2'-benzyl-6',7'-dimethoxyspiro[furo[3,4-f][1,3]benzodioxole-7,3'-isoquinoline]-1',4',5-trione

C26H19NO8 — CID 10504657

IUPAC2'-benzyl-6',7'-dimethoxyspiro[furo[3,4-f][1,3]benzodioxole-7,3'-isoquinoline]-1',4',5-trione
SMILESCOc1cc2c(cc1OC)C(=O)C1(OC(=O)c3cc4c(cc31)OCO4)N(Cc1ccccc1)C2=O
InChIInChI=1S/C26H19NO8/c1-31-19-8-15-16(9-20(19)32-2)24(29)27(12-14-6-4-3-5-7-14)26(23(15)28)18-11-22-21(33-13-34-22)10-17(18)25(30)35-26/h3-11H,12-13H2,1-2H3
InChIKeyYSTYWVNDUZZYGA-UHFFFAOYSA-N
MW473.44 g/mol
LogP3.29
Rot. Bonds4

About 2'-benzyl-6',7'-dimethoxyspiro[furo[3,4-f][1,3]benzodioxole-7,3'-isoquinoline]-1',4',5-trione

2'-benzyl-6',7'-dimethoxyspiro[furo[3,4-f][1,3]benzodioxole-7,3'-isoquinoline]-1',4',5-trione (PubChem CID 10504657) has the molecular formula C26H19NO8 and a molecular weight of 473.44 g/mol. Its IUPAC name is 2'-benzyl-6',7'-dimethoxyspiro[furo[3,4-f][1,3]benzodioxole-7,3'-isoquinoline]-1',4',5-trione.

Molecular Properties

Compound Name2'-benzyl-6',7'-dimethoxyspiro[furo[3,4-f][1,3]benzodioxole-7,3'-isoquinoline]-1',4',5-trione
PubChem CID10504657
Molecular FormulaC26H19NO8
Molecular Weight473.44 g/mol
Exact Mass473.11
IUPAC Name2'-benzyl-6',7'-dimethoxyspiro[furo[3,4-f][1,3]benzodioxole-7,3'-isoquinoline]-1',4',5-trione
SMILESCOc1cc2c(cc1OC)C(=O)C1(OC(=O)c3cc4c(cc31)OCO4)N(Cc1ccccc1)C2=O
InChIInChI=1S/C26H19NO8/c1-31-19-8-15-16(9-20(19)32-2)24(29)27(12-14-6-4-3-5-7-14)26(23(15)28)18-11-22-21(33-13-34-22)10-17(18)25(30)35-26/h3-11H,12-13H2,1-2H3
InChIKeyYSTYWVNDUZZYGA-UHFFFAOYSA-N
XLogP3.29
TPSA100.60 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.44
LogP ≤ 53.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 2'-benzyl-6',7'-dimethoxyspiro[furo[3,4-f][1,3]benzodioxole-7,3'-isoquinoline]-1',4',5-trione with MolForge

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Related Compounds

2-benzyl-5,6-dimethoxyisoindole-1,3-dione
CID 91665603
(1S,13R,14S,18S,19S,22S)-22-hydroxy-12-[(4-methoxyphenyl)methyl]-16,16-dimethyl-5,7,15,17,20-pentaoxa-12-azahexacyclo[17.2.1.01,13.02,10.04,8.014,18]docosa-2,4(8),9-triene-11,21-dione
CID 11598451
5-(azidomethyl)-6-(3-methoxy-4-phenylmethoxyphenyl)-1,3-benzodioxole
CID 11058208
1-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-3-methoxypyridin-2-one
CID 72839767
(5E)-3-benzyl-5-[(6-methoxy-1,3-benzodioxol-5-yl)methylidene]-2-phenylimino-1,3-thiazolidin-4-one
CID 126112037
3-(1,3-benzodioxol-5-ylamino)-1-[(4-fluorophenyl)methyl]-4-(2-methoxyphenyl)pyrrole-2,5-dione
CID 110566210
(1R)-2-benzyl-1-hydroxy-5,7-dimethoxy-N,N-dimethyl-3-oxoisoindole-1-carboxamide
CID 94044340
[6-(3-methoxy-4-phenylmethoxyphenyl)-1,3-benzodioxol-5-yl]methanol
CID 10948495
(3S,4R)-3-(1,3-benzodioxol-5-yl)-2-ethyl-6,7-dimethoxy-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid
CID 10524953
6-methoxy-3-(6-methoxy-1,3-benzodioxol-5-yl)-4-methoxyimino-7-phenylmethoxy-2,3-dihydronaphthalen-1-one
CID 139985414
2'-benzylspiro[1,3-oxazolidine-5,3'-isoindole]-1',2,4-trione
CID 46210542
(3S)-3'-(1,3-benzodioxol-5-ylmethyl)spiro[1H-indole-3,2'-1H-quinazoline]-2,4'-dione
CID 51717202

Frequently Asked Questions

What is the IUPAC name of 2'-benzyl-6',7'-dimethoxyspiro[furo[3,4-f][1,3]benzodioxole-7,3'-isoquinoline]-1',4',5-trione?
The IUPAC name of 2'-benzyl-6',7'-dimethoxyspiro[furo[3,4-f][1,3]benzodioxole-7,3'-isoquinoline]-1',4',5-trione (CID 10504657) is 2'-benzyl-6',7'-dimethoxyspiro[furo[3,4-f][1,3]benzodioxole-7,3'-isoquinoline]-1',4',5-trione.
What is the SMILES notation for 2'-benzyl-6',7'-dimethoxyspiro[furo[3,4-f][1,3]benzodioxole-7,3'-isoquinoline]-1',4',5-trione?
The canonical SMILES for 2'-benzyl-6',7'-dimethoxyspiro[furo[3,4-f][1,3]benzodioxole-7,3'-isoquinoline]-1',4',5-trione is COc1cc2c(cc1OC)C(=O)C1(OC(=O)c3cc4c(cc31)OCO4)N(Cc1ccccc1)C2=O.
What is the InChIKey of 2'-benzyl-6',7'-dimethoxyspiro[furo[3,4-f][1,3]benzodioxole-7,3'-isoquinoline]-1',4',5-trione?
The InChIKey is YSTYWVNDUZZYGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H19NO8/c1-31-19-8-15-16(9-20(19)32-2)24(29)27(12-14-6-4-3-5-7-14)26(23(15)28)18-11-22-21(33-13-34-22)10-17(18)25(30)35-26/h3-11H,12-13H2,1-2H3.
What are the key properties of 2'-benzyl-6',7'-dimethoxyspiro[furo[3,4-f][1,3]benzodioxole-7,3'-isoquinoline]-1',4',5-trione?
2'-benzyl-6',7'-dimethoxyspiro[furo[3,4-f][1,3]benzodioxole-7,3'-isoquinoline]-1',4',5-trione has a molecular weight of 473.44 g/mol, XLogP of 3.29, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2'-benzyl-6',7'-dimethoxyspiro[furo[3,4-f][1,3]benzodioxole-7,3'-isoquinoline]-1',4',5-trione is sourced from PubChem (CID 10504657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).