4-[1-oxo-1-[4-[2-(2-phenylethyl)imidazo[4,5-b]pyridin-3-yl]piperidin-1-yl]propan-2-yl]-2H-phthalazin-1-one

C30H30N6O2 — CID 118758902

About 4-[1-oxo-1-[4-[2-(2-phenylethyl)imidazo[4,5-b]pyridin-3-yl]piperidin-1-yl]propan-2-yl]-2H-phthalazin-1-one

4-[1-oxo-1-[4-[2-(2-phenylethyl)imidazo[4,5-b]pyridin-3-yl]piperidin-1-yl]propan-2-yl]-2H-phthalazin-1-one (PubChem CID 118758902) has the molecular formula C30H30N6O2 and a molecular weight of 506.61 g/mol. Its IUPAC name is 4-[1-oxo-1-[4-[2-(2-phenylethyl)imidazo[4,5-b]pyridin-3-yl]piperidin-1-yl]propan-2-yl]-2H-phthalazin-1-one.

Molecular Properties

• Compound Name: 4-[1-oxo-1-[4-[2-(2-phenylethyl)imidazo[4,5-b]pyridin-3-yl]piperidin-1-yl]propan-2-yl]-2H-phthalazin-1-one
• PubChem CID: 118758902
• Molecular Formula: C30H30N6O2
• Molecular Weight: 506.61 g/mol
• Exact Mass: 506.24
• IUPAC Name: 4-[1-oxo-1-[4-[2-(2-phenylethyl)imidazo[4,5-b]pyridin-3-yl]piperidin-1-yl]propan-2-yl]-2H-phthalazin-1-one
• SMILES: CC(C(=O)N1CCC(n2c(CCc3ccccc3)nc3cccnc32)CC1)c1n[nH]c(=O)c2ccccc12
• InChI: InChI=1S/C30H30N6O2/c1-20(27-23-10-5-6-11-24(23)29(37)34-33-27)30(38)35-18-15-22(16-19-35)36-26(14-13-21-8-3-2-4-9-21)32-25-12-7-17-31-28(25)36/h2-12,17,20,22H,13-16,18-19H2,1H3,(H,34,37)
• InChIKey: DMOFYTJRONISHF-UHFFFAOYSA-N
• XLogP: 4.42
• TPSA: 96.77 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	506.61
LogP ≤ 5	4.42
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 4-[1-oxo-1-[4-[2-(2-phenylethyl)imidazo[4,5-b]pyridin-3-yl]piperidin-1-yl]propan-2-yl]-2H-phthalazin-1-one?

The IUPAC name of 4-[1-oxo-1-[4-[2-(2-phenylethyl)imidazo[4,5-b]pyridin-3-yl]piperidin-1-yl]propan-2-yl]-2H-phthalazin-1-one (CID 118758902) is 4-[1-oxo-1-[4-[2-(2-phenylethyl)imidazo[4,5-b]pyridin-3-yl]piperidin-1-yl]propan-2-yl]-2H-phthalazin-1-one.

What is the SMILES notation for 4-[1-oxo-1-[4-[2-(2-phenylethyl)imidazo[4,5-b]pyridin-3-yl]piperidin-1-yl]propan-2-yl]-2H-phthalazin-1-one?

The canonical SMILES for 4-[1-oxo-1-[4-[2-(2-phenylethyl)imidazo[4,5-b]pyridin-3-yl]piperidin-1-yl]propan-2-yl]-2H-phthalazin-1-one is CC(C(=O)N1CCC(n2c(CCc3ccccc3)nc3cccnc32)CC1)c1n[nH]c(=O)c2ccccc12.

What is the InChIKey of 4-[1-oxo-1-[4-[2-(2-phenylethyl)imidazo[4,5-b]pyridin-3-yl]piperidin-1-yl]propan-2-yl]-2H-phthalazin-1-one?

The InChIKey is DMOFYTJRONISHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30N6O2/c1-20(27-23-10-5-6-11-24(23)29(37)34-33-27)30(38)35-18-15-22(16-19-35)36-26(14-13-21-8-3-2-4-9-21)32-25-12-7-17-31-28(25)36/h2-12,17,20,22H,13-16,18-19H2,1H3,(H,34,37).

What are the key properties of 4-[1-oxo-1-[4-[2-(2-phenylethyl)imidazo[4,5-b]pyridin-3-yl]piperidin-1-yl]propan-2-yl]-2H-phthalazin-1-one?

4-[1-oxo-1-[4-[2-(2-phenylethyl)imidazo[4,5-b]pyridin-3-yl]piperidin-1-yl]propan-2-yl]-2H-phthalazin-1-one has a molecular weight of 506.61 g/mol, XLogP of 4.42, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[1-oxo-1-[4-[2-(2-phenylethyl)imidazo[4,5-b]pyridin-3-yl]piperidin-1-yl]propan-2-yl]-2H-phthalazin-1-one is sourced from PubChem (CID 118758902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).