2-(1-azabicyclo[2.2.2]octan-4-ylmethyl)-4,5-bis[(4-methoxyphenyl)methoxy]isoindole-1,3-dione

C32H34N2O6 — CID 90127616

IUPAC2-(1-azabicyclo[2.2.2]octan-4-ylmethyl)-4,5-bis[(4-methoxyphenyl)methoxy]isoindole-1,3-dione
SMILESCOc1ccc(COc2ccc3c(c2OCc2ccc(OC)cc2)C(=O)N(CC24CCN(CC2)CC4)C3=O)cc1
InChIInChI=1S/C32H34N2O6/c1-37-24-7-3-22(4-8-24)19-39-27-12-11-26-28(29(27)40-20-23-5-9-25(38-2)10-6-23)31(36)34(30(26)35)21-32-13-16-33(17-14-32)18-15-32/h3-12H,13-21H2,1-2H3
InChIKeyZYAKJRFXNKMUAP-UHFFFAOYSA-N
MW542.63 g/mol
LogP4.94
Rot. Bonds10

About 2-(1-azabicyclo[2.2.2]octan-4-ylmethyl)-4,5-bis[(4-methoxyphenyl)methoxy]isoindole-1,3-dione

2-(1-azabicyclo[2.2.2]octan-4-ylmethyl)-4,5-bis[(4-methoxyphenyl)methoxy]isoindole-1,3-dione (PubChem CID 90127616) has the molecular formula C32H34N2O6 and a molecular weight of 542.63 g/mol. Its IUPAC name is 2-(1-azabicyclo[2.2.2]octan-4-ylmethyl)-4,5-bis[(4-methoxyphenyl)methoxy]isoindole-1,3-dione.

Molecular Properties

Compound Name2-(1-azabicyclo[2.2.2]octan-4-ylmethyl)-4,5-bis[(4-methoxyphenyl)methoxy]isoindole-1,3-dione
PubChem CID90127616
Molecular FormulaC32H34N2O6
Molecular Weight542.63 g/mol
Exact Mass542.24
IUPAC Name2-(1-azabicyclo[2.2.2]octan-4-ylmethyl)-4,5-bis[(4-methoxyphenyl)methoxy]isoindole-1,3-dione
SMILESCOc1ccc(COc2ccc3c(c2OCc2ccc(OC)cc2)C(=O)N(CC24CCN(CC2)CC4)C3=O)cc1
InChIInChI=1S/C32H34N2O6/c1-37-24-7-3-22(4-8-24)19-39-27-12-11-26-28(29(27)40-20-23-5-9-25(38-2)10-6-23)31(36)34(30(26)35)21-32-13-16-33(17-14-32)18-15-32/h3-12H,13-21H2,1-2H3
InChIKeyZYAKJRFXNKMUAP-UHFFFAOYSA-N
XLogP4.94
TPSA77.54 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500542.63
LogP ≤ 54.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

4,5-bis[(4-methoxyphenyl)methoxy]-2-(2-piperidin-1-ylethyl)isoindole-1,3-dione
CID 90127345
N-(1-azabicyclo[2.2.2]octan-4-ylmethyl)-2-[2-chloro-3,4-bis[(4-methoxyphenyl)methoxy]phenyl]-2-oxoacetamide
CID 90127260
8-chloro-7-[(4-methoxyphenyl)methoxy]-2,3-dihydrochromen-4-one
CID 135373685
2-chloro-3,4-bis[(4-methoxyphenyl)methoxy]benzaldehyde
CID 88918697
14,15-dimethoxy-10-[(4-methoxyphenyl)methyl]-6-phenylmethoxy-10-azatetracyclo[7.6.1.02,7.012,16]hexadeca-1,3,5,7,9(16),12,14-heptaen-11-one
CID 10505727
1-[[3,4-bis[(4-methoxyphenyl)methoxy]phenyl]methyl]piperazine-2,3-dione
CID 90395251
[2-chloro-3,4-bis[(4-methoxyphenyl)methoxy]phenyl]-[(3R)-3-hydroxypyrrolidin-1-yl]methanone
CID 163288665
tert-butyl 6-methoxy-2,3-bis[(4-methoxyphenyl)methoxy]benzoate
CID 90090423
7-[(4-methoxyphenyl)methoxy]-8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3-dihydrochromen-4-one
CID 156870862
3-[2-chloro-3,4-bis[(4-methoxyphenyl)methoxy]phenyl]pyridine
CID 58373859
2-chloro-1-isocyanato-3,4-bis[(4-methoxyphenyl)methoxy]benzene
CID 58373949
7,18-bis[(4-methoxyphenyl)methyl]-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaene-6,8,17,19-tetrone;methane
CID 159967461

Frequently Asked Questions

What is the IUPAC name of 2-(1-azabicyclo[2.2.2]octan-4-ylmethyl)-4,5-bis[(4-methoxyphenyl)methoxy]isoindole-1,3-dione?
The IUPAC name of 2-(1-azabicyclo[2.2.2]octan-4-ylmethyl)-4,5-bis[(4-methoxyphenyl)methoxy]isoindole-1,3-dione (CID 90127616) is 2-(1-azabicyclo[2.2.2]octan-4-ylmethyl)-4,5-bis[(4-methoxyphenyl)methoxy]isoindole-1,3-dione.
What is the SMILES notation for 2-(1-azabicyclo[2.2.2]octan-4-ylmethyl)-4,5-bis[(4-methoxyphenyl)methoxy]isoindole-1,3-dione?
The canonical SMILES for 2-(1-azabicyclo[2.2.2]octan-4-ylmethyl)-4,5-bis[(4-methoxyphenyl)methoxy]isoindole-1,3-dione is COc1ccc(COc2ccc3c(c2OCc2ccc(OC)cc2)C(=O)N(CC24CCN(CC2)CC4)C3=O)cc1.
What is the InChIKey of 2-(1-azabicyclo[2.2.2]octan-4-ylmethyl)-4,5-bis[(4-methoxyphenyl)methoxy]isoindole-1,3-dione?
The InChIKey is ZYAKJRFXNKMUAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H34N2O6/c1-37-24-7-3-22(4-8-24)19-39-27-12-11-26-28(29(27)40-20-23-5-9-25(38-2)10-6-23)31(36)34(30(26)35)21-32-13-16-33(17-14-32)18-15-32/h3-12H,13-21H2,1-2H3.
What are the key properties of 2-(1-azabicyclo[2.2.2]octan-4-ylmethyl)-4,5-bis[(4-methoxyphenyl)methoxy]isoindole-1,3-dione?
2-(1-azabicyclo[2.2.2]octan-4-ylmethyl)-4,5-bis[(4-methoxyphenyl)methoxy]isoindole-1,3-dione has a molecular weight of 542.63 g/mol, XLogP of 4.94, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-azabicyclo[2.2.2]octan-4-ylmethyl)-4,5-bis[(4-methoxyphenyl)methoxy]isoindole-1,3-dione is sourced from PubChem (CID 90127616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).