3-methoxy-4-[[8-methyl-9-[4-(1-methylpyrazol-4-yl)phenyl]-5,6-dihydropyrazolo[3,4-h]quinazolin-2-yl]methyl]-N-[(1-methylpiperidin-4-yl)methyl]benzamide

C36H40N8O2 — CID 161156849

About 3-methoxy-4-[[8-methyl-9-[4-(1-methylpyrazol-4-yl)phenyl]-5,6-dihydropyrazolo[3,4-h]quinazolin-2-yl]methyl]-N-[(1-methylpiperidin-4-yl)methyl]benzamide

3-methoxy-4-[[8-methyl-9-[4-(1-methylpyrazol-4-yl)phenyl]-5,6-dihydropyrazolo[3,4-h]quinazolin-2-yl]methyl]-N-[(1-methylpiperidin-4-yl)methyl]benzamide (PubChem CID 161156849) has the molecular formula C36H40N8O2 and a molecular weight of 616.77 g/mol. Its IUPAC name is 3-methoxy-4-[[8-methyl-9-[4-(1-methylpyrazol-4-yl)phenyl]-5,6-dihydropyrazolo[3,4-h]quinazolin-2-yl]methyl]-N-[(1-methylpiperidin-4-yl)methyl]benzamide.

Molecular Properties

• Compound Name: 3-methoxy-4-[[8-methyl-9-[4-(1-methylpyrazol-4-yl)phenyl]-5,6-dihydropyrazolo[3,4-h]quinazolin-2-yl]methyl]-N-[(1-methylpiperidin-4-yl)methyl]benzamide
• PubChem CID: 161156849
• Molecular Formula: C36H40N8O2
• Molecular Weight: 616.77 g/mol
• Exact Mass: 616.33
• IUPAC Name: 3-methoxy-4-[[8-methyl-9-[4-(1-methylpyrazol-4-yl)phenyl]-5,6-dihydropyrazolo[3,4-h]quinazolin-2-yl]methyl]-N-[(1-methylpiperidin-4-yl)methyl]benzamide
• SMILES: COc1cc(C(=O)NCC2CCN(C)CC2)ccc1Cc1ncc2c(n1)-c1c(nn(C)c1-c1ccc(-c3cnn(C)c3)cc1)CC2
• InChI: InChI=1S/C36H40N8O2/c1-42-15-13-23(14-16-42)19-38-36(45)27-10-9-26(31(17-27)46-4)18-32-37-20-28-11-12-30-33(34(28)40-32)35(44(3)41-30)25-7-5-24(6-8-25)29-21-39-43(2)22-29/h5-10,17,20-23H,11-16,18-19H2,1-4H3,(H,38,45)
• InChIKey: UPKDFEAUSFWUEA-UHFFFAOYSA-N
• XLogP: 4.71
• TPSA: 102.99 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	616.77
LogP ≤ 5	4.71
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 3-methoxy-4-[[8-methyl-9-[4-(1-methylpyrazol-4-yl)phenyl]-5,6-dihydropyrazolo[3,4-h]quinazolin-2-yl]methyl]-N-[(1-methylpiperidin-4-yl)methyl]benzamide?

The IUPAC name of 3-methoxy-4-[[8-methyl-9-[4-(1-methylpyrazol-4-yl)phenyl]-5,6-dihydropyrazolo[3,4-h]quinazolin-2-yl]methyl]-N-[(1-methylpiperidin-4-yl)methyl]benzamide (CID 161156849) is 3-methoxy-4-[[8-methyl-9-[4-(1-methylpyrazol-4-yl)phenyl]-5,6-dihydropyrazolo[3,4-h]quinazolin-2-yl]methyl]-N-[(1-methylpiperidin-4-yl)methyl]benzamide.

What is the SMILES notation for 3-methoxy-4-[[8-methyl-9-[4-(1-methylpyrazol-4-yl)phenyl]-5,6-dihydropyrazolo[3,4-h]quinazolin-2-yl]methyl]-N-[(1-methylpiperidin-4-yl)methyl]benzamide?

The canonical SMILES for 3-methoxy-4-[[8-methyl-9-[4-(1-methylpyrazol-4-yl)phenyl]-5,6-dihydropyrazolo[3,4-h]quinazolin-2-yl]methyl]-N-[(1-methylpiperidin-4-yl)methyl]benzamide is COc1cc(C(=O)NCC2CCN(C)CC2)ccc1Cc1ncc2c(n1)-c1c(nn(C)c1-c1ccc(-c3cnn(C)c3)cc1)CC2.

What is the InChIKey of 3-methoxy-4-[[8-methyl-9-[4-(1-methylpyrazol-4-yl)phenyl]-5,6-dihydropyrazolo[3,4-h]quinazolin-2-yl]methyl]-N-[(1-methylpiperidin-4-yl)methyl]benzamide?

The InChIKey is UPKDFEAUSFWUEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H40N8O2/c1-42-15-13-23(14-16-42)19-38-36(45)27-10-9-26(31(17-27)46-4)18-32-37-20-28-11-12-30-33(34(28)40-32)35(44(3)41-30)25-7-5-24(6-8-25)29-21-39-43(2)22-29/h5-10,17,20-23H,11-16,18-19H2,1-4H3,(H,38,45).

What are the key properties of 3-methoxy-4-[[8-methyl-9-[4-(1-methylpyrazol-4-yl)phenyl]-5,6-dihydropyrazolo[3,4-h]quinazolin-2-yl]methyl]-N-[(1-methylpiperidin-4-yl)methyl]benzamide?

3-methoxy-4-[[8-methyl-9-[4-(1-methylpyrazol-4-yl)phenyl]-5,6-dihydropyrazolo[3,4-h]quinazolin-2-yl]methyl]-N-[(1-methylpiperidin-4-yl)methyl]benzamide has a molecular weight of 616.77 g/mol, XLogP of 4.71, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-methoxy-4-[[8-methyl-9-[4-(1-methylpyrazol-4-yl)phenyl]-5,6-dihydropyrazolo[3,4-h]quinazolin-2-yl]methyl]-N-[(1-methylpiperidin-4-yl)methyl]benzamide is sourced from PubChem (CID 161156849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).