4-(azepan-1-yl)-N-[2-methyl-3-[4-methyl-6-[4-(morpholine-4-carbonyl)anilino]-5-oxopyrazin-2-yl]phenyl]benzamide

C36H40N6O4 — CID 66895717

About 4-(azepan-1-yl)-N-[2-methyl-3-[4-methyl-6-[4-(morpholine-4-carbonyl)anilino]-5-oxopyrazin-2-yl]phenyl]benzamide

4-(azepan-1-yl)-N-[2-methyl-3-[4-methyl-6-[4-(morpholine-4-carbonyl)anilino]-5-oxopyrazin-2-yl]phenyl]benzamide (PubChem CID 66895717) has the molecular formula C36H40N6O4 and a molecular weight of 620.75 g/mol. Its IUPAC name is 4-(azepan-1-yl)-N-[2-methyl-3-[4-methyl-6-[4-(morpholine-4-carbonyl)anilino]-5-oxopyrazin-2-yl]phenyl]benzamide.

Molecular Properties

• Compound Name: 4-(azepan-1-yl)-N-[2-methyl-3-[4-methyl-6-[4-(morpholine-4-carbonyl)anilino]-5-oxopyrazin-2-yl]phenyl]benzamide
• PubChem CID: 66895717
• Molecular Formula: C36H40N6O4
• Molecular Weight: 620.75 g/mol
• Exact Mass: 620.31
• IUPAC Name: 4-(azepan-1-yl)-N-[2-methyl-3-[4-methyl-6-[4-(morpholine-4-carbonyl)anilino]-5-oxopyrazin-2-yl]phenyl]benzamide
• SMILES: Cc1c(NC(=O)c2ccc(N3CCCCCC3)cc2)cccc1-c1cn(C)c(=O)c(Nc2ccc(C(=O)N3CCOCC3)cc2)n1
• InChI: InChI=1S/C36H40N6O4/c1-25-30(8-7-9-31(25)39-34(43)26-12-16-29(17-13-26)41-18-5-3-4-6-19-41)32-24-40(2)36(45)33(38-32)37-28-14-10-27(11-15-28)35(44)42-20-22-46-23-21-42/h7-17,24H,3-6,18-23H2,1-2H3,(H,37,38)(H,39,43)
• InChIKey: LYENUZDMABTQCF-UHFFFAOYSA-N
• XLogP: 5.60
• TPSA: 108.80 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	620.75
LogP ≤ 5	5.60
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 4-(azepan-1-yl)-N-[2-methyl-3-[4-methyl-6-[4-(morpholine-4-carbonyl)anilino]-5-oxopyrazin-2-yl]phenyl]benzamide?

The IUPAC name of 4-(azepan-1-yl)-N-[2-methyl-3-[4-methyl-6-[4-(morpholine-4-carbonyl)anilino]-5-oxopyrazin-2-yl]phenyl]benzamide (CID 66895717) is 4-(azepan-1-yl)-N-[2-methyl-3-[4-methyl-6-[4-(morpholine-4-carbonyl)anilino]-5-oxopyrazin-2-yl]phenyl]benzamide.

What is the SMILES notation for 4-(azepan-1-yl)-N-[2-methyl-3-[4-methyl-6-[4-(morpholine-4-carbonyl)anilino]-5-oxopyrazin-2-yl]phenyl]benzamide?

The canonical SMILES for 4-(azepan-1-yl)-N-[2-methyl-3-[4-methyl-6-[4-(morpholine-4-carbonyl)anilino]-5-oxopyrazin-2-yl]phenyl]benzamide is Cc1c(NC(=O)c2ccc(N3CCCCCC3)cc2)cccc1-c1cn(C)c(=O)c(Nc2ccc(C(=O)N3CCOCC3)cc2)n1.

What is the InChIKey of 4-(azepan-1-yl)-N-[2-methyl-3-[4-methyl-6-[4-(morpholine-4-carbonyl)anilino]-5-oxopyrazin-2-yl]phenyl]benzamide?

The InChIKey is LYENUZDMABTQCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H40N6O4/c1-25-30(8-7-9-31(25)39-34(43)26-12-16-29(17-13-26)41-18-5-3-4-6-19-41)32-24-40(2)36(45)33(38-32)37-28-14-10-27(11-15-28)35(44)42-20-22-46-23-21-42/h7-17,24H,3-6,18-23H2,1-2H3,(H,37,38)(H,39,43).

What are the key properties of 4-(azepan-1-yl)-N-[2-methyl-3-[4-methyl-6-[4-(morpholine-4-carbonyl)anilino]-5-oxopyrazin-2-yl]phenyl]benzamide?

4-(azepan-1-yl)-N-[2-methyl-3-[4-methyl-6-[4-(morpholine-4-carbonyl)anilino]-5-oxopyrazin-2-yl]phenyl]benzamide has a molecular weight of 620.75 g/mol, XLogP of 5.60, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(azepan-1-yl)-N-[2-methyl-3-[4-methyl-6-[4-(morpholine-4-carbonyl)anilino]-5-oxopyrazin-2-yl]phenyl]benzamide is sourced from PubChem (CID 66895717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).