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

C24H31N7O3 — CID 44512625

IUPAC6-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl]-2,4,7-trimethylpurino[7,8-a]imidazole-1,3-dione
SMILESCOc1ccccc1N1CCN(CCCn2c(C)cn3c4c(=O)n(C)c(=O)n(C)c4nc23)CC1
InChIInChI=1S/C24H31N7O3/c1-17-16-31-20-21(26(2)24(33)27(3)22(20)32)25-23(31)30(17)11-7-10-28-12-14-29(15-13-28)18-8-5-6-9-19(18)34-4/h5-6,8-9,16H,7,10-15H2,1-4H3
InChIKeyBIQBLMZWRXRLPF-UHFFFAOYSA-N
MW465.56 g/mol
LogP1.22
Rot. Bonds6

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

6-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl]-2,4,7-trimethylpurino[7,8-a]imidazole-1,3-dione (PubChem CID 44512625) has the molecular formula C24H31N7O3 and a molecular weight of 465.56 g/mol. Its IUPAC name is 6-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl]-2,4,7-trimethylpurino[7,8-a]imidazole-1,3-dione.

Molecular Properties

Compound Name6-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl]-2,4,7-trimethylpurino[7,8-a]imidazole-1,3-dione
PubChem CID44512625
Molecular FormulaC24H31N7O3
Molecular Weight465.56 g/mol
Exact Mass465.25
IUPAC Name6-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl]-2,4,7-trimethylpurino[7,8-a]imidazole-1,3-dione
SMILESCOc1ccccc1N1CCN(CCCn2c(C)cn3c4c(=O)n(C)c(=O)n(C)c4nc23)CC1
InChIInChI=1S/C24H31N7O3/c1-17-16-31-20-21(26(2)24(33)27(3)22(20)32)25-23(31)30(17)11-7-10-28-12-14-29(15-13-28)18-8-5-6-9-19(18)34-4/h5-6,8-9,16H,7,10-15H2,1-4H3
InChIKeyBIQBLMZWRXRLPF-UHFFFAOYSA-N
XLogP1.22
TPSA81.94 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.56
LogP ≤ 51.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 6-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl]-2,4,7-trimethylpurino[7,8-a]imidazole-1,3-dione?
The IUPAC name of 6-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl]-2,4,7-trimethylpurino[7,8-a]imidazole-1,3-dione (CID 44512625) is 6-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl]-2,4,7-trimethylpurino[7,8-a]imidazole-1,3-dione.
What is the SMILES notation for 6-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl]-2,4,7-trimethylpurino[7,8-a]imidazole-1,3-dione?
The canonical SMILES for 6-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl]-2,4,7-trimethylpurino[7,8-a]imidazole-1,3-dione is COc1ccccc1N1CCN(CCCn2c(C)cn3c4c(=O)n(C)c(=O)n(C)c4nc23)CC1.
What is the InChIKey of 6-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl]-2,4,7-trimethylpurino[7,8-a]imidazole-1,3-dione?
The InChIKey is BIQBLMZWRXRLPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31N7O3/c1-17-16-31-20-21(26(2)24(33)27(3)22(20)32)25-23(31)30(17)11-7-10-28-12-14-29(15-13-28)18-8-5-6-9-19(18)34-4/h5-6,8-9,16H,7,10-15H2,1-4H3.
What are the key properties of 6-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl]-2,4,7-trimethylpurino[7,8-a]imidazole-1,3-dione?
6-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl]-2,4,7-trimethylpurino[7,8-a]imidazole-1,3-dione has a molecular weight of 465.56 g/mol, XLogP of 1.22, 6 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]-2,4,7-trimethylpurino[7,8-a]imidazole-1,3-dione is sourced from PubChem (CID 44512625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).