methyl 2-[[[3-[[6-carbamoyl-5-[4-(morpholine-4-carbonyl)anilino]-1,2,4-triazin-3-yl]methyl]-4-methylcycloheptyl]amino]methyl]benzoate

C33H41N7O5 — CID 123376271

About methyl 2-[[[3-[[6-carbamoyl-5-[4-(morpholine-4-carbonyl)anilino]-1,2,4-triazin-3-yl]methyl]-4-methylcycloheptyl]amino]methyl]benzoate

methyl 2-[[[3-[[6-carbamoyl-5-[4-(morpholine-4-carbonyl)anilino]-1,2,4-triazin-3-yl]methyl]-4-methylcycloheptyl]amino]methyl]benzoate (PubChem CID 123376271) has the molecular formula C33H41N7O5 and a molecular weight of 615.74 g/mol. Its IUPAC name is methyl 2-[[[3-[[6-carbamoyl-5-[4-(morpholine-4-carbonyl)anilino]-1,2,4-triazin-3-yl]methyl]-4-methylcycloheptyl]amino]methyl]benzoate.

Molecular Properties

• Compound Name: methyl 2-[[[3-[[6-carbamoyl-5-[4-(morpholine-4-carbonyl)anilino]-1,2,4-triazin-3-yl]methyl]-4-methylcycloheptyl]amino]methyl]benzoate
• PubChem CID: 123376271
• Molecular Formula: C33H41N7O5
• Molecular Weight: 615.74 g/mol
• Exact Mass: 615.32
• IUPAC Name: methyl 2-[[[3-[[6-carbamoyl-5-[4-(morpholine-4-carbonyl)anilino]-1,2,4-triazin-3-yl]methyl]-4-methylcycloheptyl]amino]methyl]benzoate
• SMILES: COC(=O)c1ccccc1CNC1CCCC(C)C(Cc2nnc(C(N)=O)c(Nc3ccc(C(=O)N4CCOCC4)cc3)n2)C1
• InChI: InChI=1S/C33H41N7O5/c1-21-6-5-8-26(35-20-23-7-3-4-9-27(23)33(43)44-2)18-24(21)19-28-37-31(29(30(34)41)39-38-28)36-25-12-10-22(11-13-25)32(42)40-14-16-45-17-15-40/h3-4,7,9-13,21,24,26,35H,5-6,8,14-20H2,1-2H3,(H2,34,41)(H,36,37,38)
• InChIKey: GBYKEIQNHNADPQ-UHFFFAOYSA-N
• XLogP: 3.50
• TPSA: 161.66 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	615.74
LogP ≤ 5	3.50
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[[3-[[6-carbamoyl-5-[4-(morpholine-4-carbonyl)anilino]-1,2,4-triazin-3-yl]methyl]-4-methylcycloheptyl]amino]methyl]benzoate?

The IUPAC name of methyl 2-[[[3-[[6-carbamoyl-5-[4-(morpholine-4-carbonyl)anilino]-1,2,4-triazin-3-yl]methyl]-4-methylcycloheptyl]amino]methyl]benzoate (CID 123376271) is methyl 2-[[[3-[[6-carbamoyl-5-[4-(morpholine-4-carbonyl)anilino]-1,2,4-triazin-3-yl]methyl]-4-methylcycloheptyl]amino]methyl]benzoate.

What is the SMILES notation for methyl 2-[[[3-[[6-carbamoyl-5-[4-(morpholine-4-carbonyl)anilino]-1,2,4-triazin-3-yl]methyl]-4-methylcycloheptyl]amino]methyl]benzoate?

The canonical SMILES for methyl 2-[[[3-[[6-carbamoyl-5-[4-(morpholine-4-carbonyl)anilino]-1,2,4-triazin-3-yl]methyl]-4-methylcycloheptyl]amino]methyl]benzoate is COC(=O)c1ccccc1CNC1CCCC(C)C(Cc2nnc(C(N)=O)c(Nc3ccc(C(=O)N4CCOCC4)cc3)n2)C1.

What is the InChIKey of methyl 2-[[[3-[[6-carbamoyl-5-[4-(morpholine-4-carbonyl)anilino]-1,2,4-triazin-3-yl]methyl]-4-methylcycloheptyl]amino]methyl]benzoate?

The InChIKey is GBYKEIQNHNADPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H41N7O5/c1-21-6-5-8-26(35-20-23-7-3-4-9-27(23)33(43)44-2)18-24(21)19-28-37-31(29(30(34)41)39-38-28)36-25-12-10-22(11-13-25)32(42)40-14-16-45-17-15-40/h3-4,7,9-13,21,24,26,35H,5-6,8,14-20H2,1-2H3,(H2,34,41)(H,36,37,38).

What are the key properties of methyl 2-[[[3-[[6-carbamoyl-5-[4-(morpholine-4-carbonyl)anilino]-1,2,4-triazin-3-yl]methyl]-4-methylcycloheptyl]amino]methyl]benzoate?

methyl 2-[[[3-[[6-carbamoyl-5-[4-(morpholine-4-carbonyl)anilino]-1,2,4-triazin-3-yl]methyl]-4-methylcycloheptyl]amino]methyl]benzoate has a molecular weight of 615.74 g/mol, XLogP of 3.50, 10 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[[[3-[[6-carbamoyl-5-[4-(morpholine-4-carbonyl)anilino]-1,2,4-triazin-3-yl]methyl]-4-methylcycloheptyl]amino]methyl]benzoate is sourced from PubChem (CID 123376271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).