ethyl 2-(6,7-dimethoxyspiro[4H-isoquinoline-3,1'-cyclohexane]-1-yl)acetate

C20H27NO4 — CID 6923655

IUPACethyl 2-(6,7-dimethoxyspiro[4H-isoquinoline-3,1'-cyclohexane]-1-yl)acetate
SMILESCCOC(=O)CC1=NC2(CCCCC2)Cc2cc(OC)c(OC)cc21
InChIInChI=1S/C20H27NO4/c1-4-25-19(22)12-16-15-11-18(24-3)17(23-2)10-14(15)13-20(21-16)8-6-5-7-9-20/h10-11H,4-9,12-13H2,1-3H3
InChIKeyURMRWSIYXZAOAN-UHFFFAOYSA-N
MW345.44 g/mol
LogP3.71
Rot. Bonds5

About ethyl 2-(6,7-dimethoxyspiro[4H-isoquinoline-3,1'-cyclohexane]-1-yl)acetate

ethyl 2-(6,7-dimethoxyspiro[4H-isoquinoline-3,1'-cyclohexane]-1-yl)acetate (PubChem CID 6923655) has the molecular formula C20H27NO4 and a molecular weight of 345.44 g/mol. Its IUPAC name is ethyl 2-(6,7-dimethoxyspiro[4H-isoquinoline-3,1'-cyclohexane]-1-yl)acetate.

Molecular Properties

Compound Nameethyl 2-(6,7-dimethoxyspiro[4H-isoquinoline-3,1'-cyclohexane]-1-yl)acetate
PubChem CID6923655
Molecular FormulaC20H27NO4
Molecular Weight345.44 g/mol
Exact Mass345.19
IUPAC Nameethyl 2-(6,7-dimethoxyspiro[4H-isoquinoline-3,1'-cyclohexane]-1-yl)acetate
SMILESCCOC(=O)CC1=NC2(CCCCC2)Cc2cc(OC)c(OC)cc21
InChIInChI=1S/C20H27NO4/c1-4-25-19(22)12-16-15-11-18(24-3)17(23-2)10-14(15)13-20(21-16)8-6-5-7-9-20/h10-11H,4-9,12-13H2,1-3H3
InChIKeyURMRWSIYXZAOAN-UHFFFAOYSA-N
XLogP3.71
TPSA57.12 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.44
LogP ≤ 53.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-(6,7-dimethoxyspiro[4H-isoquinoline-3,1'-cyclohexane]-1-yl)acetate?
The IUPAC name of ethyl 2-(6,7-dimethoxyspiro[4H-isoquinoline-3,1'-cyclohexane]-1-yl)acetate (CID 6923655) is ethyl 2-(6,7-dimethoxyspiro[4H-isoquinoline-3,1'-cyclohexane]-1-yl)acetate.
What is the SMILES notation for ethyl 2-(6,7-dimethoxyspiro[4H-isoquinoline-3,1'-cyclohexane]-1-yl)acetate?
The canonical SMILES for ethyl 2-(6,7-dimethoxyspiro[4H-isoquinoline-3,1'-cyclohexane]-1-yl)acetate is CCOC(=O)CC1=NC2(CCCCC2)Cc2cc(OC)c(OC)cc21.
What is the InChIKey of ethyl 2-(6,7-dimethoxyspiro[4H-isoquinoline-3,1'-cyclohexane]-1-yl)acetate?
The InChIKey is URMRWSIYXZAOAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27NO4/c1-4-25-19(22)12-16-15-11-18(24-3)17(23-2)10-14(15)13-20(21-16)8-6-5-7-9-20/h10-11H,4-9,12-13H2,1-3H3.
What are the key properties of ethyl 2-(6,7-dimethoxyspiro[4H-isoquinoline-3,1'-cyclohexane]-1-yl)acetate?
ethyl 2-(6,7-dimethoxyspiro[4H-isoquinoline-3,1'-cyclohexane]-1-yl)acetate has a molecular weight of 345.44 g/mol, XLogP of 3.71, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(6,7-dimethoxyspiro[4H-isoquinoline-3,1'-cyclohexane]-1-yl)acetate is sourced from PubChem (CID 6923655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).