1-benzyl-N-[5-[5-[2-(2,6-dimethylmorpholin-4-yl)ethoxy]-1H-inden-2-yl]-4-oxocyclohexa-1,5-dien-1-yl]pyrazole-4-carboxamide

C34H36N4O4 — CID 58117328

About 1-benzyl-N-[5-[5-[2-(2,6-dimethylmorpholin-4-yl)ethoxy]-1H-inden-2-yl]-4-oxocyclohexa-1,5-dien-1-yl]pyrazole-4-carboxamide

1-benzyl-N-[5-[5-[2-(2,6-dimethylmorpholin-4-yl)ethoxy]-1H-inden-2-yl]-4-oxocyclohexa-1,5-dien-1-yl]pyrazole-4-carboxamide (PubChem CID 58117328) has the molecular formula C34H36N4O4 and a molecular weight of 564.69 g/mol. Its IUPAC name is 1-benzyl-N-[5-[5-[2-(2,6-dimethylmorpholin-4-yl)ethoxy]-1H-inden-2-yl]-4-oxocyclohexa-1,5-dien-1-yl]pyrazole-4-carboxamide.

Molecular Properties

• Compound Name: 1-benzyl-N-[5-[5-[2-(2,6-dimethylmorpholin-4-yl)ethoxy]-1H-inden-2-yl]-4-oxocyclohexa-1,5-dien-1-yl]pyrazole-4-carboxamide
• PubChem CID: 58117328
• Molecular Formula: C34H36N4O4
• Molecular Weight: 564.69 g/mol
• Exact Mass: 564.27
• IUPAC Name: 1-benzyl-N-[5-[5-[2-(2,6-dimethylmorpholin-4-yl)ethoxy]-1H-inden-2-yl]-4-oxocyclohexa-1,5-dien-1-yl]pyrazole-4-carboxamide
• SMILES: CC1CN(CCOc2ccc3c(c2)C=C(C2=CC(NC(=O)c4cnn(Cc5ccccc5)c4)=CCC2=O)C3)CC(C)O1
• InChI: InChI=1S/C34H36N4O4/c1-23-19-37(20-24(2)42-23)12-13-41-31-10-8-26-14-28(15-27(26)16-31)32-17-30(9-11-33(32)39)36-34(40)29-18-35-38(22-29)21-25-6-4-3-5-7-25/h3-10,15-18,22-24H,11-14,19-21H2,1-2H3,(H,36,40)
• InChIKey: AJGYIKHBRFCOAQ-UHFFFAOYSA-N
• XLogP: 4.57
• TPSA: 85.69 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	564.69
LogP ≤ 5	4.57
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-N-[5-[5-[2-(2,6-dimethylmorpholin-4-yl)ethoxy]-1H-inden-2-yl]-4-oxocyclohexa-1,5-dien-1-yl]pyrazole-4-carboxamide?

The IUPAC name of 1-benzyl-N-[5-[5-[2-(2,6-dimethylmorpholin-4-yl)ethoxy]-1H-inden-2-yl]-4-oxocyclohexa-1,5-dien-1-yl]pyrazole-4-carboxamide (CID 58117328) is 1-benzyl-N-[5-[5-[2-(2,6-dimethylmorpholin-4-yl)ethoxy]-1H-inden-2-yl]-4-oxocyclohexa-1,5-dien-1-yl]pyrazole-4-carboxamide.

What is the SMILES notation for 1-benzyl-N-[5-[5-[2-(2,6-dimethylmorpholin-4-yl)ethoxy]-1H-inden-2-yl]-4-oxocyclohexa-1,5-dien-1-yl]pyrazole-4-carboxamide?

The canonical SMILES for 1-benzyl-N-[5-[5-[2-(2,6-dimethylmorpholin-4-yl)ethoxy]-1H-inden-2-yl]-4-oxocyclohexa-1,5-dien-1-yl]pyrazole-4-carboxamide is CC1CN(CCOc2ccc3c(c2)C=C(C2=CC(NC(=O)c4cnn(Cc5ccccc5)c4)=CCC2=O)C3)CC(C)O1.

What is the InChIKey of 1-benzyl-N-[5-[5-[2-(2,6-dimethylmorpholin-4-yl)ethoxy]-1H-inden-2-yl]-4-oxocyclohexa-1,5-dien-1-yl]pyrazole-4-carboxamide?

The InChIKey is AJGYIKHBRFCOAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H36N4O4/c1-23-19-37(20-24(2)42-23)12-13-41-31-10-8-26-14-28(15-27(26)16-31)32-17-30(9-11-33(32)39)36-34(40)29-18-35-38(22-29)21-25-6-4-3-5-7-25/h3-10,15-18,22-24H,11-14,19-21H2,1-2H3,(H,36,40).

What are the key properties of 1-benzyl-N-[5-[5-[2-(2,6-dimethylmorpholin-4-yl)ethoxy]-1H-inden-2-yl]-4-oxocyclohexa-1,5-dien-1-yl]pyrazole-4-carboxamide?

1-benzyl-N-[5-[5-[2-(2,6-dimethylmorpholin-4-yl)ethoxy]-1H-inden-2-yl]-4-oxocyclohexa-1,5-dien-1-yl]pyrazole-4-carboxamide has a molecular weight of 564.69 g/mol, XLogP of 4.57, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-benzyl-N-[5-[5-[2-(2,6-dimethylmorpholin-4-yl)ethoxy]-1H-inden-2-yl]-4-oxocyclohexa-1,5-dien-1-yl]pyrazole-4-carboxamide is sourced from PubChem (CID 58117328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).