1,3-dimethyl-7-[3-[4-(3,4,5-trimethoxybenzoyl)piperazin-1-yl]propyl]purine-2,6-dione

C24H32N6O6 — CID 3054141

IUPAC1,3-dimethyl-7-[3-[4-(3,4,5-trimethoxybenzoyl)piperazin-1-yl]propyl]purine-2,6-dione
SMILESCOc1cc(C(=O)N2CCN(CCCn3cnc4c3c(=O)n(C)c(=O)n4C)CC2)cc(OC)c1OC
InChIInChI=1S/C24H32N6O6/c1-26-21-19(23(32)27(2)24(26)33)30(15-25-21)8-6-7-28-9-11-29(12-10-28)22(31)16-13-17(34-3)20(36-5)18(14-16)35-4/h13-15H,6-12H2,1-5H3
InChIKeyDYYMXDALNCHVJE-UHFFFAOYSA-N
MW500.56 g/mol
LogP0.31
Rot. Bonds8

About 1,3-dimethyl-7-[3-[4-(3,4,5-trimethoxybenzoyl)piperazin-1-yl]propyl]purine-2,6-dione

1,3-dimethyl-7-[3-[4-(3,4,5-trimethoxybenzoyl)piperazin-1-yl]propyl]purine-2,6-dione (PubChem CID 3054141) has the molecular formula C24H32N6O6 and a molecular weight of 500.56 g/mol. Its IUPAC name is 1,3-dimethyl-7-[3-[4-(3,4,5-trimethoxybenzoyl)piperazin-1-yl]propyl]purine-2,6-dione.

Molecular Properties

Compound Name1,3-dimethyl-7-[3-[4-(3,4,5-trimethoxybenzoyl)piperazin-1-yl]propyl]purine-2,6-dione
PubChem CID3054141
Molecular FormulaC24H32N6O6
Molecular Weight500.56 g/mol
Exact Mass500.24
IUPAC Name1,3-dimethyl-7-[3-[4-(3,4,5-trimethoxybenzoyl)piperazin-1-yl]propyl]purine-2,6-dione
SMILESCOc1cc(C(=O)N2CCN(CCCn3cnc4c3c(=O)n(C)c(=O)n4C)CC2)cc(OC)c1OC
InChIInChI=1S/C24H32N6O6/c1-26-21-19(23(32)27(2)24(26)33)30(15-25-21)8-6-7-28-9-11-29(12-10-28)22(31)16-13-17(34-3)20(36-5)18(14-16)35-4/h13-15H,6-12H2,1-5H3
InChIKeyDYYMXDALNCHVJE-UHFFFAOYSA-N
XLogP0.31
TPSA113.06 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.56
LogP ≤ 50.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

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Frequently Asked Questions

What is the IUPAC name of 1,3-dimethyl-7-[3-[4-(3,4,5-trimethoxybenzoyl)piperazin-1-yl]propyl]purine-2,6-dione?
The IUPAC name of 1,3-dimethyl-7-[3-[4-(3,4,5-trimethoxybenzoyl)piperazin-1-yl]propyl]purine-2,6-dione (CID 3054141) is 1,3-dimethyl-7-[3-[4-(3,4,5-trimethoxybenzoyl)piperazin-1-yl]propyl]purine-2,6-dione.
What is the SMILES notation for 1,3-dimethyl-7-[3-[4-(3,4,5-trimethoxybenzoyl)piperazin-1-yl]propyl]purine-2,6-dione?
The canonical SMILES for 1,3-dimethyl-7-[3-[4-(3,4,5-trimethoxybenzoyl)piperazin-1-yl]propyl]purine-2,6-dione is COc1cc(C(=O)N2CCN(CCCn3cnc4c3c(=O)n(C)c(=O)n4C)CC2)cc(OC)c1OC.
What is the InChIKey of 1,3-dimethyl-7-[3-[4-(3,4,5-trimethoxybenzoyl)piperazin-1-yl]propyl]purine-2,6-dione?
The InChIKey is DYYMXDALNCHVJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32N6O6/c1-26-21-19(23(32)27(2)24(26)33)30(15-25-21)8-6-7-28-9-11-29(12-10-28)22(31)16-13-17(34-3)20(36-5)18(14-16)35-4/h13-15H,6-12H2,1-5H3.
What are the key properties of 1,3-dimethyl-7-[3-[4-(3,4,5-trimethoxybenzoyl)piperazin-1-yl]propyl]purine-2,6-dione?
1,3-dimethyl-7-[3-[4-(3,4,5-trimethoxybenzoyl)piperazin-1-yl]propyl]purine-2,6-dione has a molecular weight of 500.56 g/mol, XLogP of 0.31, 8 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dimethyl-7-[3-[4-(3,4,5-trimethoxybenzoyl)piperazin-1-yl]propyl]purine-2,6-dione is sourced from PubChem (CID 3054141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).