benzyl 4-[2-[3-cyclobutyl-4-[4-(methoxymethyl)piperidin-1-yl]-1-phenylpyrazolo[5,4-b]pyridin-6-yl]-2-oxoethyl]sulfonylpiperidine-1-carboxylate

C38H45N5O6S — CID 146587257

About benzyl 4-[2-[3-cyclobutyl-4-[4-(methoxymethyl)piperidin-1-yl]-1-phenylpyrazolo[5,4-b]pyridin-6-yl]-2-oxoethyl]sulfonylpiperidine-1-carboxylate

benzyl 4-[2-[3-cyclobutyl-4-[4-(methoxymethyl)piperidin-1-yl]-1-phenylpyrazolo[5,4-b]pyridin-6-yl]-2-oxoethyl]sulfonylpiperidine-1-carboxylate (PubChem CID 146587257) has the molecular formula C38H45N5O6S and a molecular weight of 699.87 g/mol. Its IUPAC name is benzyl 4-[2-[3-cyclobutyl-4-[4-(methoxymethyl)piperidin-1-yl]-1-phenylpyrazolo[5,4-b]pyridin-6-yl]-2-oxoethyl]sulfonylpiperidine-1-carboxylate.

Molecular Properties

• Compound Name: benzyl 4-[2-[3-cyclobutyl-4-[4-(methoxymethyl)piperidin-1-yl]-1-phenylpyrazolo[5,4-b]pyridin-6-yl]-2-oxoethyl]sulfonylpiperidine-1-carboxylate
• PubChem CID: 146587257
• Molecular Formula: C38H45N5O6S
• Molecular Weight: 699.87 g/mol
• Exact Mass: 699.31
• IUPAC Name: benzyl 4-[2-[3-cyclobutyl-4-[4-(methoxymethyl)piperidin-1-yl]-1-phenylpyrazolo[5,4-b]pyridin-6-yl]-2-oxoethyl]sulfonylpiperidine-1-carboxylate
• SMILES: COCC1CCN(c2cc(C(=O)CS(=O)(=O)C3CCN(C(=O)OCc4ccccc4)CC3)nc3c2c(C2CCC2)nn3-c2ccccc2)CC1
• InChI: InChI=1S/C38H45N5O6S/c1-48-24-28-15-19-41(20-16-28)33-23-32(39-37-35(33)36(29-11-8-12-29)40-43(37)30-13-6-3-7-14-30)34(44)26-50(46,47)31-17-21-42(22-18-31)38(45)49-25-27-9-4-2-5-10-27/h2-7,9-10,13-14,23,28-29,31H,8,11-12,15-22,24-26H2,1H3
• InChIKey: YEEIVVHRKLWDGC-UHFFFAOYSA-N
• XLogP: 5.95
• TPSA: 123.93 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	699.87
LogP ≤ 5	5.95
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of benzyl 4-[2-[3-cyclobutyl-4-[4-(methoxymethyl)piperidin-1-yl]-1-phenylpyrazolo[5,4-b]pyridin-6-yl]-2-oxoethyl]sulfonylpiperidine-1-carboxylate?

The IUPAC name of benzyl 4-[2-[3-cyclobutyl-4-[4-(methoxymethyl)piperidin-1-yl]-1-phenylpyrazolo[5,4-b]pyridin-6-yl]-2-oxoethyl]sulfonylpiperidine-1-carboxylate (CID 146587257) is benzyl 4-[2-[3-cyclobutyl-4-[4-(methoxymethyl)piperidin-1-yl]-1-phenylpyrazolo[5,4-b]pyridin-6-yl]-2-oxoethyl]sulfonylpiperidine-1-carboxylate.

What is the SMILES notation for benzyl 4-[2-[3-cyclobutyl-4-[4-(methoxymethyl)piperidin-1-yl]-1-phenylpyrazolo[5,4-b]pyridin-6-yl]-2-oxoethyl]sulfonylpiperidine-1-carboxylate?

The canonical SMILES for benzyl 4-[2-[3-cyclobutyl-4-[4-(methoxymethyl)piperidin-1-yl]-1-phenylpyrazolo[5,4-b]pyridin-6-yl]-2-oxoethyl]sulfonylpiperidine-1-carboxylate is COCC1CCN(c2cc(C(=O)CS(=O)(=O)C3CCN(C(=O)OCc4ccccc4)CC3)nc3c2c(C2CCC2)nn3-c2ccccc2)CC1.

What is the InChIKey of benzyl 4-[2-[3-cyclobutyl-4-[4-(methoxymethyl)piperidin-1-yl]-1-phenylpyrazolo[5,4-b]pyridin-6-yl]-2-oxoethyl]sulfonylpiperidine-1-carboxylate?

The InChIKey is YEEIVVHRKLWDGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H45N5O6S/c1-48-24-28-15-19-41(20-16-28)33-23-32(39-37-35(33)36(29-11-8-12-29)40-43(37)30-13-6-3-7-14-30)34(44)26-50(46,47)31-17-21-42(22-18-31)38(45)49-25-27-9-4-2-5-10-27/h2-7,9-10,13-14,23,28-29,31H,8,11-12,15-22,24-26H2,1H3.

What are the key properties of benzyl 4-[2-[3-cyclobutyl-4-[4-(methoxymethyl)piperidin-1-yl]-1-phenylpyrazolo[5,4-b]pyridin-6-yl]-2-oxoethyl]sulfonylpiperidine-1-carboxylate?

benzyl 4-[2-[3-cyclobutyl-4-[4-(methoxymethyl)piperidin-1-yl]-1-phenylpyrazolo[5,4-b]pyridin-6-yl]-2-oxoethyl]sulfonylpiperidine-1-carboxylate has a molecular weight of 699.87 g/mol, XLogP of 5.95, 11 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl 4-[2-[3-cyclobutyl-4-[4-(methoxymethyl)piperidin-1-yl]-1-phenylpyrazolo[5,4-b]pyridin-6-yl]-2-oxoethyl]sulfonylpiperidine-1-carboxylate is sourced from PubChem (CID 146587257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).