(4-ethoxy-6',7'-dimethoxy-2'-methyl-3-oxospiro[1H-indene-2,1'-3,4-dihydroisoquinoline]-5-yl) acetate

C24H27NO6 — CID 633373

IUPAC(4-ethoxy-6',7'-dimethoxy-2'-methyl-3-oxospiro[1H-indene-2,1'-3,4-dihydroisoquinoline]-5-yl) acetate
SMILESCCOc1c(OC(C)=O)ccc2c1C(=O)C1(C2)c2cc(OC)c(OC)cc2CCN1C
InChIInChI=1S/C24H27NO6/c1-6-30-22-18(31-14(2)26)8-7-16-13-24(23(27)21(16)22)17-12-20(29-5)19(28-4)11-15(17)9-10-25(24)3/h7-8,11-12H,6,9-10,13H2,1-5H3
InChIKeyASFYQNKVGPHKLP-UHFFFAOYSA-N
MW425.48 g/mol
LogP3.15
Rot. Bonds5

About (4-ethoxy-6',7'-dimethoxy-2'-methyl-3-oxospiro[1H-indene-2,1'-3,4-dihydroisoquinoline]-5-yl) acetate

(4-ethoxy-6',7'-dimethoxy-2'-methyl-3-oxospiro[1H-indene-2,1'-3,4-dihydroisoquinoline]-5-yl) acetate (PubChem CID 633373) has the molecular formula C24H27NO6 and a molecular weight of 425.48 g/mol. Its IUPAC name is (4-ethoxy-6',7'-dimethoxy-2'-methyl-3-oxospiro[1H-indene-2,1'-3,4-dihydroisoquinoline]-5-yl) acetate.

Molecular Properties

Compound Name(4-ethoxy-6',7'-dimethoxy-2'-methyl-3-oxospiro[1H-indene-2,1'-3,4-dihydroisoquinoline]-5-yl) acetate
PubChem CID633373
Molecular FormulaC24H27NO6
Molecular Weight425.48 g/mol
Exact Mass425.18
IUPAC Name(4-ethoxy-6',7'-dimethoxy-2'-methyl-3-oxospiro[1H-indene-2,1'-3,4-dihydroisoquinoline]-5-yl) acetate
SMILESCCOc1c(OC(C)=O)ccc2c1C(=O)C1(C2)c2cc(OC)c(OC)cc2CCN1C
InChIInChI=1S/C24H27NO6/c1-6-30-22-18(31-14(2)26)8-7-16-13-24(23(27)21(16)22)17-12-20(29-5)19(28-4)11-15(17)9-10-25(24)3/h7-8,11-12H,6,9-10,13H2,1-5H3
InChIKeyASFYQNKVGPHKLP-UHFFFAOYSA-N
XLogP3.15
TPSA74.30 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.48
LogP ≤ 53.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

(4-methoxy-6'-methyl-3-oxospiro[1H-indene-2,5'-7,8-dihydro-[1,3]dioxolo[4,5-g]isoquinoline]-5-yl) acetate
CID 629720
(1S)-6-hydroxy-7-methoxy-2-methylspiro[3,4-dihydroisoquinoline-1,7'-6H-cyclopenta[g][1,3]benzodioxole]-8'-one
CID 23257568
(1R)-8'-hydroxy-6,7,7'-trimethoxy-2-methylspiro[3,4-dihydroisoquinoline-1,3'-isochromene]-1',4'-dione
CID 162962728
3-[1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-2-methyl-3,4-dihydroisoquinolin-1-yl]propanoic acid
CID 87554690
(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-(3-ethoxy-4-methoxyphenyl)methanone
CID 38409242
(10bR)-8,9-dimethoxy-10b-(3-oxobutyl)-2,3,5,6-tetrahydropyrrolo[2,1-a]isoquinolin-1-one
CID 54672595
tert-butyl 3-[(1R)-1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-2-methyl-3,4-dihydroisoquinolin-1-yl]propanoate
CID 86643172
[8,9-dimethoxy-10b-methyl-1-(4-methylphenyl)-5,6-dihydro-[1,2,4]triazolo[3,4-a]isoquinolin-3-yl] propanoate
CID 2755224
(2,3-diethoxyphenyl) acetate
CID 19833387
5-ethoxy-6-methoxy-2,3-dihydroinden-1-one
CID 14635993
8,9-dimethoxy-10b-methyl-1,2,5,6-tetrahydropyrrolo[2,1-a]isoquinolin-3-one
CID 15834177
[4-[(Z)-3-(3,4-dihydro-1H-isoquinolin-2-yl)prop-1-enyl]-2-methoxyphenyl] acetate
CID 74224118

Frequently Asked Questions

What is the IUPAC name of (4-ethoxy-6',7'-dimethoxy-2'-methyl-3-oxospiro[1H-indene-2,1'-3,4-dihydroisoquinoline]-5-yl) acetate?
The IUPAC name of (4-ethoxy-6',7'-dimethoxy-2'-methyl-3-oxospiro[1H-indene-2,1'-3,4-dihydroisoquinoline]-5-yl) acetate (CID 633373) is (4-ethoxy-6',7'-dimethoxy-2'-methyl-3-oxospiro[1H-indene-2,1'-3,4-dihydroisoquinoline]-5-yl) acetate.
What is the SMILES notation for (4-ethoxy-6',7'-dimethoxy-2'-methyl-3-oxospiro[1H-indene-2,1'-3,4-dihydroisoquinoline]-5-yl) acetate?
The canonical SMILES for (4-ethoxy-6',7'-dimethoxy-2'-methyl-3-oxospiro[1H-indene-2,1'-3,4-dihydroisoquinoline]-5-yl) acetate is CCOc1c(OC(C)=O)ccc2c1C(=O)C1(C2)c2cc(OC)c(OC)cc2CCN1C.
What is the InChIKey of (4-ethoxy-6',7'-dimethoxy-2'-methyl-3-oxospiro[1H-indene-2,1'-3,4-dihydroisoquinoline]-5-yl) acetate?
The InChIKey is ASFYQNKVGPHKLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27NO6/c1-6-30-22-18(31-14(2)26)8-7-16-13-24(23(27)21(16)22)17-12-20(29-5)19(28-4)11-15(17)9-10-25(24)3/h7-8,11-12H,6,9-10,13H2,1-5H3.
What are the key properties of (4-ethoxy-6',7'-dimethoxy-2'-methyl-3-oxospiro[1H-indene-2,1'-3,4-dihydroisoquinoline]-5-yl) acetate?
(4-ethoxy-6',7'-dimethoxy-2'-methyl-3-oxospiro[1H-indene-2,1'-3,4-dihydroisoquinoline]-5-yl) acetate has a molecular weight of 425.48 g/mol, XLogP of 3.15, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4-ethoxy-6',7'-dimethoxy-2'-methyl-3-oxospiro[1H-indene-2,1'-3,4-dihydroisoquinoline]-5-yl) acetate is sourced from PubChem (CID 633373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).