3-cyclobutyl-1-cyclohexyl-4-[6-[4-(2-methoxyethyl)piperazin-1-yl]-3-pyridinyl]pyrazolo[5,4-b]pyridine-6-carboxylic acid

C29H38N6O3 — CID 126742757

About 3-cyclobutyl-1-cyclohexyl-4-[6-[4-(2-methoxyethyl)piperazin-1-yl]-3-pyridinyl]pyrazolo[5,4-b]pyridine-6-carboxylic acid

3-cyclobutyl-1-cyclohexyl-4-[6-[4-(2-methoxyethyl)piperazin-1-yl]-3-pyridinyl]pyrazolo[5,4-b]pyridine-6-carboxylic acid (PubChem CID 126742757) has the molecular formula C29H38N6O3 and a molecular weight of 518.66 g/mol. Its IUPAC name is 3-cyclobutyl-1-cyclohexyl-4-[6-[4-(2-methoxyethyl)piperazin-1-yl]-3-pyridinyl]pyrazolo[5,4-b]pyridine-6-carboxylic acid.

Molecular Properties

• Compound Name: 3-cyclobutyl-1-cyclohexyl-4-[6-[4-(2-methoxyethyl)piperazin-1-yl]-3-pyridinyl]pyrazolo[5,4-b]pyridine-6-carboxylic acid
• PubChem CID: 126742757
• Molecular Formula: C29H38N6O3
• Molecular Weight: 518.66 g/mol
• Exact Mass: 518.30
• IUPAC Name: 3-cyclobutyl-1-cyclohexyl-4-[6-[4-(2-methoxyethyl)piperazin-1-yl]-3-pyridinyl]pyrazolo[5,4-b]pyridine-6-carboxylic acid
• SMILES: COCCN1CCN(c2ccc(-c3cc(C(=O)O)nc4c3c(C3CCC3)nn4C3CCCCC3)cn2)CC1
• InChI: InChI=1S/C29H38N6O3/c1-38-17-16-33-12-14-34(15-13-33)25-11-10-21(19-30-25)23-18-24(29(36)37)31-28-26(23)27(20-6-5-7-20)32-35(28)22-8-3-2-4-9-22/h10-11,18-20,22H,2-9,12-17H2,1H3,(H,36,37)
• InChIKey: MXANIJGLFIZXED-UHFFFAOYSA-N
• XLogP: 4.73
• TPSA: 96.61 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	518.66
LogP ≤ 5	4.73
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 3-cyclobutyl-1-cyclohexyl-4-[6-[4-(2-methoxyethyl)piperazin-1-yl]-3-pyridinyl]pyrazolo[5,4-b]pyridine-6-carboxylic acid?

The IUPAC name of 3-cyclobutyl-1-cyclohexyl-4-[6-[4-(2-methoxyethyl)piperazin-1-yl]-3-pyridinyl]pyrazolo[5,4-b]pyridine-6-carboxylic acid (CID 126742757) is 3-cyclobutyl-1-cyclohexyl-4-[6-[4-(2-methoxyethyl)piperazin-1-yl]-3-pyridinyl]pyrazolo[5,4-b]pyridine-6-carboxylic acid.

What is the SMILES notation for 3-cyclobutyl-1-cyclohexyl-4-[6-[4-(2-methoxyethyl)piperazin-1-yl]-3-pyridinyl]pyrazolo[5,4-b]pyridine-6-carboxylic acid?

The canonical SMILES for 3-cyclobutyl-1-cyclohexyl-4-[6-[4-(2-methoxyethyl)piperazin-1-yl]-3-pyridinyl]pyrazolo[5,4-b]pyridine-6-carboxylic acid is COCCN1CCN(c2ccc(-c3cc(C(=O)O)nc4c3c(C3CCC3)nn4C3CCCCC3)cn2)CC1.

What is the InChIKey of 3-cyclobutyl-1-cyclohexyl-4-[6-[4-(2-methoxyethyl)piperazin-1-yl]-3-pyridinyl]pyrazolo[5,4-b]pyridine-6-carboxylic acid?

The InChIKey is MXANIJGLFIZXED-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H38N6O3/c1-38-17-16-33-12-14-34(15-13-33)25-11-10-21(19-30-25)23-18-24(29(36)37)31-28-26(23)27(20-6-5-7-20)32-35(28)22-8-3-2-4-9-22/h10-11,18-20,22H,2-9,12-17H2,1H3,(H,36,37).

What are the key properties of 3-cyclobutyl-1-cyclohexyl-4-[6-[4-(2-methoxyethyl)piperazin-1-yl]-3-pyridinyl]pyrazolo[5,4-b]pyridine-6-carboxylic acid?

3-cyclobutyl-1-cyclohexyl-4-[6-[4-(2-methoxyethyl)piperazin-1-yl]-3-pyridinyl]pyrazolo[5,4-b]pyridine-6-carboxylic acid has a molecular weight of 518.66 g/mol, XLogP of 4.73, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-cyclobutyl-1-cyclohexyl-4-[6-[4-(2-methoxyethyl)piperazin-1-yl]-3-pyridinyl]pyrazolo[5,4-b]pyridine-6-carboxylic acid is sourced from PubChem (CID 126742757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).