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

C23H30N6O6 — CID 3054140

IUPAC1,3-dimethyl-7-[2-[4-(3,4,5-trimethoxybenzoyl)piperazin-1-yl]ethyl]purine-2,6-dione
SMILESCOc1cc(C(=O)N2CCN(CCn3cnc4c3c(=O)n(C)c(=O)n4C)CC2)cc(OC)c1OC
InChIInChI=1S/C23H30N6O6/c1-25-20-18(22(31)26(2)23(25)32)29(14-24-20)11-8-27-6-9-28(10-7-27)21(30)15-12-16(33-3)19(35-5)17(13-15)34-4/h12-14H,6-11H2,1-5H3
InChIKeyJZCMOCLJBUKZPC-UHFFFAOYSA-N
MW486.53 g/mol
LogP-0.08
Rot. Bonds7

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

1,3-dimethyl-7-[2-[4-(3,4,5-trimethoxybenzoyl)piperazin-1-yl]ethyl]purine-2,6-dione (PubChem CID 3054140) has the molecular formula C23H30N6O6 and a molecular weight of 486.53 g/mol. Its IUPAC name is 1,3-dimethyl-7-[2-[4-(3,4,5-trimethoxybenzoyl)piperazin-1-yl]ethyl]purine-2,6-dione.

Molecular Properties

Compound Name1,3-dimethyl-7-[2-[4-(3,4,5-trimethoxybenzoyl)piperazin-1-yl]ethyl]purine-2,6-dione
PubChem CID3054140
Molecular FormulaC23H30N6O6
Molecular Weight486.53 g/mol
Exact Mass486.22
IUPAC Name1,3-dimethyl-7-[2-[4-(3,4,5-trimethoxybenzoyl)piperazin-1-yl]ethyl]purine-2,6-dione
SMILESCOc1cc(C(=O)N2CCN(CCn3cnc4c3c(=O)n(C)c(=O)n4C)CC2)cc(OC)c1OC
InChIInChI=1S/C23H30N6O6/c1-25-20-18(22(31)26(2)23(25)32)29(14-24-20)11-8-27-6-9-28(10-7-27)21(30)15-12-16(33-3)19(35-5)17(13-15)34-4/h12-14H,6-11H2,1-5H3
InChIKeyJZCMOCLJBUKZPC-UHFFFAOYSA-N
XLogP-0.08
TPSA113.06 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.53
LogP ≤ 5-0.08
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-[2-[4-(3,4,5-trimethoxybenzoyl)piperazin-1-yl]ethyl]purine-2,6-dione?
The IUPAC name of 1,3-dimethyl-7-[2-[4-(3,4,5-trimethoxybenzoyl)piperazin-1-yl]ethyl]purine-2,6-dione (CID 3054140) is 1,3-dimethyl-7-[2-[4-(3,4,5-trimethoxybenzoyl)piperazin-1-yl]ethyl]purine-2,6-dione.
What is the SMILES notation for 1,3-dimethyl-7-[2-[4-(3,4,5-trimethoxybenzoyl)piperazin-1-yl]ethyl]purine-2,6-dione?
The canonical SMILES for 1,3-dimethyl-7-[2-[4-(3,4,5-trimethoxybenzoyl)piperazin-1-yl]ethyl]purine-2,6-dione is COc1cc(C(=O)N2CCN(CCn3cnc4c3c(=O)n(C)c(=O)n4C)CC2)cc(OC)c1OC.
What is the InChIKey of 1,3-dimethyl-7-[2-[4-(3,4,5-trimethoxybenzoyl)piperazin-1-yl]ethyl]purine-2,6-dione?
The InChIKey is JZCMOCLJBUKZPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30N6O6/c1-25-20-18(22(31)26(2)23(25)32)29(14-24-20)11-8-27-6-9-28(10-7-27)21(30)15-12-16(33-3)19(35-5)17(13-15)34-4/h12-14H,6-11H2,1-5H3.
What are the key properties of 1,3-dimethyl-7-[2-[4-(3,4,5-trimethoxybenzoyl)piperazin-1-yl]ethyl]purine-2,6-dione?
1,3-dimethyl-7-[2-[4-(3,4,5-trimethoxybenzoyl)piperazin-1-yl]ethyl]purine-2,6-dione has a molecular weight of 486.53 g/mol, XLogP of -0.08, 7 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dimethyl-7-[2-[4-(3,4,5-trimethoxybenzoyl)piperazin-1-yl]ethyl]purine-2,6-dione is sourced from PubChem (CID 3054140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).