3,9-bis(4-methoxyphenyl)-6-octyl-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

C40H37NO4 — CID 102264403

IUPAC3,9-bis(4-methoxyphenyl)-6-octyl-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
SMILESCCCCCCCCN1C(=O)c2c(c(-c3ccc(OC)cc3)c3c(c2-c2ccc(OC)cc2)-c2cccc4cccc-3c24)C1=O
InChIInChI=1S/C40H37NO4/c1-4-5-6-7-8-9-24-41-39(42)37-33(26-16-20-28(44-2)21-17-26)35-30-14-10-12-25-13-11-15-31(32(25)30)36(35)34(38(37)40(41)43)27-18-22-29(45-3)23-19-27/h10-23H,4-9,24H2,1-3H3
InChIKeyGTSQAWZAEAWBRG-UHFFFAOYSA-N
MW595.74 g/mol
LogP9.79
Rot. Bonds11

About 3,9-bis(4-methoxyphenyl)-6-octyl-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

3,9-bis(4-methoxyphenyl)-6-octyl-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 (PubChem CID 102264403) has the molecular formula C40H37NO4 and a molecular weight of 595.74 g/mol. Its IUPAC name is 3,9-bis(4-methoxyphenyl)-6-octyl-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.

Molecular Properties

Compound Name3,9-bis(4-methoxyphenyl)-6-octyl-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
PubChem CID102264403
Molecular FormulaC40H37NO4
Molecular Weight595.74 g/mol
Exact Mass595.27
IUPAC Name3,9-bis(4-methoxyphenyl)-6-octyl-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
SMILESCCCCCCCCN1C(=O)c2c(c(-c3ccc(OC)cc3)c3c(c2-c2ccc(OC)cc2)-c2cccc4cccc-3c24)C1=O
InChIInChI=1S/C40H37NO4/c1-4-5-6-7-8-9-24-41-39(42)37-33(26-16-20-28(44-2)21-17-26)35-30-14-10-12-25-13-11-15-31(32(25)30)36(35)34(38(37)40(41)43)27-18-22-29(45-3)23-19-27/h10-23H,4-9,24H2,1-3H3
InChIKeyGTSQAWZAEAWBRG-UHFFFAOYSA-N
XLogP9.79
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500595.74
LogP ≤ 59.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-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 with MolForge

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Related Compounds

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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
2,6-Bis-{6-[ethyl-(2-methoxybenzyl)amino]hexyl}pyrrolo[3,4-f]isoindole-1,3,5,7-tetraone
CID 25150453
2-[2-(4-Methoxybenzoyl)benzyl]-1h-isoindole-1,3(2h)-dione
CID 270772
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CID 57397539
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CID 16746373
(3R,3aS,7R,7aS)-2-benzyl-3-[1-(4-methoxyphenyl)naphthalen-2-yl]-7-methyl-3a,6,7,7a-tetrahydro-3H-isoindol-1-one
CID 16746421
2-Benzyl-5-methoxybenzo[f]isoindole-1,3-dione
CID 155511597
5-Methoxy-2-[(4-methoxyphenyl)methyl]benzo[f]isoindole-1,3-dione
CID 155529887
5-Methoxy-2-[(2-methoxyphenyl)methyl]benzo[f]isoindole-1,3-dione
CID 155558374
2-benzyl-3-[1-(4-methoxyphenyl)naphthalen-2-yl]-7-methyl-3a,6,7,7a-tetrahydro-3H-isoindol-1-one
CID 24867927

Frequently Asked Questions

What is the IUPAC name of 3,9-bis(4-methoxyphenyl)-6-octyl-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?
The IUPAC name of 3,9-bis(4-methoxyphenyl)-6-octyl-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 102264403) is 3,9-bis(4-methoxyphenyl)-6-octyl-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.
What is the SMILES notation for 3,9-bis(4-methoxyphenyl)-6-octyl-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?
The canonical SMILES for 3,9-bis(4-methoxyphenyl)-6-octyl-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 is CCCCCCCCN1C(=O)c2c(c(-c3ccc(OC)cc3)c3c(c2-c2ccc(OC)cc2)-c2cccc4cccc-3c24)C1=O.
What is the InChIKey of 3,9-bis(4-methoxyphenyl)-6-octyl-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?
The InChIKey is GTSQAWZAEAWBRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H37NO4/c1-4-5-6-7-8-9-24-41-39(42)37-33(26-16-20-28(44-2)21-17-26)35-30-14-10-12-25-13-11-15-31(32(25)30)36(35)34(38(37)40(41)43)27-18-22-29(45-3)23-19-27/h10-23H,4-9,24H2,1-3H3.
What are the key properties of 3,9-bis(4-methoxyphenyl)-6-octyl-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?
3,9-bis(4-methoxyphenyl)-6-octyl-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 has a molecular weight of 595.74 g/mol, XLogP of 9.79, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,9-bis(4-methoxyphenyl)-6-octyl-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 is sourced from PubChem (CID 102264403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).