3,9-bis(4-methoxyphenyl)-6-octyl-5,7-dioxo-6-azapentacyclo[9.7.1.02,10.04,8.015,19]nonadeca-1(18),2,4(8),9,11(19),12,14,16-octaene-14-carbonitrile

C41H36N2O4 — CID 102264402

IUPAC3,9-bis(4-methoxyphenyl)-6-octyl-5,7-dioxo-6-azapentacyclo[9.7.1.02,10.04,8.015,19]nonadeca-1(18),2,4(8),9,11(19),12,14,16-octaene-14-carbonitrile
SMILESCCCCCCCCN1C(=O)c2c(c(-c3ccc(OC)cc3)c3c(c2-c2ccc(OC)cc2)-c2cccc4c(C#N)ccc-3c24)C1=O
InChIInChI=1S/C41H36N2O4/c1-4-5-6-7-8-9-23-43-40(44)38-33(25-13-18-28(46-2)19-14-25)36-31-12-10-11-30-27(24-42)17-22-32(35(30)31)37(36)34(39(38)41(43)45)26-15-20-29(47-3)21-16-26/h10-22H,4-9,23H2,1-3H3
InChIKeyMHOTUPFCIRZHFD-UHFFFAOYSA-N
MW620.75 g/mol
LogP9.67
Rot. Bonds11

About 3,9-bis(4-methoxyphenyl)-6-octyl-5,7-dioxo-6-azapentacyclo[9.7.1.02,10.04,8.015,19]nonadeca-1(18),2,4(8),9,11(19),12,14,16-octaene-14-carbonitrile

3,9-bis(4-methoxyphenyl)-6-octyl-5,7-dioxo-6-azapentacyclo[9.7.1.02,10.04,8.015,19]nonadeca-1(18),2,4(8),9,11(19),12,14,16-octaene-14-carbonitrile (PubChem CID 102264402) has the molecular formula C41H36N2O4 and a molecular weight of 620.75 g/mol. Its IUPAC name is 3,9-bis(4-methoxyphenyl)-6-octyl-5,7-dioxo-6-azapentacyclo[9.7.1.02,10.04,8.015,19]nonadeca-1(18),2,4(8),9,11(19),12,14,16-octaene-14-carbonitrile.

Molecular Properties

Compound Name3,9-bis(4-methoxyphenyl)-6-octyl-5,7-dioxo-6-azapentacyclo[9.7.1.02,10.04,8.015,19]nonadeca-1(18),2,4(8),9,11(19),12,14,16-octaene-14-carbonitrile
PubChem CID102264402
Molecular FormulaC41H36N2O4
Molecular Weight620.75 g/mol
Exact Mass620.27
IUPAC Name3,9-bis(4-methoxyphenyl)-6-octyl-5,7-dioxo-6-azapentacyclo[9.7.1.02,10.04,8.015,19]nonadeca-1(18),2,4(8),9,11(19),12,14,16-octaene-14-carbonitrile
SMILESCCCCCCCCN1C(=O)c2c(c(-c3ccc(OC)cc3)c3c(c2-c2ccc(OC)cc2)-c2cccc4c(C#N)ccc-3c24)C1=O
InChIInChI=1S/C41H36N2O4/c1-4-5-6-7-8-9-23-43-40(44)38-33(25-13-18-28(46-2)19-14-25)36-31-12-10-11-30-27(24-42)17-22-32(35(30)31)37(36)34(39(38)41(43)45)26-15-20-29(47-3)21-16-26/h10-22H,4-9,23H2,1-3H3
InChIKeyMHOTUPFCIRZHFD-UHFFFAOYSA-N
XLogP9.67
TPSA79.63 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500620.75
LogP ≤ 59.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 3,9-bis(4-methoxyphenyl)-6-octyl-5,7-dioxo-6-azapentacyclo[9.7.1.02,10.04,8.015,19]nonadeca-1(18),2,4(8),9,11(19),12,14,16-octaene-14-carbonitrile with MolForge

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Related Compounds

2-[6-[Ethyl-[(2-methoxyphenyl)methyl]amino]hexyl]-5-[2-[6-[ethyl-[(2-methoxyphenyl)methyl]amino]hexyl]-1,3-dioxoisoindol-5-yl]isoindole-1,3-dione
CID 25149264
2-benzyl-7-[3-(4-methoxyphenyl)phenyl]-3-naphthalen-2-yl-3a,6,7,7a-tetrahydro-3H-isoindol-1-one
CID 16746373
5-Methoxy-2-[(4-methoxyphenyl)methyl]benzo[f]isoindole-1,3-dione
CID 155529887
2-Ethynyl-5-[4-[4-(2-ethynyl-1,3-dioxo-4,6,7-triphenyl-isoindolin-5-yl)phenoxy]phenyl]-4,6,7-triphenyl-isoindoline-1,3-dione
CID 16129767
3,9-Bis(4-methoxyphenyl)-6-(2,3,4,5,6-pentafluorophenyl)-6-azapentacyclo[9.7.1.02,10.04,8.015,19]nonadeca-1(18),2,4(8),9,11,13,15(19),16-octaene-5,7-dione
CID 102264400
3,9-Bis(4-methoxyphenyl)-5,7-dioxo-6-(2,3,4,5,6-pentafluorophenyl)-6-azapentacyclo[9.7.1.02,10.04,8.015,19]nonadeca-1(18),2,4(8),9,11(19),12,14,16-octaene-14-carbonitrile
CID 102264404
3,9-Bis(4-methoxyphenyl)-5,7-dioxo-6-(2,3,4,5,6-pentafluorophenyl)-6-azapentacyclo[9.7.1.02,10.04,8.015,19]nonadeca-1(19),2,4(8),9,11,13,15,17-octaene-14,16-dicarbonitrile
CID 102264405
5-(4-Tert-butylphenyl)-4,9-bis(4-ethylphenyl)-6-(4-methoxyphenyl)-7-phenyl-8-[4-(trifluoromethyl)phenyl]benzo[f]isoindole-1,3-dione
CID 162406327
Bpi-P-omeph
CID 162341978
5-[1,1,1,3,3,3-Hexafluoro-2-(2-methyl-1,3-dioxoinden-5-yl)propan-2-yl]-2-methylisoindole-1,3-dione;1-methyl-4-(4-methylphenoxy)benzene;1,3-xylene;1,4-xylene
CID 161962697
5,23-Dimethoxy-6,22-bis(4-methoxyphenyl)-14-propyl-14-azahexacyclo[15.8.0.02,11.03,8.012,16.020,25]pentacosa-1(17),2(11),3,5,7,12(16),20,22,24-nonaene-13,15-dione
CID 101882665
5,23-Dimethoxy-14-propyl-14-azahexacyclo[15.8.0.02,11.03,8.012,16.020,25]pentacosa-1(17),2(11),3(8),4,6,12(16),20(25),21,23-nonaene-13,15-dione
CID 102236750

Frequently Asked Questions

What is the IUPAC name of 3,9-bis(4-methoxyphenyl)-6-octyl-5,7-dioxo-6-azapentacyclo[9.7.1.02,10.04,8.015,19]nonadeca-1(18),2,4(8),9,11(19),12,14,16-octaene-14-carbonitrile?
The IUPAC name of 3,9-bis(4-methoxyphenyl)-6-octyl-5,7-dioxo-6-azapentacyclo[9.7.1.02,10.04,8.015,19]nonadeca-1(18),2,4(8),9,11(19),12,14,16-octaene-14-carbonitrile (CID 102264402) is 3,9-bis(4-methoxyphenyl)-6-octyl-5,7-dioxo-6-azapentacyclo[9.7.1.02,10.04,8.015,19]nonadeca-1(18),2,4(8),9,11(19),12,14,16-octaene-14-carbonitrile.
What is the SMILES notation for 3,9-bis(4-methoxyphenyl)-6-octyl-5,7-dioxo-6-azapentacyclo[9.7.1.02,10.04,8.015,19]nonadeca-1(18),2,4(8),9,11(19),12,14,16-octaene-14-carbonitrile?
The canonical SMILES for 3,9-bis(4-methoxyphenyl)-6-octyl-5,7-dioxo-6-azapentacyclo[9.7.1.02,10.04,8.015,19]nonadeca-1(18),2,4(8),9,11(19),12,14,16-octaene-14-carbonitrile is CCCCCCCCN1C(=O)c2c(c(-c3ccc(OC)cc3)c3c(c2-c2ccc(OC)cc2)-c2cccc4c(C#N)ccc-3c24)C1=O.
What is the InChIKey of 3,9-bis(4-methoxyphenyl)-6-octyl-5,7-dioxo-6-azapentacyclo[9.7.1.02,10.04,8.015,19]nonadeca-1(18),2,4(8),9,11(19),12,14,16-octaene-14-carbonitrile?
The InChIKey is MHOTUPFCIRZHFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H36N2O4/c1-4-5-6-7-8-9-23-43-40(44)38-33(25-13-18-28(46-2)19-14-25)36-31-12-10-11-30-27(24-42)17-22-32(35(30)31)37(36)34(39(38)41(43)45)26-15-20-29(47-3)21-16-26/h10-22H,4-9,23H2,1-3H3.
What are the key properties of 3,9-bis(4-methoxyphenyl)-6-octyl-5,7-dioxo-6-azapentacyclo[9.7.1.02,10.04,8.015,19]nonadeca-1(18),2,4(8),9,11(19),12,14,16-octaene-14-carbonitrile?
3,9-bis(4-methoxyphenyl)-6-octyl-5,7-dioxo-6-azapentacyclo[9.7.1.02,10.04,8.015,19]nonadeca-1(18),2,4(8),9,11(19),12,14,16-octaene-14-carbonitrile has a molecular weight of 620.75 g/mol, XLogP of 9.67, 11 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,9-bis(4-methoxyphenyl)-6-octyl-5,7-dioxo-6-azapentacyclo[9.7.1.02,10.04,8.015,19]nonadeca-1(18),2,4(8),9,11(19),12,14,16-octaene-14-carbonitrile is sourced from PubChem (CID 102264402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).