methyl 3-cyclobutyl-4-[4-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-4-hydroxypiperidin-1-yl]-1-phenylpyrazolo[5,4-b]pyridine-6-carboxylate

C28H35N5O5S — CID 126741704

About methyl 3-cyclobutyl-4-[4-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-4-hydroxypiperidin-1-yl]-1-phenylpyrazolo[5,4-b]pyridine-6-carboxylate

methyl 3-cyclobutyl-4-[4-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-4-hydroxypiperidin-1-yl]-1-phenylpyrazolo[5,4-b]pyridine-6-carboxylate (PubChem CID 126741704) has the molecular formula C28H35N5O5S and a molecular weight of 553.69 g/mol. Its IUPAC name is methyl 3-cyclobutyl-4-[4-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-4-hydroxypiperidin-1-yl]-1-phenylpyrazolo[5,4-b]pyridine-6-carboxylate.

Molecular Properties

• Compound Name: methyl 3-cyclobutyl-4-[4-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-4-hydroxypiperidin-1-yl]-1-phenylpyrazolo[5,4-b]pyridine-6-carboxylate
• PubChem CID: 126741704
• Molecular Formula: C28H35N5O5S
• Molecular Weight: 553.69 g/mol
• Exact Mass: 553.24
• IUPAC Name: methyl 3-cyclobutyl-4-[4-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-4-hydroxypiperidin-1-yl]-1-phenylpyrazolo[5,4-b]pyridine-6-carboxylate
• SMILES: COC(=O)c1cc(N2CCC(O)(CN3CCS(=O)(=O)CC3)CC2)c2c(C3CCC3)nn(-c3ccccc3)c2n1
• InChI: InChI=1S/C28H35N5O5S/c1-38-27(34)22-18-23(32-12-10-28(35,11-13-32)19-31-14-16-39(36,37)17-15-31)24-25(20-6-5-7-20)30-33(26(24)29-22)21-8-3-2-4-9-21/h2-4,8-9,18,20,35H,5-7,10-17,19H2,1H3
• InChIKey: KSYLEZIPYKGJHP-UHFFFAOYSA-N
• XLogP: 2.54
• TPSA: 117.86 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	553.69
LogP ≤ 5	2.54
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of methyl 3-cyclobutyl-4-[4-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-4-hydroxypiperidin-1-yl]-1-phenylpyrazolo[5,4-b]pyridine-6-carboxylate?

The IUPAC name of methyl 3-cyclobutyl-4-[4-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-4-hydroxypiperidin-1-yl]-1-phenylpyrazolo[5,4-b]pyridine-6-carboxylate (CID 126741704) is methyl 3-cyclobutyl-4-[4-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-4-hydroxypiperidin-1-yl]-1-phenylpyrazolo[5,4-b]pyridine-6-carboxylate.

What is the SMILES notation for methyl 3-cyclobutyl-4-[4-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-4-hydroxypiperidin-1-yl]-1-phenylpyrazolo[5,4-b]pyridine-6-carboxylate?

The canonical SMILES for methyl 3-cyclobutyl-4-[4-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-4-hydroxypiperidin-1-yl]-1-phenylpyrazolo[5,4-b]pyridine-6-carboxylate is COC(=O)c1cc(N2CCC(O)(CN3CCS(=O)(=O)CC3)CC2)c2c(C3CCC3)nn(-c3ccccc3)c2n1.

What is the InChIKey of methyl 3-cyclobutyl-4-[4-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-4-hydroxypiperidin-1-yl]-1-phenylpyrazolo[5,4-b]pyridine-6-carboxylate?

The InChIKey is KSYLEZIPYKGJHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H35N5O5S/c1-38-27(34)22-18-23(32-12-10-28(35,11-13-32)19-31-14-16-39(36,37)17-15-31)24-25(20-6-5-7-20)30-33(26(24)29-22)21-8-3-2-4-9-21/h2-4,8-9,18,20,35H,5-7,10-17,19H2,1H3.

What are the key properties of methyl 3-cyclobutyl-4-[4-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-4-hydroxypiperidin-1-yl]-1-phenylpyrazolo[5,4-b]pyridine-6-carboxylate?

methyl 3-cyclobutyl-4-[4-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-4-hydroxypiperidin-1-yl]-1-phenylpyrazolo[5,4-b]pyridine-6-carboxylate has a molecular weight of 553.69 g/mol, XLogP of 2.54, 6 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 3-cyclobutyl-4-[4-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-4-hydroxypiperidin-1-yl]-1-phenylpyrazolo[5,4-b]pyridine-6-carboxylate is sourced from PubChem (CID 126741704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).