-14-9-5-4-8-13(14)12-17(18-15)10-6-3-7-11-17/h4-5,8-9H,2-3,6-7,10-12H2,1H3
InChIKeyGNIDULUPTHGRJP-UHFFFAOYSA-N
XLogP3.30
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.36
LogP ≤ 53.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

Ethyl (3,3-dimethyl-3,4-dihydro-1-isoquinolinyl)(hydroxyimino)acetate
CID 135401464
Ethyl (hydroxyimino)(3,3,6,7-tetramethyl-3,4-dihydro-1-isoquinolinyl)acetate
CID 135411805
Hydroxyimino-(4a-methyl-1,2,3,4,4a,10b-hexahydro-phenanthridin-6-yl)-acetic acid ethyl ester
CID 135403575
ethyl 6-fluoro-3,3-dimethyl-4H-isoquinoline-1-carboxylate
CID 102279983
Ethyl 7-fluoro-3,4-dihydroisoquinoline-1-carboxylate
CID 134986888
(3R,6R)-3-benzyl-6-(methoxymethyl)-3,6-dimethyl-5-phenyl-1,4-oxazin-2-one
CID 25178795
5,5-Dimethyl-3-phenyl-5,6-dihydro-2H-1,4-oxazin-2-on
CID 121015119
Ethyl 3,4-dihydroisoquinoline-1-carboxylate
CID 15370335
ethyl (E)-alpha-methoxyimino-o-tolylacetate
CID 86754570
Ethyl 3,3-dimethyl-3,4-dihydroisoquinoline-1-carboxylate
CID 102279985
Ethyl 2-ethylimino-2-phenylacetate
CID 125476677
3,4-Dihydroisoquinoline-1-carboxylic acid
CID 129644958

Frequently Asked Questions

What is the IUPAC name of ethyl spiro[4H-isoquinoline-3,1'-cyclohexane]-1-carboxylate?
The IUPAC name of ethyl spiro[4H-isoquinoline-3,1'-cyclohexane]-1-carboxylate (CID 25209596) is ethyl spiro[4H-isoquinoline-3,1'-cyclohexane]-1-carboxylate.
What is the SMILES notation for ethyl spiro[4H-isoquinoline-3,1'-cyclohexane]-1-carboxylate?
The canonical SMILES for ethyl spiro[4H-isoquinoline-3,1'-cyclohexane]-1-carboxylate is CCOC(=O)C1=NC2(CCCCC2)Cc2ccccc21.
What is the InChIKey of ethyl spiro[4H-isoquinoline-3,1'-cyclohexane]-1-carboxylate?
The InChIKey is GNIDULUPTHGRJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21NO2/c1-2-20-16(19)15-14-9-5-4-8-13(14)12-17(18-15)10-6-3-7-11-17/h4-5,8-9H,2-3,6-7,10-12H2,1H3.
What are the key properties of ethyl spiro[4H-isoquinoline-3,1'-cyclohexane]-1-carboxylate?
ethyl spiro[4H-isoquinoline-3,1'-cyclohexane]-1-carboxylate has a molecular weight of 271.36 g/mol, XLogP of 3.30, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl spiro[4H-isoquinoline-3,1'-cyclohexane]-1-carboxylate is sourced from PubChem (CID 25209596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).