ethyl 4-[(3-methyl-2,6-dioxo-7-pentylpurin-8-yl)methyl]piperazine-1-carboxylate

C19H30N6O4 — CID 3241703

IUPACethyl 4-[(3-methyl-2,6-dioxo-7-pentylpurin-8-yl)methyl]piperazine-1-carboxylate
SMILESCCCCCn1c(CN2CCN(C(=O)OCC)CC2)nc2c1c(=O)[nH]c(=O)n2C
InChIInChI=1S/C19H30N6O4/c1-4-6-7-8-25-14(20-16-15(25)17(26)21-18(27)22(16)3)13-23-9-11-24(12-10-23)19(28)29-5-2/h4-13H2,1-3H3,(H,21,26,27)
InChIKeyFTEGQDPHHLIIRG-UHFFFAOYSA-N
MW406.49 g/mol
LogP0.89
Rot. Bonds7

About ethyl 4-[(3-methyl-2,6-dioxo-7-pentylpurin-8-yl)methyl]piperazine-1-carboxylate

ethyl 4-[(3-methyl-2,6-dioxo-7-pentylpurin-8-yl)methyl]piperazine-1-carboxylate (PubChem CID 3241703) has the molecular formula C19H30N6O4 and a molecular weight of 406.49 g/mol. Its IUPAC name is ethyl 4-[(3-methyl-2,6-dioxo-7-pentylpurin-8-yl)methyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[(3-methyl-2,6-dioxo-7-pentylpurin-8-yl)methyl]piperazine-1-carboxylate
PubChem CID3241703
Molecular FormulaC19H30N6O4
Molecular Weight406.49 g/mol
Exact Mass406.23
IUPAC Nameethyl 4-[(3-methyl-2,6-dioxo-7-pentylpurin-8-yl)methyl]piperazine-1-carboxylate
SMILESCCCCCn1c(CN2CCN(C(=O)OCC)CC2)nc2c1c(=O)[nH]c(=O)n2C
InChIInChI=1S/C19H30N6O4/c1-4-6-7-8-25-14(20-16-15(25)17(26)21-18(27)22(16)3)13-23-9-11-24(12-10-23)19(28)29-5-2/h4-13H2,1-3H3,(H,21,26,27)
InChIKeyFTEGQDPHHLIIRG-UHFFFAOYSA-N
XLogP0.89
TPSA105.46 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.49
LogP ≤ 50.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[(3-methyl-2,6-dioxo-7-pentylpurin-8-yl)methyl]piperazine-1-carboxylate?
The IUPAC name of ethyl 4-[(3-methyl-2,6-dioxo-7-pentylpurin-8-yl)methyl]piperazine-1-carboxylate (CID 3241703) is ethyl 4-[(3-methyl-2,6-dioxo-7-pentylpurin-8-yl)methyl]piperazine-1-carboxylate.
What is the SMILES notation for ethyl 4-[(3-methyl-2,6-dioxo-7-pentylpurin-8-yl)methyl]piperazine-1-carboxylate?
The canonical SMILES for ethyl 4-[(3-methyl-2,6-dioxo-7-pentylpurin-8-yl)methyl]piperazine-1-carboxylate is CCCCCn1c(CN2CCN(C(=O)OCC)CC2)nc2c1c(=O)[nH]c(=O)n2C.
What is the InChIKey of ethyl 4-[(3-methyl-2,6-dioxo-7-pentylpurin-8-yl)methyl]piperazine-1-carboxylate?
The InChIKey is FTEGQDPHHLIIRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H30N6O4/c1-4-6-7-8-25-14(20-16-15(25)17(26)21-18(27)22(16)3)13-23-9-11-24(12-10-23)19(28)29-5-2/h4-13H2,1-3H3,(H,21,26,27).
What are the key properties of ethyl 4-[(3-methyl-2,6-dioxo-7-pentylpurin-8-yl)methyl]piperazine-1-carboxylate?
ethyl 4-[(3-methyl-2,6-dioxo-7-pentylpurin-8-yl)methyl]piperazine-1-carboxylate has a molecular weight of 406.49 g/mol, XLogP of 0.89, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[(3-methyl-2,6-dioxo-7-pentylpurin-8-yl)methyl]piperazine-1-carboxylate is sourced from PubChem (CID 3241703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).