6-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl]-2,4-dimethyl-7-phenylpurino[7,8-a]imidazole-1,3-dione

C29H33N7O3 — CID 44513277

About 6-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl]-2,4-dimethyl-7-phenylpurino[7,8-a]imidazole-1,3-dione

6-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl]-2,4-dimethyl-7-phenylpurino[7,8-a]imidazole-1,3-dione (PubChem CID 44513277) has the molecular formula C29H33N7O3 and a molecular weight of 527.63 g/mol. Its IUPAC name is 6-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl]-2,4-dimethyl-7-phenylpurino[7,8-a]imidazole-1,3-dione.

Molecular Properties

• Compound Name: 6-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl]-2,4-dimethyl-7-phenylpurino[7,8-a]imidazole-1,3-dione
• PubChem CID: 44513277
• Molecular Formula: C29H33N7O3
• Molecular Weight: 527.63 g/mol
• Exact Mass: 527.26
• IUPAC Name: 6-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl]-2,4-dimethyl-7-phenylpurino[7,8-a]imidazole-1,3-dione
• SMILES: COc1ccccc1N1CCN(CCCn2c(-c3ccccc3)cn3c4c(=O)n(C)c(=O)n(C)c4nc23)CC1
• InChI: InChI=1S/C29H33N7O3/c1-31-26-25(27(37)32(2)29(31)38)36-20-23(21-10-5-4-6-11-21)35(28(36)30-26)15-9-14-33-16-18-34(19-17-33)22-12-7-8-13-24(22)39-3/h4-8,10-13,20H,9,14-19H2,1-3H3
• InChIKey: IFNDRFYBHSYWBF-UHFFFAOYSA-N
• XLogP: 2.57
• TPSA: 81.94 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	527.63
LogP ≤ 5	2.57
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 6-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl]-2,4-dimethyl-7-phenylpurino[7,8-a]imidazole-1,3-dione?

The IUPAC name of 6-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl]-2,4-dimethyl-7-phenylpurino[7,8-a]imidazole-1,3-dione (CID 44513277) is 6-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl]-2,4-dimethyl-7-phenylpurino[7,8-a]imidazole-1,3-dione.

What is the SMILES notation for 6-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl]-2,4-dimethyl-7-phenylpurino[7,8-a]imidazole-1,3-dione?

The canonical SMILES for 6-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl]-2,4-dimethyl-7-phenylpurino[7,8-a]imidazole-1,3-dione is COc1ccccc1N1CCN(CCCn2c(-c3ccccc3)cn3c4c(=O)n(C)c(=O)n(C)c4nc23)CC1.

What is the InChIKey of 6-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl]-2,4-dimethyl-7-phenylpurino[7,8-a]imidazole-1,3-dione?

The InChIKey is IFNDRFYBHSYWBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33N7O3/c1-31-26-25(27(37)32(2)29(31)38)36-20-23(21-10-5-4-6-11-21)35(28(36)30-26)15-9-14-33-16-18-34(19-17-33)22-12-7-8-13-24(22)39-3/h4-8,10-13,20H,9,14-19H2,1-3H3.

What are the key properties of 6-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl]-2,4-dimethyl-7-phenylpurino[7,8-a]imidazole-1,3-dione?

6-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl]-2,4-dimethyl-7-phenylpurino[7,8-a]imidazole-1,3-dione has a molecular weight of 527.63 g/mol, XLogP of 2.57, 7 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl]-2,4-dimethyl-7-phenylpurino[7,8-a]imidazole-1,3-dione is sourced from PubChem (CID 44513277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).