2-[11-oxo-11-(4-pyrimidin-2-ylpiperazin-1-yl)undecyl]-5,6-dihydrobenzo[h]cinnolin-3-one

C31H40N6O2 — CID 59620139

About 2-[11-oxo-11-(4-pyrimidin-2-ylpiperazin-1-yl)undecyl]-5,6-dihydrobenzo[h]cinnolin-3-one

2-[11-oxo-11-(4-pyrimidin-2-ylpiperazin-1-yl)undecyl]-5,6-dihydrobenzo[h]cinnolin-3-one (PubChem CID 59620139) has the molecular formula C31H40N6O2 and a molecular weight of 528.70 g/mol. Its IUPAC name is 2-[11-oxo-11-(4-pyrimidin-2-ylpiperazin-1-yl)undecyl]-5,6-dihydrobenzo[h]cinnolin-3-one.

Molecular Properties

• Compound Name: 2-[11-oxo-11-(4-pyrimidin-2-ylpiperazin-1-yl)undecyl]-5,6-dihydrobenzo[h]cinnolin-3-one
• PubChem CID: 59620139
• Molecular Formula: C31H40N6O2
• Molecular Weight: 528.70 g/mol
• Exact Mass: 528.32
• IUPAC Name: 2-[11-oxo-11-(4-pyrimidin-2-ylpiperazin-1-yl)undecyl]-5,6-dihydrobenzo[h]cinnolin-3-one
• SMILES: O=C(CCCCCCCCCCn1nc2c(cc1=O)CCc1ccccc1-2)N1CCN(c2ncccn2)CC1
• InChI: InChI=1S/C31H40N6O2/c38-28(35-20-22-36(23-21-35)31-32-17-11-18-33-31)14-7-5-3-1-2-4-6-10-19-37-29(39)24-26-16-15-25-12-8-9-13-27(25)30(26)34-37/h8-9,11-13,17-18,24H,1-7,10,14-16,19-23H2
• InChIKey: ZOBKIOSVCUMUQK-UHFFFAOYSA-N
• XLogP: 4.66
• TPSA: 84.22 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	528.70
LogP ≤ 5	4.66
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[11-oxo-11-(4-pyrimidin-2-ylpiperazin-1-yl)undecyl]-5,6-dihydrobenzo[h]cinnolin-3-one?

The IUPAC name of 2-[11-oxo-11-(4-pyrimidin-2-ylpiperazin-1-yl)undecyl]-5,6-dihydrobenzo[h]cinnolin-3-one (CID 59620139) is 2-[11-oxo-11-(4-pyrimidin-2-ylpiperazin-1-yl)undecyl]-5,6-dihydrobenzo[h]cinnolin-3-one.

What is the SMILES notation for 2-[11-oxo-11-(4-pyrimidin-2-ylpiperazin-1-yl)undecyl]-5,6-dihydrobenzo[h]cinnolin-3-one?

The canonical SMILES for 2-[11-oxo-11-(4-pyrimidin-2-ylpiperazin-1-yl)undecyl]-5,6-dihydrobenzo[h]cinnolin-3-one is O=C(CCCCCCCCCCn1nc2c(cc1=O)CCc1ccccc1-2)N1CCN(c2ncccn2)CC1.

What is the InChIKey of 2-[11-oxo-11-(4-pyrimidin-2-ylpiperazin-1-yl)undecyl]-5,6-dihydrobenzo[h]cinnolin-3-one?

The InChIKey is ZOBKIOSVCUMUQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H40N6O2/c38-28(35-20-22-36(23-21-35)31-32-17-11-18-33-31)14-7-5-3-1-2-4-6-10-19-37-29(39)24-26-16-15-25-12-8-9-13-27(25)30(26)34-37/h8-9,11-13,17-18,24H,1-7,10,14-16,19-23H2.

What are the key properties of 2-[11-oxo-11-(4-pyrimidin-2-ylpiperazin-1-yl)undecyl]-5,6-dihydrobenzo[h]cinnolin-3-one?

2-[11-oxo-11-(4-pyrimidin-2-ylpiperazin-1-yl)undecyl]-5,6-dihydrobenzo[h]cinnolin-3-one has a molecular weight of 528.70 g/mol, XLogP of 4.66, 12 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[11-oxo-11-(4-pyrimidin-2-ylpiperazin-1-yl)undecyl]-5,6-dihydrobenzo[h]cinnolin-3-one is sourced from PubChem (CID 59620139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).