3-[6-[5-[4-[4-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]pyrazol-1-yl]piperidin-1-yl]pentyl]pyrido[2,3-b]indol-9-yl]piperidine-2,6-dione

C39H41N9O3 — CID 153390746

About 3-[6-[5-[4-[4-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]pyrazol-1-yl]piperidin-1-yl]pentyl]pyrido[2,3-b]indol-9-yl]piperidine-2,6-dione

3-[6-[5-[4-[4-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]pyrazol-1-yl]piperidin-1-yl]pentyl]pyrido[2,3-b]indol-9-yl]piperidine-2,6-dione (PubChem CID 153390746) has the molecular formula C39H41N9O3 and a molecular weight of 683.82 g/mol. Its IUPAC name is 3-[6-[5-[4-[4-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]pyrazol-1-yl]piperidin-1-yl]pentyl]pyrido[2,3-b]indol-9-yl]piperidine-2,6-dione.

Molecular Properties

• Compound Name: 3-[6-[5-[4-[4-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]pyrazol-1-yl]piperidin-1-yl]pentyl]pyrido[2,3-b]indol-9-yl]piperidine-2,6-dione
• PubChem CID: 153390746
• Molecular Formula: C39H41N9O3
• Molecular Weight: 683.82 g/mol
• Exact Mass: 683.33
• IUPAC Name: 3-[6-[5-[4-[4-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]pyrazol-1-yl]piperidin-1-yl]pentyl]pyrido[2,3-b]indol-9-yl]piperidine-2,6-dione
• SMILES: Nc1nnc(-c2ccccc2O)cc1-c1cnn(C2CCN(CCCCCc3ccc4c(c3)c3cccnc3n4C3CCC(=O)NC3=O)CC2)c1
• InChI: InChI=1S/C39H41N9O3/c40-37-30(22-32(44-45-37)29-8-3-4-10-35(29)49)26-23-42-47(24-26)27-15-19-46(20-16-27)18-5-1-2-7-25-11-12-33-31(21-25)28-9-6-17-41-38(28)48(33)34-13-14-36(50)43-39(34)51/h3-4,6,8-12,17,21-24,27,34,49H,1-2,5,7,13-16,18-20H2,(H2,40,45)(H,43,50,51)
• InChIKey: NNMJJWIXWPONCU-UHFFFAOYSA-N
• XLogP: 5.83
• TPSA: 157.08 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	683.82
LogP ≤ 5	5.83
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[6-[5-[4-[4-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]pyrazol-1-yl]piperidin-1-yl]pentyl]pyrido[2,3-b]indol-9-yl]piperidine-2,6-dione?

The IUPAC name of 3-[6-[5-[4-[4-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]pyrazol-1-yl]piperidin-1-yl]pentyl]pyrido[2,3-b]indol-9-yl]piperidine-2,6-dione (CID 153390746) is 3-[6-[5-[4-[4-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]pyrazol-1-yl]piperidin-1-yl]pentyl]pyrido[2,3-b]indol-9-yl]piperidine-2,6-dione.

What is the SMILES notation for 3-[6-[5-[4-[4-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]pyrazol-1-yl]piperidin-1-yl]pentyl]pyrido[2,3-b]indol-9-yl]piperidine-2,6-dione?

The canonical SMILES for 3-[6-[5-[4-[4-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]pyrazol-1-yl]piperidin-1-yl]pentyl]pyrido[2,3-b]indol-9-yl]piperidine-2,6-dione is Nc1nnc(-c2ccccc2O)cc1-c1cnn(C2CCN(CCCCCc3ccc4c(c3)c3cccnc3n4C3CCC(=O)NC3=O)CC2)c1.

What is the InChIKey of 3-[6-[5-[4-[4-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]pyrazol-1-yl]piperidin-1-yl]pentyl]pyrido[2,3-b]indol-9-yl]piperidine-2,6-dione?

The InChIKey is NNMJJWIXWPONCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H41N9O3/c40-37-30(22-32(44-45-37)29-8-3-4-10-35(29)49)26-23-42-47(24-26)27-15-19-46(20-16-27)18-5-1-2-7-25-11-12-33-31(21-25)28-9-6-17-41-38(28)48(33)34-13-14-36(50)43-39(34)51/h3-4,6,8-12,17,21-24,27,34,49H,1-2,5,7,13-16,18-20H2,(H2,40,45)(H,43,50,51).

What are the key properties of 3-[6-[5-[4-[4-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]pyrazol-1-yl]piperidin-1-yl]pentyl]pyrido[2,3-b]indol-9-yl]piperidine-2,6-dione?

3-[6-[5-[4-[4-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]pyrazol-1-yl]piperidin-1-yl]pentyl]pyrido[2,3-b]indol-9-yl]piperidine-2,6-dione has a molecular weight of 683.82 g/mol, XLogP of 5.83, 10 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[6-[5-[4-[4-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]pyrazol-1-yl]piperidin-1-yl]pentyl]pyrido[2,3-b]indol-9-yl]piperidine-2,6-dione is sourced from PubChem (CID 153390746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).