methyl 2-[[2-(2-methoxyethyl)-1-oxospiro[4H-isoquinoline-3,1'-cyclohexane]-4-carbonyl]amino]acetate

C21H28N2O5 — CID 42651557

IUPACmethyl 2-[[2-(2-methoxyethyl)-1-oxospiro[4H-isoquinoline-3,1'-cyclohexane]-4-carbonyl]amino]acetate
SMILESCOCCN1C(=O)c2ccccc2C(C(=O)NCC(=O)OC)C12CCCCC2
InChIInChI=1S/C21H28N2O5/c1-27-13-12-23-20(26)16-9-5-4-8-15(16)18(19(25)22-14-17(24)28-2)21(23)10-6-3-7-11-21/h4-5,8-9,18H,3,6-7,10-14H2,1-2H3,(H,22,25)
InChIKeyCFKSJVMDDUQHMJ-UHFFFAOYSA-N
MW388.46 g/mol
LogP1.86
Rot. Bonds6

About methyl 2-[[2-(2-methoxyethyl)-1-oxospiro[4H-isoquinoline-3,1'-cyclohexane]-4-carbonyl]amino]acetate

methyl 2-[[2-(2-methoxyethyl)-1-oxospiro[4H-isoquinoline-3,1'-cyclohexane]-4-carbonyl]amino]acetate (PubChem CID 42651557) has the molecular formula C21H28N2O5 and a molecular weight of 388.46 g/mol. Its IUPAC name is methyl 2-[[2-(2-methoxyethyl)-1-oxospiro[4H-isoquinoline-3,1'-cyclohexane]-4-carbonyl]amino]acetate.

Molecular Properties

Compound Namemethyl 2-[[2-(2-methoxyethyl)-1-oxospiro[4H-isoquinoline-3,1'-cyclohexane]-4-carbonyl]amino]acetate
PubChem CID42651557
Molecular FormulaC21H28N2O5
Molecular Weight388.46 g/mol
Exact Mass388.20
IUPAC Namemethyl 2-[[2-(2-methoxyethyl)-1-oxospiro[4H-isoquinoline-3,1'-cyclohexane]-4-carbonyl]amino]acetate
SMILESCOCCN1C(=O)c2ccccc2C(C(=O)NCC(=O)OC)C12CCCCC2
InChIInChI=1S/C21H28N2O5/c1-27-13-12-23-20(26)16-9-5-4-8-15(16)18(19(25)22-14-17(24)28-2)21(23)10-6-3-7-11-21/h4-5,8-9,18H,3,6-7,10-14H2,1-2H3,(H,22,25)
InChIKeyCFKSJVMDDUQHMJ-UHFFFAOYSA-N
XLogP1.86
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.46
LogP ≤ 51.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze methyl 2-[[2-(2-methoxyethyl)-1-oxospiro[4H-isoquinoline-3,1'-cyclohexane]-4-carbonyl]amino]acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[[2-(2-methoxyethyl)-1-oxospiro[4H-isoquinoline-3,1'-cyclohexane]-4-carbonyl]amino]acetate?
The IUPAC name of methyl 2-[[2-(2-methoxyethyl)-1-oxospiro[4H-isoquinoline-3,1'-cyclohexane]-4-carbonyl]amino]acetate (CID 42651557) is methyl 2-[[2-(2-methoxyethyl)-1-oxospiro[4H-isoquinoline-3,1'-cyclohexane]-4-carbonyl]amino]acetate.
What is the SMILES notation for methyl 2-[[2-(2-methoxyethyl)-1-oxospiro[4H-isoquinoline-3,1'-cyclohexane]-4-carbonyl]amino]acetate?
The canonical SMILES for methyl 2-[[2-(2-methoxyethyl)-1-oxospiro[4H-isoquinoline-3,1'-cyclohexane]-4-carbonyl]amino]acetate is COCCN1C(=O)c2ccccc2C(C(=O)NCC(=O)OC)C12CCCCC2.
What is the InChIKey of methyl 2-[[2-(2-methoxyethyl)-1-oxospiro[4H-isoquinoline-3,1'-cyclohexane]-4-carbonyl]amino]acetate?
The InChIKey is CFKSJVMDDUQHMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N2O5/c1-27-13-12-23-20(26)16-9-5-4-8-15(16)18(19(25)22-14-17(24)28-2)21(23)10-6-3-7-11-21/h4-5,8-9,18H,3,6-7,10-14H2,1-2H3,(H,22,25).
What are the key properties of methyl 2-[[2-(2-methoxyethyl)-1-oxospiro[4H-isoquinoline-3,1'-cyclohexane]-4-carbonyl]amino]acetate?
methyl 2-[[2-(2-methoxyethyl)-1-oxospiro[4H-isoquinoline-3,1'-cyclohexane]-4-carbonyl]amino]acetate has a molecular weight of 388.46 g/mol, XLogP of 1.86, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[2-(2-methoxyethyl)-1-oxospiro[4H-isoquinoline-3,1'-cyclohexane]-4-carbonyl]amino]acetate is sourced from PubChem (CID 42651557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).