ethane;ethyl 3-cyclobutyl-1-(3-methylphenyl)-4-(4-morpholin-4-ylpiperidin-1-yl)pyrazolo[5,4-b]pyridine-6-carboxylate

C31H43N5O3 — CID 145290255

About ethane;ethyl 3-cyclobutyl-1-(3-methylphenyl)-4-(4-morpholin-4-ylpiperidin-1-yl)pyrazolo[5,4-b]pyridine-6-carboxylate

ethane;ethyl 3-cyclobutyl-1-(3-methylphenyl)-4-(4-morpholin-4-ylpiperidin-1-yl)pyrazolo[5,4-b]pyridine-6-carboxylate (PubChem CID 145290255) has the molecular formula C31H43N5O3 and a molecular weight of 533.72 g/mol. Its IUPAC name is ethane;ethyl 3-cyclobutyl-1-(3-methylphenyl)-4-(4-morpholin-4-ylpiperidin-1-yl)pyrazolo[5,4-b]pyridine-6-carboxylate.

Molecular Properties

• Compound Name: ethane;ethyl 3-cyclobutyl-1-(3-methylphenyl)-4-(4-morpholin-4-ylpiperidin-1-yl)pyrazolo[5,4-b]pyridine-6-carboxylate
• PubChem CID: 145290255
• Molecular Formula: C31H43N5O3
• Molecular Weight: 533.72 g/mol
• Exact Mass: 533.34
• IUPAC Name: ethane;ethyl 3-cyclobutyl-1-(3-methylphenyl)-4-(4-morpholin-4-ylpiperidin-1-yl)pyrazolo[5,4-b]pyridine-6-carboxylate
• SMILES: CC.CCOC(=O)c1cc(N2CCC(N3CCOCC3)CC2)c2c(C3CCC3)nn(-c3cccc(C)c3)c2n1
• InChI: InChI=1S/C29H37N5O3.C2H6/c1-3-37-29(35)24-19-25(33-12-10-22(11-13-33)32-14-16-36-17-15-32)26-27(21-7-5-8-21)31-34(28(26)30-24)23-9-4-6-20(2)18-23;1-2/h4,6,9,18-19,21-22H,3,5,7-8,10-17H2,1-2H3;1-2H3
• InChIKey: XSKNCHJGWWMOBU-UHFFFAOYSA-N
• XLogP: 5.50
• TPSA: 72.72 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	533.72
LogP ≤ 5	5.50
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of ethane;ethyl 3-cyclobutyl-1-(3-methylphenyl)-4-(4-morpholin-4-ylpiperidin-1-yl)pyrazolo[5,4-b]pyridine-6-carboxylate?

The IUPAC name of ethane;ethyl 3-cyclobutyl-1-(3-methylphenyl)-4-(4-morpholin-4-ylpiperidin-1-yl)pyrazolo[5,4-b]pyridine-6-carboxylate (CID 145290255) is ethane;ethyl 3-cyclobutyl-1-(3-methylphenyl)-4-(4-morpholin-4-ylpiperidin-1-yl)pyrazolo[5,4-b]pyridine-6-carboxylate.

What is the SMILES notation for ethane;ethyl 3-cyclobutyl-1-(3-methylphenyl)-4-(4-morpholin-4-ylpiperidin-1-yl)pyrazolo[5,4-b]pyridine-6-carboxylate?

The canonical SMILES for ethane;ethyl 3-cyclobutyl-1-(3-methylphenyl)-4-(4-morpholin-4-ylpiperidin-1-yl)pyrazolo[5,4-b]pyridine-6-carboxylate is CC.CCOC(=O)c1cc(N2CCC(N3CCOCC3)CC2)c2c(C3CCC3)nn(-c3cccc(C)c3)c2n1.

What is the InChIKey of ethane;ethyl 3-cyclobutyl-1-(3-methylphenyl)-4-(4-morpholin-4-ylpiperidin-1-yl)pyrazolo[5,4-b]pyridine-6-carboxylate?

The InChIKey is XSKNCHJGWWMOBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H37N5O3.C2H6/c1-3-37-29(35)24-19-25(33-12-10-22(11-13-33)32-14-16-36-17-15-32)26-27(21-7-5-8-21)31-34(28(26)30-24)23-9-4-6-20(2)18-23;1-2/h4,6,9,18-19,21-22H,3,5,7-8,10-17H2,1-2H3;1-2H3.

What are the key properties of ethane;ethyl 3-cyclobutyl-1-(3-methylphenyl)-4-(4-morpholin-4-ylpiperidin-1-yl)pyrazolo[5,4-b]pyridine-6-carboxylate?

ethane;ethyl 3-cyclobutyl-1-(3-methylphenyl)-4-(4-morpholin-4-ylpiperidin-1-yl)pyrazolo[5,4-b]pyridine-6-carboxylate has a molecular weight of 533.72 g/mol, XLogP of 5.50, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethane;ethyl 3-cyclobutyl-1-(3-methylphenyl)-4-(4-morpholin-4-ylpiperidin-1-yl)pyrazolo[5,4-b]pyridine-6-carboxylate is sourced from PubChem (CID 145290255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).