8-[4-[(4,6-dimethoxypyrimidin-2-yl)methyl]piperazine-1-carbonyl]-7-methyl-1-(oxan-4-yl)-5H-pyrazolo[4,5-c]quinolin-4-one

C28H33N7O5 — CID 136505772

About 8-[4-[(4,6-dimethoxypyrimidin-2-yl)methyl]piperazine-1-carbonyl]-7-methyl-1-(oxan-4-yl)-5H-pyrazolo[4,5-c]quinolin-4-one

8-[4-[(4,6-dimethoxypyrimidin-2-yl)methyl]piperazine-1-carbonyl]-7-methyl-1-(oxan-4-yl)-5H-pyrazolo[4,5-c]quinolin-4-one (PubChem CID 136505772) has the molecular formula C28H33N7O5 and a molecular weight of 547.62 g/mol. Its IUPAC name is 8-[4-[(4,6-dimethoxypyrimidin-2-yl)methyl]piperazine-1-carbonyl]-7-methyl-1-(oxan-4-yl)-5H-pyrazolo[4,5-c]quinolin-4-one.

Molecular Properties

• Compound Name: 8-[4-[(4,6-dimethoxypyrimidin-2-yl)methyl]piperazine-1-carbonyl]-7-methyl-1-(oxan-4-yl)-5H-pyrazolo[4,5-c]quinolin-4-one
• PubChem CID: 136505772
• Molecular Formula: C28H33N7O5
• Molecular Weight: 547.62 g/mol
• Exact Mass: 547.25
• IUPAC Name: 8-[4-[(4,6-dimethoxypyrimidin-2-yl)methyl]piperazine-1-carbonyl]-7-methyl-1-(oxan-4-yl)-5H-pyrazolo[4,5-c]quinolin-4-one
• SMILES: COc1cc(OC)nc(CN2CCN(C(=O)c3cc4c(cc3C)[nH]c(=O)c3cnn(C5CCOCC5)c34)CC2)n1
• InChI: InChI=1S/C28H33N7O5/c1-17-12-22-20(26-21(27(36)30-22)15-29-35(26)18-4-10-40-11-5-18)13-19(17)28(37)34-8-6-33(7-9-34)16-23-31-24(38-2)14-25(32-23)39-3/h12-15,18H,4-11,16H2,1-3H3,(H,30,36)
• InChIKey: UPDLBMIBKKWVOD-UHFFFAOYSA-N
• XLogP: 2.30
• TPSA: 127.70 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	547.62
LogP ≤ 5	2.30
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 8-[4-[(4,6-dimethoxypyrimidin-2-yl)methyl]piperazine-1-carbonyl]-7-methyl-1-(oxan-4-yl)-5H-pyrazolo[4,5-c]quinolin-4-one?

The IUPAC name of 8-[4-[(4,6-dimethoxypyrimidin-2-yl)methyl]piperazine-1-carbonyl]-7-methyl-1-(oxan-4-yl)-5H-pyrazolo[4,5-c]quinolin-4-one (CID 136505772) is 8-[4-[(4,6-dimethoxypyrimidin-2-yl)methyl]piperazine-1-carbonyl]-7-methyl-1-(oxan-4-yl)-5H-pyrazolo[4,5-c]quinolin-4-one.

What is the SMILES notation for 8-[4-[(4,6-dimethoxypyrimidin-2-yl)methyl]piperazine-1-carbonyl]-7-methyl-1-(oxan-4-yl)-5H-pyrazolo[4,5-c]quinolin-4-one?

The canonical SMILES for 8-[4-[(4,6-dimethoxypyrimidin-2-yl)methyl]piperazine-1-carbonyl]-7-methyl-1-(oxan-4-yl)-5H-pyrazolo[4,5-c]quinolin-4-one is COc1cc(OC)nc(CN2CCN(C(=O)c3cc4c(cc3C)[nH]c(=O)c3cnn(C5CCOCC5)c34)CC2)n1.

What is the InChIKey of 8-[4-[(4,6-dimethoxypyrimidin-2-yl)methyl]piperazine-1-carbonyl]-7-methyl-1-(oxan-4-yl)-5H-pyrazolo[4,5-c]quinolin-4-one?

The InChIKey is UPDLBMIBKKWVOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33N7O5/c1-17-12-22-20(26-21(27(36)30-22)15-29-35(26)18-4-10-40-11-5-18)13-19(17)28(37)34-8-6-33(7-9-34)16-23-31-24(38-2)14-25(32-23)39-3/h12-15,18H,4-11,16H2,1-3H3,(H,30,36).

What are the key properties of 8-[4-[(4,6-dimethoxypyrimidin-2-yl)methyl]piperazine-1-carbonyl]-7-methyl-1-(oxan-4-yl)-5H-pyrazolo[4,5-c]quinolin-4-one?

8-[4-[(4,6-dimethoxypyrimidin-2-yl)methyl]piperazine-1-carbonyl]-7-methyl-1-(oxan-4-yl)-5H-pyrazolo[4,5-c]quinolin-4-one has a molecular weight of 547.62 g/mol, XLogP of 2.30, 6 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 8-[4-[(4,6-dimethoxypyrimidin-2-yl)methyl]piperazine-1-carbonyl]-7-methyl-1-(oxan-4-yl)-5H-pyrazolo[4,5-c]quinolin-4-one is sourced from PubChem (CID 136505772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).