5-(3-methoxyphenyl)-5-[[3-(4-methoxyphenyl)-[1,2,4]triazolo[3,4-a]phthalazin-6-yl]amino]cyclohexa-1,3-diene-1-carboxamide

C30H26N6O3 — CID 142777336

About 5-(3-methoxyphenyl)-5-[[3-(4-methoxyphenyl)-[1,2,4]triazolo[3,4-a]phthalazin-6-yl]amino]cyclohexa-1,3-diene-1-carboxamide

5-(3-methoxyphenyl)-5-[[3-(4-methoxyphenyl)-[1,2,4]triazolo[3,4-a]phthalazin-6-yl]amino]cyclohexa-1,3-diene-1-carboxamide (PubChem CID 142777336) has the molecular formula C30H26N6O3 and a molecular weight of 518.58 g/mol. Its IUPAC name is 5-(3-methoxyphenyl)-5-[[3-(4-methoxyphenyl)-[1,2,4]triazolo[3,4-a]phthalazin-6-yl]amino]cyclohexa-1,3-diene-1-carboxamide.

Molecular Properties

• Compound Name: 5-(3-methoxyphenyl)-5-[[3-(4-methoxyphenyl)-[1,2,4]triazolo[3,4-a]phthalazin-6-yl]amino]cyclohexa-1,3-diene-1-carboxamide
• PubChem CID: 142777336
• Molecular Formula: C30H26N6O3
• Molecular Weight: 518.58 g/mol
• Exact Mass: 518.21
• IUPAC Name: 5-(3-methoxyphenyl)-5-[[3-(4-methoxyphenyl)-[1,2,4]triazolo[3,4-a]phthalazin-6-yl]amino]cyclohexa-1,3-diene-1-carboxamide
• SMILES: COc1ccc(-c2nnc3c4ccccc4c(NC4(c5cccc(OC)c5)C=CC=C(C(N)=O)C4)nn23)cc1
• InChI: InChI=1S/C30H26N6O3/c1-38-22-14-12-19(13-15-22)28-33-34-29-25-11-4-3-10-24(25)27(35-36(28)29)32-30(16-6-7-20(18-30)26(31)37)21-8-5-9-23(17-21)39-2/h3-17H,18H2,1-2H3,(H2,31,37)(H,32,35)
• InChIKey: QWKQDWNWCNLUNN-UHFFFAOYSA-N
• XLogP: 4.64
• TPSA: 116.66 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	518.58
LogP ≤ 5	4.64
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 5-(3-methoxyphenyl)-5-[[3-(4-methoxyphenyl)-[1,2,4]triazolo[3,4-a]phthalazin-6-yl]amino]cyclohexa-1,3-diene-1-carboxamide?

The IUPAC name of 5-(3-methoxyphenyl)-5-[[3-(4-methoxyphenyl)-[1,2,4]triazolo[3,4-a]phthalazin-6-yl]amino]cyclohexa-1,3-diene-1-carboxamide (CID 142777336) is 5-(3-methoxyphenyl)-5-[[3-(4-methoxyphenyl)-[1,2,4]triazolo[3,4-a]phthalazin-6-yl]amino]cyclohexa-1,3-diene-1-carboxamide.

What is the SMILES notation for 5-(3-methoxyphenyl)-5-[[3-(4-methoxyphenyl)-[1,2,4]triazolo[3,4-a]phthalazin-6-yl]amino]cyclohexa-1,3-diene-1-carboxamide?

The canonical SMILES for 5-(3-methoxyphenyl)-5-[[3-(4-methoxyphenyl)-[1,2,4]triazolo[3,4-a]phthalazin-6-yl]amino]cyclohexa-1,3-diene-1-carboxamide is COc1ccc(-c2nnc3c4ccccc4c(NC4(c5cccc(OC)c5)C=CC=C(C(N)=O)C4)nn23)cc1.

What is the InChIKey of 5-(3-methoxyphenyl)-5-[[3-(4-methoxyphenyl)-[1,2,4]triazolo[3,4-a]phthalazin-6-yl]amino]cyclohexa-1,3-diene-1-carboxamide?

The InChIKey is QWKQDWNWCNLUNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H26N6O3/c1-38-22-14-12-19(13-15-22)28-33-34-29-25-11-4-3-10-24(25)27(35-36(28)29)32-30(16-6-7-20(18-30)26(31)37)21-8-5-9-23(17-21)39-2/h3-17H,18H2,1-2H3,(H2,31,37)(H,32,35).

What are the key properties of 5-(3-methoxyphenyl)-5-[[3-(4-methoxyphenyl)-[1,2,4]triazolo[3,4-a]phthalazin-6-yl]amino]cyclohexa-1,3-diene-1-carboxamide?

5-(3-methoxyphenyl)-5-[[3-(4-methoxyphenyl)-[1,2,4]triazolo[3,4-a]phthalazin-6-yl]amino]cyclohexa-1,3-diene-1-carboxamide has a molecular weight of 518.58 g/mol, XLogP of 4.64, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(3-methoxyphenyl)-5-[[3-(4-methoxyphenyl)-[1,2,4]triazolo[3,4-a]phthalazin-6-yl]amino]cyclohexa-1,3-diene-1-carboxamide is sourced from PubChem (CID 142777336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).