2-[6-[4-[4-[4-[3-(2-hydroxyphenyl)pyrrolo[3,2-c]pyridazin-5-yl]phenyl]piperidin-1-yl]piperidin-1-yl]-2-oxobenzo[cd]indol-1-yl]-N-methyl-5-oxopentanamide

C45H45N7O4 — CID 177338786

About 2-[6-[4-[4-[4-[3-(2-hydroxyphenyl)pyrrolo[3,2-c]pyridazin-5-yl]phenyl]piperidin-1-yl]piperidin-1-yl]-2-oxobenzo[cd]indol-1-yl]-N-methyl-5-oxopentanamide

2-[6-[4-[4-[4-[3-(2-hydroxyphenyl)pyrrolo[3,2-c]pyridazin-5-yl]phenyl]piperidin-1-yl]piperidin-1-yl]-2-oxobenzo[cd]indol-1-yl]-N-methyl-5-oxopentanamide (PubChem CID 177338786) has the molecular formula C45H45N7O4 and a molecular weight of 747.90 g/mol. Its IUPAC name is 2-[6-[4-[4-[4-[3-(2-hydroxyphenyl)pyrrolo[3,2-c]pyridazin-5-yl]phenyl]piperidin-1-yl]piperidin-1-yl]-2-oxobenzo[cd]indol-1-yl]-N-methyl-5-oxopentanamide.

Molecular Properties

• Compound Name: 2-[6-[4-[4-[4-[3-(2-hydroxyphenyl)pyrrolo[3,2-c]pyridazin-5-yl]phenyl]piperidin-1-yl]piperidin-1-yl]-2-oxobenzo[cd]indol-1-yl]-N-methyl-5-oxopentanamide
• PubChem CID: 177338786
• Molecular Formula: C45H45N7O4
• Molecular Weight: 747.90 g/mol
• Exact Mass: 747.35
• IUPAC Name: 2-[6-[4-[4-[4-[3-(2-hydroxyphenyl)pyrrolo[3,2-c]pyridazin-5-yl]phenyl]piperidin-1-yl]piperidin-1-yl]-2-oxobenzo[cd]indol-1-yl]-N-methyl-5-oxopentanamide
• SMILES: CNC(=O)C(CCC=O)N1C(=O)c2cccc3c(N4CCC(N5CCC(c6ccc(-n7ccc8nnc(-c9ccccc9O)cc87)cc6)CC5)CC4)ccc1c23
• InChI: InChI=1S/C45H45N7O4/c1-46-44(55)40(9-5-27-53)52-39-16-15-38(34-7-4-8-35(43(34)39)45(52)56)50-24-19-31(20-25-50)49-22-17-30(18-23-49)29-11-13-32(14-12-29)51-26-21-36-41(51)28-37(48-47-36)33-6-2-3-10-42(33)54/h2-4,6-8,10-16,21,26-28,30-31,40,54H,5,9,17-20,22-25H2,1H3,(H,46,55)
• InChIKey: XDCRHGAPLPRDDI-UHFFFAOYSA-N
• XLogP: 6.85
• TPSA: 123.90 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	747.90
LogP ≤ 5	6.85
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[6-[4-[4-[4-[3-(2-hydroxyphenyl)pyrrolo[3,2-c]pyridazin-5-yl]phenyl]piperidin-1-yl]piperidin-1-yl]-2-oxobenzo[cd]indol-1-yl]-N-methyl-5-oxopentanamide?

The IUPAC name of 2-[6-[4-[4-[4-[3-(2-hydroxyphenyl)pyrrolo[3,2-c]pyridazin-5-yl]phenyl]piperidin-1-yl]piperidin-1-yl]-2-oxobenzo[cd]indol-1-yl]-N-methyl-5-oxopentanamide (CID 177338786) is 2-[6-[4-[4-[4-[3-(2-hydroxyphenyl)pyrrolo[3,2-c]pyridazin-5-yl]phenyl]piperidin-1-yl]piperidin-1-yl]-2-oxobenzo[cd]indol-1-yl]-N-methyl-5-oxopentanamide.

What is the SMILES notation for 2-[6-[4-[4-[4-[3-(2-hydroxyphenyl)pyrrolo[3,2-c]pyridazin-5-yl]phenyl]piperidin-1-yl]piperidin-1-yl]-2-oxobenzo[cd]indol-1-yl]-N-methyl-5-oxopentanamide?

The canonical SMILES for 2-[6-[4-[4-[4-[3-(2-hydroxyphenyl)pyrrolo[3,2-c]pyridazin-5-yl]phenyl]piperidin-1-yl]piperidin-1-yl]-2-oxobenzo[cd]indol-1-yl]-N-methyl-5-oxopentanamide is CNC(=O)C(CCC=O)N1C(=O)c2cccc3c(N4CCC(N5CCC(c6ccc(-n7ccc8nnc(-c9ccccc9O)cc87)cc6)CC5)CC4)ccc1c23.

What is the InChIKey of 2-[6-[4-[4-[4-[3-(2-hydroxyphenyl)pyrrolo[3,2-c]pyridazin-5-yl]phenyl]piperidin-1-yl]piperidin-1-yl]-2-oxobenzo[cd]indol-1-yl]-N-methyl-5-oxopentanamide?

The InChIKey is XDCRHGAPLPRDDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H45N7O4/c1-46-44(55)40(9-5-27-53)52-39-16-15-38(34-7-4-8-35(43(34)39)45(52)56)50-24-19-31(20-25-50)49-22-17-30(18-23-49)29-11-13-32(14-12-29)51-26-21-36-41(51)28-37(48-47-36)33-6-2-3-10-42(33)54/h2-4,6-8,10-16,21,26-28,30-31,40,54H,5,9,17-20,22-25H2,1H3,(H,46,55).

What are the key properties of 2-[6-[4-[4-[4-[3-(2-hydroxyphenyl)pyrrolo[3,2-c]pyridazin-5-yl]phenyl]piperidin-1-yl]piperidin-1-yl]-2-oxobenzo[cd]indol-1-yl]-N-methyl-5-oxopentanamide?

2-[6-[4-[4-[4-[3-(2-hydroxyphenyl)pyrrolo[3,2-c]pyridazin-5-yl]phenyl]piperidin-1-yl]piperidin-1-yl]-2-oxobenzo[cd]indol-1-yl]-N-methyl-5-oxopentanamide has a molecular weight of 747.90 g/mol, XLogP of 6.85, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[6-[4-[4-[4-[3-(2-hydroxyphenyl)pyrrolo[3,2-c]pyridazin-5-yl]phenyl]piperidin-1-yl]piperidin-1-yl]-2-oxobenzo[cd]indol-1-yl]-N-methyl-5-oxopentanamide is sourced from PubChem (CID 177338786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).