3-methoxy-N-[(2R)-2-methylbutyl]-N-[2-oxo-2-[4-[6-(4-phenylphenyl)pyridazin-3-yl]piperazin-1-yl]ethyl]benzamide

C35H39N5O3 — CID 98371817

About 3-methoxy-N-[(2R)-2-methylbutyl]-N-[2-oxo-2-[4-[6-(4-phenylphenyl)pyridazin-3-yl]piperazin-1-yl]ethyl]benzamide

3-methoxy-N-[(2R)-2-methylbutyl]-N-[2-oxo-2-[4-[6-(4-phenylphenyl)pyridazin-3-yl]piperazin-1-yl]ethyl]benzamide (PubChem CID 98371817) has the molecular formula C35H39N5O3 and a molecular weight of 577.73 g/mol. Its IUPAC name is 3-methoxy-N-[(2R)-2-methylbutyl]-N-[2-oxo-2-[4-[6-(4-phenylphenyl)pyridazin-3-yl]piperazin-1-yl]ethyl]benzamide.

Molecular Properties

• Compound Name: 3-methoxy-N-[(2R)-2-methylbutyl]-N-[2-oxo-2-[4-[6-(4-phenylphenyl)pyridazin-3-yl]piperazin-1-yl]ethyl]benzamide
• PubChem CID: 98371817
• Molecular Formula: C35H39N5O3
• Molecular Weight: 577.73 g/mol
• Exact Mass: 577.31
• IUPAC Name: 3-methoxy-N-[(2R)-2-methylbutyl]-N-[2-oxo-2-[4-[6-(4-phenylphenyl)pyridazin-3-yl]piperazin-1-yl]ethyl]benzamide
• SMILES: CC[C@@H](C)CN(CC(=O)N1CCN(c2ccc(-c3ccc(-c4ccccc4)cc3)nn2)CC1)C(=O)c1cccc(OC)c1
• InChI: InChI=1S/C35H39N5O3/c1-4-26(2)24-40(35(42)30-11-8-12-31(23-30)43-3)25-34(41)39-21-19-38(20-22-39)33-18-17-32(36-37-33)29-15-13-28(14-16-29)27-9-6-5-7-10-27/h5-18,23,26H,4,19-22,24-25H2,1-3H3/t26-/m1/s1
• InChIKey: GJBKASXHNIZFHP-AREMUKBSSA-N
• XLogP: 5.66
• TPSA: 78.87 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	577.73
LogP ≤ 5	5.66
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 3-methoxy-N-[(2R)-2-methylbutyl]-N-[2-oxo-2-[4-[6-(4-phenylphenyl)pyridazin-3-yl]piperazin-1-yl]ethyl]benzamide?

The IUPAC name of 3-methoxy-N-[(2R)-2-methylbutyl]-N-[2-oxo-2-[4-[6-(4-phenylphenyl)pyridazin-3-yl]piperazin-1-yl]ethyl]benzamide (CID 98371817) is 3-methoxy-N-[(2R)-2-methylbutyl]-N-[2-oxo-2-[4-[6-(4-phenylphenyl)pyridazin-3-yl]piperazin-1-yl]ethyl]benzamide.

What is the SMILES notation for 3-methoxy-N-[(2R)-2-methylbutyl]-N-[2-oxo-2-[4-[6-(4-phenylphenyl)pyridazin-3-yl]piperazin-1-yl]ethyl]benzamide?

The canonical SMILES for 3-methoxy-N-[(2R)-2-methylbutyl]-N-[2-oxo-2-[4-[6-(4-phenylphenyl)pyridazin-3-yl]piperazin-1-yl]ethyl]benzamide is CC[C@@H](C)CN(CC(=O)N1CCN(c2ccc(-c3ccc(-c4ccccc4)cc3)nn2)CC1)C(=O)c1cccc(OC)c1.

What is the InChIKey of 3-methoxy-N-[(2R)-2-methylbutyl]-N-[2-oxo-2-[4-[6-(4-phenylphenyl)pyridazin-3-yl]piperazin-1-yl]ethyl]benzamide?

The InChIKey is GJBKASXHNIZFHP-AREMUKBSSA-N. The full InChI is InChI=1S/C35H39N5O3/c1-4-26(2)24-40(35(42)30-11-8-12-31(23-30)43-3)25-34(41)39-21-19-38(20-22-39)33-18-17-32(36-37-33)29-15-13-28(14-16-29)27-9-6-5-7-10-27/h5-18,23,26H,4,19-22,24-25H2,1-3H3/t26-/m1/s1.

What are the key properties of 3-methoxy-N-[(2R)-2-methylbutyl]-N-[2-oxo-2-[4-[6-(4-phenylphenyl)pyridazin-3-yl]piperazin-1-yl]ethyl]benzamide?

3-methoxy-N-[(2R)-2-methylbutyl]-N-[2-oxo-2-[4-[6-(4-phenylphenyl)pyridazin-3-yl]piperazin-1-yl]ethyl]benzamide has a molecular weight of 577.73 g/mol, XLogP of 5.66, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-methoxy-N-[(2R)-2-methylbutyl]-N-[2-oxo-2-[4-[6-(4-phenylphenyl)pyridazin-3-yl]piperazin-1-yl]ethyl]benzamide is sourced from PubChem (CID 98371817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).