11-benzyl-15-[3-oxo-3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]-2-oxa-8,11-diazabicyclo[11.4.0]heptadeca-1(13),14,16-trien-9-one

C32H40N6O3 — CID 110070405

About 11-benzyl-15-[3-oxo-3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]-2-oxa-8,11-diazabicyclo[11.4.0]heptadeca-1(13),14,16-trien-9-one

11-benzyl-15-[3-oxo-3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]-2-oxa-8,11-diazabicyclo[11.4.0]heptadeca-1(13),14,16-trien-9-one (PubChem CID 110070405) has the molecular formula C32H40N6O3 and a molecular weight of 556.71 g/mol. Its IUPAC name is 11-benzyl-15-[3-oxo-3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]-2-oxa-8,11-diazabicyclo[11.4.0]heptadeca-1(13),14,16-trien-9-one.

Molecular Properties

• Compound Name: 11-benzyl-15-[3-oxo-3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]-2-oxa-8,11-diazabicyclo[11.4.0]heptadeca-1(13),14,16-trien-9-one
• PubChem CID: 110070405
• Molecular Formula: C32H40N6O3
• Molecular Weight: 556.71 g/mol
• Exact Mass: 556.32
• IUPAC Name: 11-benzyl-15-[3-oxo-3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]-2-oxa-8,11-diazabicyclo[11.4.0]heptadeca-1(13),14,16-trien-9-one
• SMILES: O=C1CN(Cc2ccccc2)Cc2cc(CCC(=O)N3CCN(c4ncccn4)CC3)ccc2OCCCCCN1
• InChI: InChI=1S/C32H40N6O3/c39-30-25-36(23-27-8-3-1-4-9-27)24-28-22-26(10-12-29(28)41-21-6-2-5-14-33-30)11-13-31(40)37-17-19-38(20-18-37)32-34-15-7-16-35-32/h1,3-4,7-10,12,15-16,22H,2,5-6,11,13-14,17-21,23-25H2,(H,33,39)
• InChIKey: PBWVKFQFPQVCPA-UHFFFAOYSA-N
• XLogP: 3.44
• TPSA: 90.90 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	556.71
LogP ≤ 5	3.44
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 11-benzyl-15-[3-oxo-3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]-2-oxa-8,11-diazabicyclo[11.4.0]heptadeca-1(13),14,16-trien-9-one?

The IUPAC name of 11-benzyl-15-[3-oxo-3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]-2-oxa-8,11-diazabicyclo[11.4.0]heptadeca-1(13),14,16-trien-9-one (CID 110070405) is 11-benzyl-15-[3-oxo-3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]-2-oxa-8,11-diazabicyclo[11.4.0]heptadeca-1(13),14,16-trien-9-one.

What is the SMILES notation for 11-benzyl-15-[3-oxo-3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]-2-oxa-8,11-diazabicyclo[11.4.0]heptadeca-1(13),14,16-trien-9-one?

The canonical SMILES for 11-benzyl-15-[3-oxo-3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]-2-oxa-8,11-diazabicyclo[11.4.0]heptadeca-1(13),14,16-trien-9-one is O=C1CN(Cc2ccccc2)Cc2cc(CCC(=O)N3CCN(c4ncccn4)CC3)ccc2OCCCCCN1.

What is the InChIKey of 11-benzyl-15-[3-oxo-3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]-2-oxa-8,11-diazabicyclo[11.4.0]heptadeca-1(13),14,16-trien-9-one?

The InChIKey is PBWVKFQFPQVCPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H40N6O3/c39-30-25-36(23-27-8-3-1-4-9-27)24-28-22-26(10-12-29(28)41-21-6-2-5-14-33-30)11-13-31(40)37-17-19-38(20-18-37)32-34-15-7-16-35-32/h1,3-4,7-10,12,15-16,22H,2,5-6,11,13-14,17-21,23-25H2,(H,33,39).

What are the key properties of 11-benzyl-15-[3-oxo-3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]-2-oxa-8,11-diazabicyclo[11.4.0]heptadeca-1(13),14,16-trien-9-one?

11-benzyl-15-[3-oxo-3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]-2-oxa-8,11-diazabicyclo[11.4.0]heptadeca-1(13),14,16-trien-9-one has a molecular weight of 556.71 g/mol, XLogP of 3.44, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 11-benzyl-15-[3-oxo-3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]-2-oxa-8,11-diazabicyclo[11.4.0]heptadeca-1(13),14,16-trien-9-one is sourced from PubChem (CID 110070405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).