8-[3-(3,4-dimethoxyphenyl)phenyl]-11-(4-methoxyanilino)-3,4,8,10,12-pentazatricyclo[7.4.0.02,6]trideca-1(13),2(6),4,9,11-pentaen-7-one

C29H24N6O4 — CID 90407844

IUPAC8-[3-(3,4-dimethoxyphenyl)phenyl]-11-(4-methoxyanilino)-3,4,8,10,12-pentazatricyclo[7.4.0.02,6]trideca-1(13),2(6),4,9,11-pentaen-7-one
SMILESCOc1ccc(Nc2ncc3c4[nH]ncc4c(=O)n(-c4cccc(-c5ccc(OC)c(OC)c5)c4)c3n2)cc1
InChIInChI=1S/C29H24N6O4/c1-37-21-10-8-19(9-11-21)32-29-30-15-22-26-23(16-31-34-26)28(36)35(27(22)33-29)20-6-4-5-17(13-20)18-7-12-24(38-2)25(14-18)39-3/h4-16H,1-3H3,(H,31,34)(H,30,32,33)
InChIKeyZDNHXWATBKPQOJ-UHFFFAOYSA-N
MW520.55 g/mol
LogP5.09
Rot. Bonds7

About 8-[3-(3,4-dimethoxyphenyl)phenyl]-11-(4-methoxyanilino)-3,4,8,10,12-pentazatricyclo[7.4.0.02,6]trideca-1(13),2(6),4,9,11-pentaen-7-one

8-[3-(3,4-dimethoxyphenyl)phenyl]-11-(4-methoxyanilino)-3,4,8,10,12-pentazatricyclo[7.4.0.02,6]trideca-1(13),2(6),4,9,11-pentaen-7-one (PubChem CID 90407844) has the molecular formula C29H24N6O4 and a molecular weight of 520.55 g/mol. Its IUPAC name is 8-[3-(3,4-dimethoxyphenyl)phenyl]-11-(4-methoxyanilino)-3,4,8,10,12-pentazatricyclo[7.4.0.02,6]trideca-1(13),2(6),4,9,11-pentaen-7-one.

Molecular Properties

Compound Name8-[3-(3,4-dimethoxyphenyl)phenyl]-11-(4-methoxyanilino)-3,4,8,10,12-pentazatricyclo[7.4.0.02,6]trideca-1(13),2(6),4,9,11-pentaen-7-one
PubChem CID90407844
Molecular FormulaC29H24N6O4
Molecular Weight520.55 g/mol
Exact Mass520.19
IUPAC Name8-[3-(3,4-dimethoxyphenyl)phenyl]-11-(4-methoxyanilino)-3,4,8,10,12-pentazatricyclo[7.4.0.02,6]trideca-1(13),2(6),4,9,11-pentaen-7-one
SMILESCOc1ccc(Nc2ncc3c4[nH]ncc4c(=O)n(-c4cccc(-c5ccc(OC)c(OC)c5)c4)c3n2)cc1
InChIInChI=1S/C29H24N6O4/c1-37-21-10-8-19(9-11-21)32-29-30-15-22-26-23(16-31-34-26)28(36)35(27(22)33-29)20-6-4-5-17(13-20)18-7-12-24(38-2)25(14-18)39-3/h4-16H,1-3H3,(H,31,34)(H,30,32,33)
InChIKeyZDNHXWATBKPQOJ-UHFFFAOYSA-N
XLogP5.09
TPSA116.18 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.55
LogP ≤ 55.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 8-[3-(3,4-dimethoxyphenyl)phenyl]-11-(4-methoxyanilino)-3,4,8,10,12-pentazatricyclo[7.4.0.02,6]trideca-1(13),2(6),4,9,11-pentaen-7-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 8-[3-(3,4-dimethoxyphenyl)phenyl]-11-(4-methoxyanilino)-3,4,8,10,12-pentazatricyclo[7.4.0.02,6]trideca-1(13),2(6),4,9,11-pentaen-7-one?
The IUPAC name of 8-[3-(3,4-dimethoxyphenyl)phenyl]-11-(4-methoxyanilino)-3,4,8,10,12-pentazatricyclo[7.4.0.02,6]trideca-1(13),2(6),4,9,11-pentaen-7-one (CID 90407844) is 8-[3-(3,4-dimethoxyphenyl)phenyl]-11-(4-methoxyanilino)-3,4,8,10,12-pentazatricyclo[7.4.0.02,6]trideca-1(13),2(6),4,9,11-pentaen-7-one.
What is the SMILES notation for 8-[3-(3,4-dimethoxyphenyl)phenyl]-11-(4-methoxyanilino)-3,4,8,10,12-pentazatricyclo[7.4.0.02,6]trideca-1(13),2(6),4,9,11-pentaen-7-one?
The canonical SMILES for 8-[3-(3,4-dimethoxyphenyl)phenyl]-11-(4-methoxyanilino)-3,4,8,10,12-pentazatricyclo[7.4.0.02,6]trideca-1(13),2(6),4,9,11-pentaen-7-one is COc1ccc(Nc2ncc3c4[nH]ncc4c(=O)n(-c4cccc(-c5ccc(OC)c(OC)c5)c4)c3n2)cc1.
What is the InChIKey of 8-[3-(3,4-dimethoxyphenyl)phenyl]-11-(4-methoxyanilino)-3,4,8,10,12-pentazatricyclo[7.4.0.02,6]trideca-1(13),2(6),4,9,11-pentaen-7-one?
The InChIKey is ZDNHXWATBKPQOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H24N6O4/c1-37-21-10-8-19(9-11-21)32-29-30-15-22-26-23(16-31-34-26)28(36)35(27(22)33-29)20-6-4-5-17(13-20)18-7-12-24(38-2)25(14-18)39-3/h4-16H,1-3H3,(H,31,34)(H,30,32,33).
What are the key properties of 8-[3-(3,4-dimethoxyphenyl)phenyl]-11-(4-methoxyanilino)-3,4,8,10,12-pentazatricyclo[7.4.0.02,6]trideca-1(13),2(6),4,9,11-pentaen-7-one?
8-[3-(3,4-dimethoxyphenyl)phenyl]-11-(4-methoxyanilino)-3,4,8,10,12-pentazatricyclo[7.4.0.02,6]trideca-1(13),2(6),4,9,11-pentaen-7-one has a molecular weight of 520.55 g/mol, XLogP of 5.09, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[3-(3,4-dimethoxyphenyl)phenyl]-11-(4-methoxyanilino)-3,4,8,10,12-pentazatricyclo[7.4.0.02,6]trideca-1(13),2(6),4,9,11-pentaen-7-one is sourced from PubChem (CID 90407844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).