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

C28H22N6O3 — CID 90407596

IUPAC11-(4-methoxyanilino)-8-[3-(2-methoxyphenyl)phenyl]-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(-c5ccccc5OC)c4)c3n2)cc1
InChIInChI=1S/C28H22N6O3/c1-36-20-12-10-18(11-13-20)31-28-29-15-22-25-23(16-30-33-25)27(35)34(26(22)32-28)19-7-5-6-17(14-19)21-8-3-4-9-24(21)37-2/h3-16H,1-2H3,(H,30,33)(H,29,31,32)
InChIKeySVXRUDMVDSOYNM-UHFFFAOYSA-N
MW490.52 g/mol
LogP5.08
Rot. Bonds6

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

11-(4-methoxyanilino)-8-[3-(2-methoxyphenyl)phenyl]-3,4,8,10,12-pentazatricyclo[7.4.0.02,6]trideca-1(13),2(6),4,9,11-pentaen-7-one (PubChem CID 90407596) has the molecular formula C28H22N6O3 and a molecular weight of 490.52 g/mol. Its IUPAC name is 11-(4-methoxyanilino)-8-[3-(2-methoxyphenyl)phenyl]-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 Name11-(4-methoxyanilino)-8-[3-(2-methoxyphenyl)phenyl]-3,4,8,10,12-pentazatricyclo[7.4.0.02,6]trideca-1(13),2(6),4,9,11-pentaen-7-one
PubChem CID90407596
Molecular FormulaC28H22N6O3
Molecular Weight490.52 g/mol
Exact Mass490.18
IUPAC Name11-(4-methoxyanilino)-8-[3-(2-methoxyphenyl)phenyl]-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(-c5ccccc5OC)c4)c3n2)cc1
InChIInChI=1S/C28H22N6O3/c1-36-20-12-10-18(11-13-20)31-28-29-15-22-25-23(16-30-33-25)27(35)34(26(22)32-28)19-7-5-6-17(14-19)21-8-3-4-9-24(21)37-2/h3-16H,1-2H3,(H,30,33)(H,29,31,32)
InChIKeySVXRUDMVDSOYNM-UHFFFAOYSA-N
XLogP5.08
TPSA106.95 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.52
LogP ≤ 55.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 11-(4-methoxyanilino)-8-[3-(2-methoxyphenyl)phenyl]-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 11-(4-methoxyanilino)-8-[3-(2-methoxyphenyl)phenyl]-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 11-(4-methoxyanilino)-8-[3-(2-methoxyphenyl)phenyl]-3,4,8,10,12-pentazatricyclo[7.4.0.02,6]trideca-1(13),2(6),4,9,11-pentaen-7-one (CID 90407596) is 11-(4-methoxyanilino)-8-[3-(2-methoxyphenyl)phenyl]-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 11-(4-methoxyanilino)-8-[3-(2-methoxyphenyl)phenyl]-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 11-(4-methoxyanilino)-8-[3-(2-methoxyphenyl)phenyl]-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(-c5ccccc5OC)c4)c3n2)cc1.
What is the InChIKey of 11-(4-methoxyanilino)-8-[3-(2-methoxyphenyl)phenyl]-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 SVXRUDMVDSOYNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H22N6O3/c1-36-20-12-10-18(11-13-20)31-28-29-15-22-25-23(16-30-33-25)27(35)34(26(22)32-28)19-7-5-6-17(14-19)21-8-3-4-9-24(21)37-2/h3-16H,1-2H3,(H,30,33)(H,29,31,32).
What are the key properties of 11-(4-methoxyanilino)-8-[3-(2-methoxyphenyl)phenyl]-3,4,8,10,12-pentazatricyclo[7.4.0.02,6]trideca-1(13),2(6),4,9,11-pentaen-7-one?
11-(4-methoxyanilino)-8-[3-(2-methoxyphenyl)phenyl]-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 490.52 g/mol, XLogP of 5.08, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 11-(4-methoxyanilino)-8-[3-(2-methoxyphenyl)phenyl]-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 90407596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).