[3-[1-[[3-(diethylamino)cyclobutyl]sulfonylamino]-2-phenylmethoxyethyl]-[1,2,4]triazolo[4,3-a]pyridin-5-yl]methyl morpholine-4-carboxylate

C29H40N6O6S — CID 69275244

About [3-[1-[[3-(diethylamino)cyclobutyl]sulfonylamino]-2-phenylmethoxyethyl]-[1,2,4]triazolo[4,3-a]pyridin-5-yl]methyl morpholine-4-carboxylate

[3-[1-[[3-(diethylamino)cyclobutyl]sulfonylamino]-2-phenylmethoxyethyl]-[1,2,4]triazolo[4,3-a]pyridin-5-yl]methyl morpholine-4-carboxylate (PubChem CID 69275244) has the molecular formula C29H40N6O6S and a molecular weight of 600.74 g/mol. Its IUPAC name is [3-[1-[[3-(diethylamino)cyclobutyl]sulfonylamino]-2-phenylmethoxyethyl]-[1,2,4]triazolo[4,3-a]pyridin-5-yl]methyl morpholine-4-carboxylate.

Molecular Properties

• Compound Name: [3-[1-[[3-(diethylamino)cyclobutyl]sulfonylamino]-2-phenylmethoxyethyl]-[1,2,4]triazolo[4,3-a]pyridin-5-yl]methyl morpholine-4-carboxylate
• PubChem CID: 69275244
• Molecular Formula: C29H40N6O6S
• Molecular Weight: 600.74 g/mol
• Exact Mass: 600.27
• IUPAC Name: [3-[1-[[3-(diethylamino)cyclobutyl]sulfonylamino]-2-phenylmethoxyethyl]-[1,2,4]triazolo[4,3-a]pyridin-5-yl]methyl morpholine-4-carboxylate
• SMILES: CCN(CC)C1CC(S(=O)(=O)NC(COCc2ccccc2)c2nnc3cccc(COC(=O)N4CCOCC4)n23)C1
• InChI: InChI=1S/C29H40N6O6S/c1-3-33(4-2)24-17-25(18-24)42(37,38)32-26(21-40-19-22-9-6-5-7-10-22)28-31-30-27-12-8-11-23(35(27)28)20-41-29(36)34-13-15-39-16-14-34/h5-12,24-26,32H,3-4,13-21H2,1-2H3
• InChIKey: CCSGLBGQUQXHBF-UHFFFAOYSA-N
• XLogP: 2.75
• TPSA: 127.60 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 13
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	600.74
LogP ≤ 5	2.75
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of [3-[1-[[3-(diethylamino)cyclobutyl]sulfonylamino]-2-phenylmethoxyethyl]-[1,2,4]triazolo[4,3-a]pyridin-5-yl]methyl morpholine-4-carboxylate?

The IUPAC name of [3-[1-[[3-(diethylamino)cyclobutyl]sulfonylamino]-2-phenylmethoxyethyl]-[1,2,4]triazolo[4,3-a]pyridin-5-yl]methyl morpholine-4-carboxylate (CID 69275244) is [3-[1-[[3-(diethylamino)cyclobutyl]sulfonylamino]-2-phenylmethoxyethyl]-[1,2,4]triazolo[4,3-a]pyridin-5-yl]methyl morpholine-4-carboxylate.

What is the SMILES notation for [3-[1-[[3-(diethylamino)cyclobutyl]sulfonylamino]-2-phenylmethoxyethyl]-[1,2,4]triazolo[4,3-a]pyridin-5-yl]methyl morpholine-4-carboxylate?

The canonical SMILES for [3-[1-[[3-(diethylamino)cyclobutyl]sulfonylamino]-2-phenylmethoxyethyl]-[1,2,4]triazolo[4,3-a]pyridin-5-yl]methyl morpholine-4-carboxylate is CCN(CC)C1CC(S(=O)(=O)NC(COCc2ccccc2)c2nnc3cccc(COC(=O)N4CCOCC4)n23)C1.

What is the InChIKey of [3-[1-[[3-(diethylamino)cyclobutyl]sulfonylamino]-2-phenylmethoxyethyl]-[1,2,4]triazolo[4,3-a]pyridin-5-yl]methyl morpholine-4-carboxylate?

The InChIKey is CCSGLBGQUQXHBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H40N6O6S/c1-3-33(4-2)24-17-25(18-24)42(37,38)32-26(21-40-19-22-9-6-5-7-10-22)28-31-30-27-12-8-11-23(35(27)28)20-41-29(36)34-13-15-39-16-14-34/h5-12,24-26,32H,3-4,13-21H2,1-2H3.

What are the key properties of [3-[1-[[3-(diethylamino)cyclobutyl]sulfonylamino]-2-phenylmethoxyethyl]-[1,2,4]triazolo[4,3-a]pyridin-5-yl]methyl morpholine-4-carboxylate?

[3-[1-[[3-(diethylamino)cyclobutyl]sulfonylamino]-2-phenylmethoxyethyl]-[1,2,4]triazolo[4,3-a]pyridin-5-yl]methyl morpholine-4-carboxylate has a molecular weight of 600.74 g/mol, XLogP of 2.75, 13 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[1-[[3-(diethylamino)cyclobutyl]sulfonylamino]-2-phenylmethoxyethyl]-[1,2,4]triazolo[4,3-a]pyridin-5-yl]methyl morpholine-4-carboxylate is sourced from PubChem (CID 69275244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).