6-(1,3-benzodioxol-5-ylmethyl)-3,4-dimethoxyindeno[1,2-c]isoquinoline-5,11-dione

C26H19NO6 — CID 125429610

IUPAC6-(1,3-benzodioxol-5-ylmethyl)-3,4-dimethoxyindeno[1,2-c]isoquinoline-5,11-dione
SMILESCOc1ccc2c3c(n(Cc4ccc5c(c4)OCO5)c(=O)c2c1OC)-c1ccccc1C3=O
InChIInChI=1S/C26H19NO6/c1-30-19-10-8-17-21-23(15-5-3-4-6-16(15)24(21)28)27(26(29)22(17)25(19)31-2)12-14-7-9-18-20(11-14)33-13-32-18/h3-11H,12-13H2,1-2H3
InChIKeyGDBRVPSHQYFQPM-UHFFFAOYSA-N
MW441.44 g/mol
LogP4.01
Rot. Bonds4

About 6-(1,3-benzodioxol-5-ylmethyl)-3,4-dimethoxyindeno[1,2-c]isoquinoline-5,11-dione

6-(1,3-benzodioxol-5-ylmethyl)-3,4-dimethoxyindeno[1,2-c]isoquinoline-5,11-dione (PubChem CID 125429610) has the molecular formula C26H19NO6 and a molecular weight of 441.44 g/mol. Its IUPAC name is 6-(1,3-benzodioxol-5-ylmethyl)-3,4-dimethoxyindeno[1,2-c]isoquinoline-5,11-dione.

Molecular Properties

Compound Name6-(1,3-benzodioxol-5-ylmethyl)-3,4-dimethoxyindeno[1,2-c]isoquinoline-5,11-dione
PubChem CID125429610
Molecular FormulaC26H19NO6
Molecular Weight441.44 g/mol
Exact Mass441.12
IUPAC Name6-(1,3-benzodioxol-5-ylmethyl)-3,4-dimethoxyindeno[1,2-c]isoquinoline-5,11-dione
SMILESCOc1ccc2c3c(n(Cc4ccc5c(c4)OCO5)c(=O)c2c1OC)-c1ccccc1C3=O
InChIInChI=1S/C26H19NO6/c1-30-19-10-8-17-21-23(15-5-3-4-6-16(15)24(21)28)27(26(29)22(17)25(19)31-2)12-14-7-9-18-20(11-14)33-13-32-18/h3-11H,12-13H2,1-2H3
InChIKeyGDBRVPSHQYFQPM-UHFFFAOYSA-N
XLogP4.01
TPSA75.99 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.44
LogP ≤ 54.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'keto_phenone_A(11)', 'substructure': 'N/A'}

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Related Compounds

3,4-dimethoxy-6-[(2-methyl-1,3-thiazol-4-yl)methyl]indeno[1,2-c]isoquinoline-5,11-dione
CID 127253763
3,4-dimethoxy-6-[2-[(2-methyl-1,2,4-triazol-3-yl)amino]ethyl]indeno[1,2-c]isoquinoline-5,11-dione
CID 127252642
6-[(3-methoxyphenyl)methyl]indeno[1,2-c]isoquinoline-5,11-dione
CID 2826365
2-[2-(1,3-benzodioxol-5-yl)ethyl]-4,5-dimethoxyisoindole-1,3-dione
CID 53354868
6-[(4-methoxyphenyl)methyl]benzo[b]phenanthridine-5,7,12-trione
CID 118710593
1-(1,3-benzodioxol-5-ylmethyl)-4-(4-methoxy-2,3-dimethylphenyl)sulfonylpiperazine
CID 1088784
6-benzyl-8,9-dimethoxyindeno[1,2-c]isoquinoline-5,11-dione
CID 138585209
4-(1,3-benzodioxol-5-yl)-1-[(4-methoxyphenyl)methyl]quinolin-2-one
CID 141068273
3-(1,3-benzodioxol-5-ylmethyl)-4-oxo-2-sulfanylidene-N-(3,4,5-trimethoxyphenyl)-1H-quinazoline-7-carboxamide
CID 4164766
2-(1,3-benzodioxol-5-ylmethyl)-3-(2-methoxyanilino)-3H-isoindol-1-one
CID 20854952
N-(1,3-benzodioxol-5-ylmethyl)-2-[3-(2-methoxyphenyl)-6-oxopyridazin-1-yl]acetamide
CID 645271
13-(1,3-benzodioxol-5-ylmethyl)-14-ethyl-17-(3-methoxyphenyl)-2,9,13,15,17-pentazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16),14-heptaen-12-one
CID 3253421

Frequently Asked Questions

What is the IUPAC name of 6-(1,3-benzodioxol-5-ylmethyl)-3,4-dimethoxyindeno[1,2-c]isoquinoline-5,11-dione?
The IUPAC name of 6-(1,3-benzodioxol-5-ylmethyl)-3,4-dimethoxyindeno[1,2-c]isoquinoline-5,11-dione (CID 125429610) is 6-(1,3-benzodioxol-5-ylmethyl)-3,4-dimethoxyindeno[1,2-c]isoquinoline-5,11-dione.
What is the SMILES notation for 6-(1,3-benzodioxol-5-ylmethyl)-3,4-dimethoxyindeno[1,2-c]isoquinoline-5,11-dione?
The canonical SMILES for 6-(1,3-benzodioxol-5-ylmethyl)-3,4-dimethoxyindeno[1,2-c]isoquinoline-5,11-dione is COc1ccc2c3c(n(Cc4ccc5c(c4)OCO5)c(=O)c2c1OC)-c1ccccc1C3=O.
What is the InChIKey of 6-(1,3-benzodioxol-5-ylmethyl)-3,4-dimethoxyindeno[1,2-c]isoquinoline-5,11-dione?
The InChIKey is GDBRVPSHQYFQPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H19NO6/c1-30-19-10-8-17-21-23(15-5-3-4-6-16(15)24(21)28)27(26(29)22(17)25(19)31-2)12-14-7-9-18-20(11-14)33-13-32-18/h3-11H,12-13H2,1-2H3.
What are the key properties of 6-(1,3-benzodioxol-5-ylmethyl)-3,4-dimethoxyindeno[1,2-c]isoquinoline-5,11-dione?
6-(1,3-benzodioxol-5-ylmethyl)-3,4-dimethoxyindeno[1,2-c]isoquinoline-5,11-dione has a molecular weight of 441.44 g/mol, XLogP of 4.01, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(1,3-benzodioxol-5-ylmethyl)-3,4-dimethoxyindeno[1,2-c]isoquinoline-5,11-dione is sourced from PubChem (CID 125429610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).