[3-[1-[(2-amino-2-methylpropanoyl)amino]-2-phenylmethoxyethyl]-8-methyl-[1,2,4]triazolo[4,3-a]pyridin-5-yl]methyl morpholine-4-carboxylate;methane

C27H38N6O5 — CID 158815770

About [3-[1-[(2-amino-2-methylpropanoyl)amino]-2-phenylmethoxyethyl]-8-methyl-[1,2,4]triazolo[4,3-a]pyridin-5-yl]methyl morpholine-4-carboxylate;methane

[3-[1-[(2-amino-2-methylpropanoyl)amino]-2-phenylmethoxyethyl]-8-methyl-[1,2,4]triazolo[4,3-a]pyridin-5-yl]methyl morpholine-4-carboxylate;methane (PubChem CID 158815770) has the molecular formula C27H38N6O5 and a molecular weight of 526.64 g/mol. Its IUPAC name is [3-[1-[(2-amino-2-methylpropanoyl)amino]-2-phenylmethoxyethyl]-8-methyl-[1,2,4]triazolo[4,3-a]pyridin-5-yl]methyl morpholine-4-carboxylate;methane.

Molecular Properties

• Compound Name: [3-[1-[(2-amino-2-methylpropanoyl)amino]-2-phenylmethoxyethyl]-8-methyl-[1,2,4]triazolo[4,3-a]pyridin-5-yl]methyl morpholine-4-carboxylate;methane
• PubChem CID: 158815770
• Molecular Formula: C27H38N6O5
• Molecular Weight: 526.64 g/mol
• Exact Mass: 526.29
• IUPAC Name: [3-[1-[(2-amino-2-methylpropanoyl)amino]-2-phenylmethoxyethyl]-8-methyl-[1,2,4]triazolo[4,3-a]pyridin-5-yl]methyl morpholine-4-carboxylate;methane
• SMILES: C.Cc1ccc(COC(=O)N2CCOCC2)n2c(C(COCc3ccccc3)NC(=O)C(C)(C)N)nnc12
• InChI: InChI=1S/C26H34N6O5.CH4/c1-18-9-10-20(16-37-25(34)31-11-13-35-14-12-31)32-22(18)29-30-23(32)21(28-24(33)26(2,3)27)17-36-15-19-7-5-4-6-8-19;/h4-10,21H,11-17,27H2,1-3H3,(H,28,33);1H4
• InChIKey: IVGAZGIEUFGCLZ-UHFFFAOYSA-N
• XLogP: 2.75
• TPSA: 133.31 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	526.64
LogP ≤ 5	2.75
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of [3-[1-[(2-amino-2-methylpropanoyl)amino]-2-phenylmethoxyethyl]-8-methyl-[1,2,4]triazolo[4,3-a]pyridin-5-yl]methyl morpholine-4-carboxylate;methane?

The IUPAC name of [3-[1-[(2-amino-2-methylpropanoyl)amino]-2-phenylmethoxyethyl]-8-methyl-[1,2,4]triazolo[4,3-a]pyridin-5-yl]methyl morpholine-4-carboxylate;methane (CID 158815770) is [3-[1-[(2-amino-2-methylpropanoyl)amino]-2-phenylmethoxyethyl]-8-methyl-[1,2,4]triazolo[4,3-a]pyridin-5-yl]methyl morpholine-4-carboxylate;methane.

What is the SMILES notation for [3-[1-[(2-amino-2-methylpropanoyl)amino]-2-phenylmethoxyethyl]-8-methyl-[1,2,4]triazolo[4,3-a]pyridin-5-yl]methyl morpholine-4-carboxylate;methane?

The canonical SMILES for [3-[1-[(2-amino-2-methylpropanoyl)amino]-2-phenylmethoxyethyl]-8-methyl-[1,2,4]triazolo[4,3-a]pyridin-5-yl]methyl morpholine-4-carboxylate;methane is C.Cc1ccc(COC(=O)N2CCOCC2)n2c(C(COCc3ccccc3)NC(=O)C(C)(C)N)nnc12.

What is the InChIKey of [3-[1-[(2-amino-2-methylpropanoyl)amino]-2-phenylmethoxyethyl]-8-methyl-[1,2,4]triazolo[4,3-a]pyridin-5-yl]methyl morpholine-4-carboxylate;methane?

The InChIKey is IVGAZGIEUFGCLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34N6O5.CH4/c1-18-9-10-20(16-37-25(34)31-11-13-35-14-12-31)32-22(18)29-30-23(32)21(28-24(33)26(2,3)27)17-36-15-19-7-5-4-6-8-19;/h4-10,21H,11-17,27H2,1-3H3,(H,28,33);1H4.

What are the key properties of [3-[1-[(2-amino-2-methylpropanoyl)amino]-2-phenylmethoxyethyl]-8-methyl-[1,2,4]triazolo[4,3-a]pyridin-5-yl]methyl morpholine-4-carboxylate;methane?

[3-[1-[(2-amino-2-methylpropanoyl)amino]-2-phenylmethoxyethyl]-8-methyl-[1,2,4]triazolo[4,3-a]pyridin-5-yl]methyl morpholine-4-carboxylate;methane has a molecular weight of 526.64 g/mol, XLogP of 2.75, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[1-[(2-amino-2-methylpropanoyl)amino]-2-phenylmethoxyethyl]-8-methyl-[1,2,4]triazolo[4,3-a]pyridin-5-yl]methyl morpholine-4-carboxylate;methane is sourced from PubChem (CID 158815770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).