3-[4-(aminomethyl)phenyl]-6-[[1-(2,1,3-benzoxadiazol-5-ylmethyl)-4-hydroxypiperidin-4-yl]methyl]-2-methylpyrazolo[4,3-d]pyrimidin-7-one;dihydrochloride

C26H30Cl2N8O3 — CID 175353083

About 3-[4-(aminomethyl)phenyl]-6-[[1-(2,1,3-benzoxadiazol-5-ylmethyl)-4-hydroxypiperidin-4-yl]methyl]-2-methylpyrazolo[4,3-d]pyrimidin-7-one;dihydrochloride

3-[4-(aminomethyl)phenyl]-6-[[1-(2,1,3-benzoxadiazol-5-ylmethyl)-4-hydroxypiperidin-4-yl]methyl]-2-methylpyrazolo[4,3-d]pyrimidin-7-one;dihydrochloride (PubChem CID 175353083) has the molecular formula C26H30Cl2N8O3 and a molecular weight of 573.49 g/mol. Its IUPAC name is 3-[4-(aminomethyl)phenyl]-6-[[1-(2,1,3-benzoxadiazol-5-ylmethyl)-4-hydroxypiperidin-4-yl]methyl]-2-methylpyrazolo[4,3-d]pyrimidin-7-one;dihydrochloride.

Molecular Properties

• Compound Name: 3-[4-(aminomethyl)phenyl]-6-[[1-(2,1,3-benzoxadiazol-5-ylmethyl)-4-hydroxypiperidin-4-yl]methyl]-2-methylpyrazolo[4,3-d]pyrimidin-7-one;dihydrochloride
• PubChem CID: 175353083
• Molecular Formula: C26H30Cl2N8O3
• Molecular Weight: 573.49 g/mol
• Exact Mass: 572.18
• IUPAC Name: 3-[4-(aminomethyl)phenyl]-6-[[1-(2,1,3-benzoxadiazol-5-ylmethyl)-4-hydroxypiperidin-4-yl]methyl]-2-methylpyrazolo[4,3-d]pyrimidin-7-one;dihydrochloride
• SMILES: Cl.Cl.Cn1nc2c(=O)n(CC3(O)CCN(Cc4ccc5nonc5c4)CC3)cnc2c1-c1ccc(CN)cc1
• InChI: InChI=1S/C26H28N8O3.2ClH/c1-32-24(19-5-2-17(13-27)3-6-19)22-23(29-32)25(35)34(16-28-22)15-26(36)8-10-33(11-9-26)14-18-4-7-20-21(12-18)31-37-30-20;;/h2-7,12,16,36H,8-11,13-15,27H2,1H3;2*1H
• InChIKey: DLKTXEHXZBNCHU-UHFFFAOYSA-N
• XLogP: 2.66
• TPSA: 141.12 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	573.49
LogP ≤ 5	2.66
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 3-[4-(aminomethyl)phenyl]-6-[[1-(2,1,3-benzoxadiazol-5-ylmethyl)-4-hydroxypiperidin-4-yl]methyl]-2-methylpyrazolo[4,3-d]pyrimidin-7-one;dihydrochloride?

The IUPAC name of 3-[4-(aminomethyl)phenyl]-6-[[1-(2,1,3-benzoxadiazol-5-ylmethyl)-4-hydroxypiperidin-4-yl]methyl]-2-methylpyrazolo[4,3-d]pyrimidin-7-one;dihydrochloride (CID 175353083) is 3-[4-(aminomethyl)phenyl]-6-[[1-(2,1,3-benzoxadiazol-5-ylmethyl)-4-hydroxypiperidin-4-yl]methyl]-2-methylpyrazolo[4,3-d]pyrimidin-7-one;dihydrochloride.

What is the SMILES notation for 3-[4-(aminomethyl)phenyl]-6-[[1-(2,1,3-benzoxadiazol-5-ylmethyl)-4-hydroxypiperidin-4-yl]methyl]-2-methylpyrazolo[4,3-d]pyrimidin-7-one;dihydrochloride?

The canonical SMILES for 3-[4-(aminomethyl)phenyl]-6-[[1-(2,1,3-benzoxadiazol-5-ylmethyl)-4-hydroxypiperidin-4-yl]methyl]-2-methylpyrazolo[4,3-d]pyrimidin-7-one;dihydrochloride is Cl.Cl.Cn1nc2c(=O)n(CC3(O)CCN(Cc4ccc5nonc5c4)CC3)cnc2c1-c1ccc(CN)cc1.

What is the InChIKey of 3-[4-(aminomethyl)phenyl]-6-[[1-(2,1,3-benzoxadiazol-5-ylmethyl)-4-hydroxypiperidin-4-yl]methyl]-2-methylpyrazolo[4,3-d]pyrimidin-7-one;dihydrochloride?

The InChIKey is DLKTXEHXZBNCHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N8O3.2ClH/c1-32-24(19-5-2-17(13-27)3-6-19)22-23(29-32)25(35)34(16-28-22)15-26(36)8-10-33(11-9-26)14-18-4-7-20-21(12-18)31-37-30-20;;/h2-7,12,16,36H,8-11,13-15,27H2,1H3;2*1H.

What are the key properties of 3-[4-(aminomethyl)phenyl]-6-[[1-(2,1,3-benzoxadiazol-5-ylmethyl)-4-hydroxypiperidin-4-yl]methyl]-2-methylpyrazolo[4,3-d]pyrimidin-7-one;dihydrochloride?

3-[4-(aminomethyl)phenyl]-6-[[1-(2,1,3-benzoxadiazol-5-ylmethyl)-4-hydroxypiperidin-4-yl]methyl]-2-methylpyrazolo[4,3-d]pyrimidin-7-one;dihydrochloride has a molecular weight of 573.49 g/mol, XLogP of 2.66, 6 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-(aminomethyl)phenyl]-6-[[1-(2,1,3-benzoxadiazol-5-ylmethyl)-4-hydroxypiperidin-4-yl]methyl]-2-methylpyrazolo[4,3-d]pyrimidin-7-one;dihydrochloride is sourced from PubChem (CID 175353083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).