ethyl 4-[2-[4-(1-butyl-2,6-dioxo-3,7-dihydropurin-8-yl)phenoxy]acetyl]piperazine-1-carboxylate

C24H30N6O6 — CID 11730776

IUPACethyl 4-[2-[4-(1-butyl-2,6-dioxo-3,7-dihydropurin-8-yl)phenoxy]acetyl]piperazine-1-carboxylate
SMILESCCCCn1c(=O)[nH]c2nc(-c3ccc(OCC(=O)N4CCN(C(=O)OCC)CC4)cc3)[nH]c2c1=O
InChIInChI=1S/C24H30N6O6/c1-3-5-10-30-22(32)19-21(27-23(30)33)26-20(25-19)16-6-8-17(9-7-16)36-15-18(31)28-11-13-29(14-12-28)24(34)35-4-2/h6-9H,3-5,10-15H2,1-2H3,(H,25,26)(H,27,33)
InChIKeySAIMCJSPHKXHRK-UHFFFAOYSA-N
MW498.54 g/mol
LogP1.56
Rot. Bonds8

About ethyl 4-[2-[4-(1-butyl-2,6-dioxo-3,7-dihydropurin-8-yl)phenoxy]acetyl]piperazine-1-carboxylate

ethyl 4-[2-[4-(1-butyl-2,6-dioxo-3,7-dihydropurin-8-yl)phenoxy]acetyl]piperazine-1-carboxylate (PubChem CID 11730776) has the molecular formula C24H30N6O6 and a molecular weight of 498.54 g/mol. Its IUPAC name is ethyl 4-[2-[4-(1-butyl-2,6-dioxo-3,7-dihydropurin-8-yl)phenoxy]acetyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[2-[4-(1-butyl-2,6-dioxo-3,7-dihydropurin-8-yl)phenoxy]acetyl]piperazine-1-carboxylate
PubChem CID11730776
Molecular FormulaC24H30N6O6
Molecular Weight498.54 g/mol
Exact Mass498.22
IUPAC Nameethyl 4-[2-[4-(1-butyl-2,6-dioxo-3,7-dihydropurin-8-yl)phenoxy]acetyl]piperazine-1-carboxylate
SMILESCCCCn1c(=O)[nH]c2nc(-c3ccc(OCC(=O)N4CCN(C(=O)OCC)CC4)cc3)[nH]c2c1=O
InChIInChI=1S/C24H30N6O6/c1-3-5-10-30-22(32)19-21(27-23(30)33)26-20(25-19)16-6-8-17(9-7-16)36-15-18(31)28-11-13-29(14-12-28)24(34)35-4-2/h6-9H,3-5,10-15H2,1-2H3,(H,25,26)(H,27,33)
InChIKeySAIMCJSPHKXHRK-UHFFFAOYSA-N
XLogP1.56
TPSA142.62 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.54
LogP ≤ 51.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[2-[4-(1-butyl-2,6-dioxo-3,7-dihydropurin-8-yl)phenoxy]acetyl]piperazine-1-carboxylate?
The IUPAC name of ethyl 4-[2-[4-(1-butyl-2,6-dioxo-3,7-dihydropurin-8-yl)phenoxy]acetyl]piperazine-1-carboxylate (CID 11730776) is ethyl 4-[2-[4-(1-butyl-2,6-dioxo-3,7-dihydropurin-8-yl)phenoxy]acetyl]piperazine-1-carboxylate.
What is the SMILES notation for ethyl 4-[2-[4-(1-butyl-2,6-dioxo-3,7-dihydropurin-8-yl)phenoxy]acetyl]piperazine-1-carboxylate?
The canonical SMILES for ethyl 4-[2-[4-(1-butyl-2,6-dioxo-3,7-dihydropurin-8-yl)phenoxy]acetyl]piperazine-1-carboxylate is CCCCn1c(=O)[nH]c2nc(-c3ccc(OCC(=O)N4CCN(C(=O)OCC)CC4)cc3)[nH]c2c1=O.
What is the InChIKey of ethyl 4-[2-[4-(1-butyl-2,6-dioxo-3,7-dihydropurin-8-yl)phenoxy]acetyl]piperazine-1-carboxylate?
The InChIKey is SAIMCJSPHKXHRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30N6O6/c1-3-5-10-30-22(32)19-21(27-23(30)33)26-20(25-19)16-6-8-17(9-7-16)36-15-18(31)28-11-13-29(14-12-28)24(34)35-4-2/h6-9H,3-5,10-15H2,1-2H3,(H,25,26)(H,27,33).
What are the key properties of ethyl 4-[2-[4-(1-butyl-2,6-dioxo-3,7-dihydropurin-8-yl)phenoxy]acetyl]piperazine-1-carboxylate?
ethyl 4-[2-[4-(1-butyl-2,6-dioxo-3,7-dihydropurin-8-yl)phenoxy]acetyl]piperazine-1-carboxylate has a molecular weight of 498.54 g/mol, XLogP of 1.56, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[2-[4-(1-butyl-2,6-dioxo-3,7-dihydropurin-8-yl)phenoxy]acetyl]piperazine-1-carboxylate is sourced from PubChem (CID 11730776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).