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

C37H37N9O3 — CID 153390463

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

3-[5-[2-[4-[[4-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]pyrazol-1-yl]methyl]piperidin-1-yl]ethyl]pyrido[2,3-b]indol-9-yl]piperidine-2,6-dione (PubChem CID 153390463) has the molecular formula C37H37N9O3 and a molecular weight of 655.76 g/mol. Its IUPAC name is 3-[5-[2-[4-[[4-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]pyrazol-1-yl]methyl]piperidin-1-yl]ethyl]pyrido[2,3-b]indol-9-yl]piperidine-2,6-dione.

Molecular Properties

• Compound Name: 3-[5-[2-[4-[[4-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]pyrazol-1-yl]methyl]piperidin-1-yl]ethyl]pyrido[2,3-b]indol-9-yl]piperidine-2,6-dione
• PubChem CID: 153390463
• Molecular Formula: C37H37N9O3
• Molecular Weight: 655.76 g/mol
• Exact Mass: 655.30
• IUPAC Name: 3-[5-[2-[4-[[4-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]pyrazol-1-yl]methyl]piperidin-1-yl]ethyl]pyrido[2,3-b]indol-9-yl]piperidine-2,6-dione
• SMILES: Nc1nnc(-c2ccccc2O)cc1-c1cnn(CC2CCN(CCc3cccc4c3c3cccnc3n4C3CCC(=O)NC3=O)CC2)c1
• InChI: InChI=1S/C37H37N9O3/c38-35-28(19-29(42-43-35)26-6-1-2-9-32(26)47)25-20-40-45(22-25)21-23-12-16-44(17-13-23)18-14-24-5-3-8-30-34(24)27-7-4-15-39-36(27)46(30)31-10-11-33(48)41-37(31)49/h1-9,15,19-20,22-23,31,47H,10-14,16-18,21H2,(H2,38,43)(H,41,48,49)
• InChIKey: KYWUTGGYEAHQCI-UHFFFAOYSA-N
• XLogP: 4.73
• TPSA: 157.08 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	655.76
LogP ≤ 5	4.73
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 3-[5-[2-[4-[[4-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]pyrazol-1-yl]methyl]piperidin-1-yl]ethyl]pyrido[2,3-b]indol-9-yl]piperidine-2,6-dione (CID 153390463) is 3-[5-[2-[4-[[4-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]pyrazol-1-yl]methyl]piperidin-1-yl]ethyl]pyrido[2,3-b]indol-9-yl]piperidine-2,6-dione.

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

The canonical SMILES for 3-[5-[2-[4-[[4-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]pyrazol-1-yl]methyl]piperidin-1-yl]ethyl]pyrido[2,3-b]indol-9-yl]piperidine-2,6-dione is Nc1nnc(-c2ccccc2O)cc1-c1cnn(CC2CCN(CCc3cccc4c3c3cccnc3n4C3CCC(=O)NC3=O)CC2)c1.

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

The InChIKey is KYWUTGGYEAHQCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H37N9O3/c38-35-28(19-29(42-43-35)26-6-1-2-9-32(26)47)25-20-40-45(22-25)21-23-12-16-44(17-13-23)18-14-24-5-3-8-30-34(24)27-7-4-15-39-36(27)46(30)31-10-11-33(48)41-37(31)49/h1-9,15,19-20,22-23,31,47H,10-14,16-18,21H2,(H2,38,43)(H,41,48,49).

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

3-[5-[2-[4-[[4-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]pyrazol-1-yl]methyl]piperidin-1-yl]ethyl]pyrido[2,3-b]indol-9-yl]piperidine-2,6-dione has a molecular weight of 655.76 g/mol, XLogP of 4.73, 8 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[5-[2-[4-[[4-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]pyrazol-1-yl]methyl]piperidin-1-yl]ethyl]pyrido[2,3-b]indol-9-yl]piperidine-2,6-dione is sourced from PubChem (CID 153390463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).