ethyl 4-[(1,3-dimethyl-2,6-dioxo-7-propyl-5H-purin-7-ium-8-yl)methyl]piperazine-1-carboxylate

C18H29N6O4+ — CID 78296016

IUPACethyl 4-[(1,3-dimethyl-2,6-dioxo-7-propyl-5H-purin-7-ium-8-yl)methyl]piperazine-1-carboxylate
SMILESCCC[N+]1=C(CN2CCN(C(=O)OCC)CC2)N=C2C1C(=O)N(C)C(=O)N2C
InChIInChI=1S/C18H29N6O4/c1-5-7-24-13(12-22-8-10-23(11-9-22)18(27)28-6-2)19-15-14(24)16(25)21(4)17(26)20(15)3/h14H,5-12H2,1-4H3/q+1
InChIKeyXZYXCJNWUHRVFL-UHFFFAOYSA-N
MW393.47 g/mol
LogP-0.11
Rot. Bonds5

About ethyl 4-[(1,3-dimethyl-2,6-dioxo-7-propyl-5H-purin-7-ium-8-yl)methyl]piperazine-1-carboxylate

ethyl 4-[(1,3-dimethyl-2,6-dioxo-7-propyl-5H-purin-7-ium-8-yl)methyl]piperazine-1-carboxylate (PubChem CID 78296016) has the molecular formula C18H29N6O4+ and a molecular weight of 393.47 g/mol. Its IUPAC name is ethyl 4-[(1,3-dimethyl-2,6-dioxo-7-propyl-5H-purin-7-ium-8-yl)methyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[(1,3-dimethyl-2,6-dioxo-7-propyl-5H-purin-7-ium-8-yl)methyl]piperazine-1-carboxylate
PubChem CID78296016
Molecular FormulaC18H29N6O4+
Molecular Weight393.47 g/mol
Exact Mass393.22
IUPAC Nameethyl 4-[(1,3-dimethyl-2,6-dioxo-7-propyl-5H-purin-7-ium-8-yl)methyl]piperazine-1-carboxylate
SMILESCCC[N+]1=C(CN2CCN(C(=O)OCC)CC2)N=C2C1C(=O)N(C)C(=O)N2C
InChIInChI=1S/C18H29N6O4/c1-5-7-24-13(12-22-8-10-23(11-9-22)18(27)28-6-2)19-15-14(24)16(25)21(4)17(26)20(15)3/h14H,5-12H2,1-4H3/q+1
InChIKeyXZYXCJNWUHRVFL-UHFFFAOYSA-N
XLogP-0.11
TPSA88.77 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.47
LogP ≤ 5-0.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[(1,3-dimethyl-2,6-dioxo-7-propyl-5H-purin-7-ium-8-yl)methyl]piperazine-1-carboxylate?
The IUPAC name of ethyl 4-[(1,3-dimethyl-2,6-dioxo-7-propyl-5H-purin-7-ium-8-yl)methyl]piperazine-1-carboxylate (CID 78296016) is ethyl 4-[(1,3-dimethyl-2,6-dioxo-7-propyl-5H-purin-7-ium-8-yl)methyl]piperazine-1-carboxylate.
What is the SMILES notation for ethyl 4-[(1,3-dimethyl-2,6-dioxo-7-propyl-5H-purin-7-ium-8-yl)methyl]piperazine-1-carboxylate?
The canonical SMILES for ethyl 4-[(1,3-dimethyl-2,6-dioxo-7-propyl-5H-purin-7-ium-8-yl)methyl]piperazine-1-carboxylate is CCC[N+]1=C(CN2CCN(C(=O)OCC)CC2)N=C2C1C(=O)N(C)C(=O)N2C.
What is the InChIKey of ethyl 4-[(1,3-dimethyl-2,6-dioxo-7-propyl-5H-purin-7-ium-8-yl)methyl]piperazine-1-carboxylate?
The InChIKey is XZYXCJNWUHRVFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29N6O4/c1-5-7-24-13(12-22-8-10-23(11-9-22)18(27)28-6-2)19-15-14(24)16(25)21(4)17(26)20(15)3/h14H,5-12H2,1-4H3/q+1.
What are the key properties of ethyl 4-[(1,3-dimethyl-2,6-dioxo-7-propyl-5H-purin-7-ium-8-yl)methyl]piperazine-1-carboxylate?
ethyl 4-[(1,3-dimethyl-2,6-dioxo-7-propyl-5H-purin-7-ium-8-yl)methyl]piperazine-1-carboxylate has a molecular weight of 393.47 g/mol, XLogP of -0.11, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[(1,3-dimethyl-2,6-dioxo-7-propyl-5H-purin-7-ium-8-yl)methyl]piperazine-1-carboxylate is sourced from PubChem (CID 78296016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).