N-[1-[4-[[4-[4-morpholin-4-yl-6-(4-propan-2-yl-1,4-diazepan-1-yl)-1,3,5-triazin-2-yl]phenyl]carbamoylamino]benzoyl]piperidin-4-yl]acetamide

C36H48N10O4 — CID 67438363

About N-[1-[4-[[4-[4-morpholin-4-yl-6-(4-propan-2-yl-1,4-diazepan-1-yl)-1,3,5-triazin-2-yl]phenyl]carbamoylamino]benzoyl]piperidin-4-yl]acetamide

N-[1-[4-[[4-[4-morpholin-4-yl-6-(4-propan-2-yl-1,4-diazepan-1-yl)-1,3,5-triazin-2-yl]phenyl]carbamoylamino]benzoyl]piperidin-4-yl]acetamide (PubChem CID 67438363) has the molecular formula C36H48N10O4 and a molecular weight of 684.85 g/mol. Its IUPAC name is N-[1-[4-[[4-[4-morpholin-4-yl-6-(4-propan-2-yl-1,4-diazepan-1-yl)-1,3,5-triazin-2-yl]phenyl]carbamoylamino]benzoyl]piperidin-4-yl]acetamide.

Molecular Properties

• Compound Name: N-[1-[4-[[4-[4-morpholin-4-yl-6-(4-propan-2-yl-1,4-diazepan-1-yl)-1,3,5-triazin-2-yl]phenyl]carbamoylamino]benzoyl]piperidin-4-yl]acetamide
• PubChem CID: 67438363
• Molecular Formula: C36H48N10O4
• Molecular Weight: 684.85 g/mol
• Exact Mass: 684.39
• IUPAC Name: N-[1-[4-[[4-[4-morpholin-4-yl-6-(4-propan-2-yl-1,4-diazepan-1-yl)-1,3,5-triazin-2-yl]phenyl]carbamoylamino]benzoyl]piperidin-4-yl]acetamide
• SMILES: CC(=O)NC1CCN(C(=O)c2ccc(NC(=O)Nc3ccc(-c4nc(N5CCOCC5)nc(N5CCCN(C(C)C)CC5)n4)cc3)cc2)CC1
• InChI: InChI=1S/C36H48N10O4/c1-25(2)43-15-4-16-45(20-19-43)34-40-32(41-35(42-34)46-21-23-50-24-22-46)27-5-9-29(10-6-27)38-36(49)39-30-11-7-28(8-12-30)33(48)44-17-13-31(14-18-44)37-26(3)47/h5-12,25,31H,4,13-24H2,1-3H3,(H,37,47)(H2,38,39,49)
• InChIKey: NJMLZERFGZKOTP-UHFFFAOYSA-N
• XLogP: 3.68
• TPSA: 148.16 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	684.85
LogP ≤ 5	3.68
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of N-[1-[4-[[4-[4-morpholin-4-yl-6-(4-propan-2-yl-1,4-diazepan-1-yl)-1,3,5-triazin-2-yl]phenyl]carbamoylamino]benzoyl]piperidin-4-yl]acetamide?

The IUPAC name of N-[1-[4-[[4-[4-morpholin-4-yl-6-(4-propan-2-yl-1,4-diazepan-1-yl)-1,3,5-triazin-2-yl]phenyl]carbamoylamino]benzoyl]piperidin-4-yl]acetamide (CID 67438363) is N-[1-[4-[[4-[4-morpholin-4-yl-6-(4-propan-2-yl-1,4-diazepan-1-yl)-1,3,5-triazin-2-yl]phenyl]carbamoylamino]benzoyl]piperidin-4-yl]acetamide.

What is the SMILES notation for N-[1-[4-[[4-[4-morpholin-4-yl-6-(4-propan-2-yl-1,4-diazepan-1-yl)-1,3,5-triazin-2-yl]phenyl]carbamoylamino]benzoyl]piperidin-4-yl]acetamide?

The canonical SMILES for N-[1-[4-[[4-[4-morpholin-4-yl-6-(4-propan-2-yl-1,4-diazepan-1-yl)-1,3,5-triazin-2-yl]phenyl]carbamoylamino]benzoyl]piperidin-4-yl]acetamide is CC(=O)NC1CCN(C(=O)c2ccc(NC(=O)Nc3ccc(-c4nc(N5CCOCC5)nc(N5CCCN(C(C)C)CC5)n4)cc3)cc2)CC1.

What is the InChIKey of N-[1-[4-[[4-[4-morpholin-4-yl-6-(4-propan-2-yl-1,4-diazepan-1-yl)-1,3,5-triazin-2-yl]phenyl]carbamoylamino]benzoyl]piperidin-4-yl]acetamide?

The InChIKey is NJMLZERFGZKOTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H48N10O4/c1-25(2)43-15-4-16-45(20-19-43)34-40-32(41-35(42-34)46-21-23-50-24-22-46)27-5-9-29(10-6-27)38-36(49)39-30-11-7-28(8-12-30)33(48)44-17-13-31(14-18-44)37-26(3)47/h5-12,25,31H,4,13-24H2,1-3H3,(H,37,47)(H2,38,39,49).

What are the key properties of N-[1-[4-[[4-[4-morpholin-4-yl-6-(4-propan-2-yl-1,4-diazepan-1-yl)-1,3,5-triazin-2-yl]phenyl]carbamoylamino]benzoyl]piperidin-4-yl]acetamide?

N-[1-[4-[[4-[4-morpholin-4-yl-6-(4-propan-2-yl-1,4-diazepan-1-yl)-1,3,5-triazin-2-yl]phenyl]carbamoylamino]benzoyl]piperidin-4-yl]acetamide has a molecular weight of 684.85 g/mol, XLogP of 3.68, 8 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-[4-[[4-[4-morpholin-4-yl-6-(4-propan-2-yl-1,4-diazepan-1-yl)-1,3,5-triazin-2-yl]phenyl]carbamoylamino]benzoyl]piperidin-4-yl]acetamide is sourced from PubChem (CID 67438363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).