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

C21H35N6O4+ — CID 78203206

IUPACethyl 4-[(7-hexyl-1,3-dimethyl-2,6-dioxo-5H-purin-7-ium-8-yl)methyl]piperazine-1-carboxylate
SMILESCCCCCC[N+]1=C(CN2CCN(C(=O)OCC)CC2)N=C2C1C(=O)N(C)C(=O)N2C
InChIInChI=1S/C21H35N6O4/c1-5-7-8-9-10-27-16(15-25-11-13-26(14-12-25)21(30)31-6-2)22-18-17(27)19(28)24(4)20(29)23(18)3/h17H,5-15H2,1-4H3/q+1
InChIKeyVUAURZPLESOKLM-UHFFFAOYSA-N
MW435.55 g/mol
LogP1.06
Rot. Bonds8

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

ethyl 4-[(7-hexyl-1,3-dimethyl-2,6-dioxo-5H-purin-7-ium-8-yl)methyl]piperazine-1-carboxylate (PubChem CID 78203206) has the molecular formula C21H35N6O4+ and a molecular weight of 435.55 g/mol. Its IUPAC name is ethyl 4-[(7-hexyl-1,3-dimethyl-2,6-dioxo-5H-purin-7-ium-8-yl)methyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[(7-hexyl-1,3-dimethyl-2,6-dioxo-5H-purin-7-ium-8-yl)methyl]piperazine-1-carboxylate
PubChem CID78203206
Molecular FormulaC21H35N6O4+
Molecular Weight435.55 g/mol
Exact Mass435.27
IUPAC Nameethyl 4-[(7-hexyl-1,3-dimethyl-2,6-dioxo-5H-purin-7-ium-8-yl)methyl]piperazine-1-carboxylate
SMILESCCCCCC[N+]1=C(CN2CCN(C(=O)OCC)CC2)N=C2C1C(=O)N(C)C(=O)N2C
InChIInChI=1S/C21H35N6O4/c1-5-7-8-9-10-27-16(15-25-11-13-26(14-12-25)21(30)31-6-2)22-18-17(27)19(28)24(4)20(29)23(18)3/h17H,5-15H2,1-4H3/q+1
InChIKeyVUAURZPLESOKLM-UHFFFAOYSA-N
XLogP1.06
TPSA88.77 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.55
LogP ≤ 51.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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

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Launch Full Analysis

Related Compounds

N,N-diethyl-4-(1,3,7-trimethyl-2,6-dioxo-8-propyl-5H-purin-4-yl)piperazine-1-carboxamide;hydrochloride
CID 67592023
N,N-diethyl-4-[3-(1,3,7-trimethyl-2,6-dioxo-4,5-dihydropurin-8-yl)propyl]piperazine-1-carboxamide
CID 9866870
N,N-diethyl-4-(1,3,7-trimethyl-2,6-dioxo-8-propyl-5H-purin-4-yl)piperazine-1-carboxamide
CID 67592024
1,3-dimethyl-7-(2-piperidin-1-ylethyl)-5H-purin-7-ium-2,6-dione
CID 73157699
9-Cyclohexyl-1-methyl-3-(2-piperidin-1-ylethyl)-4a,6,7,8-tetrahydropurino[7,8-a]pyrimidin-5-ium-2,4-dione
CID 73276748
9-Cyclohexyl-1-methyl-3-(2-morpholin-4-ylethyl)-4a,6,7,8-tetrahydropurino[7,8-a]pyrimidin-5-ium-2,4-dione
CID 73276752
7-heptyl-1,3-dimethyl-8-[(3-methylpiperidin-1-yl)methyl]-5H-purin-7-ium-2,6-dione
CID 73280264
1,3-dimethyl-7-(2-oxopropyl)-8-(piperidin-1-ylmethyl)-5H-purin-7-ium-2,6-dione
CID 73280405
ethyl 4-[[7-(3,3-dimethyl-2-oxobutyl)-1,3-dimethyl-2,6-dioxo-5H-purin-7-ium-8-yl]methyl]piperazine-1-carboxylate
CID 73281549
Ethyl 4-[[3-methyl-7-(3-methylbutyl)-2,6-dioxo-4,5-dihydropurin-8-yl]methyl]piperazine-1-carboxylate
CID 73282233
methyl 2-[8-[(2-ethylpiperidin-1-yl)methyl]-1,3-dimethyl-2,6-dioxo-5H-purin-7-ium-7-yl]acetate
CID 73282323
Ethyl 4-[[7-(2-amino-2-oxoethyl)-3-methyl-2,6-dioxo-4,5-dihydropurin-8-yl]methyl]piperazine-1-carboxylate
CID 73282381

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[(7-hexyl-1,3-dimethyl-2,6-dioxo-5H-purin-7-ium-8-yl)methyl]piperazine-1-carboxylate?
The IUPAC name of ethyl 4-[(7-hexyl-1,3-dimethyl-2,6-dioxo-5H-purin-7-ium-8-yl)methyl]piperazine-1-carboxylate (CID 78203206) is ethyl 4-[(7-hexyl-1,3-dimethyl-2,6-dioxo-5H-purin-7-ium-8-yl)methyl]piperazine-1-carboxylate.
What is the SMILES notation for ethyl 4-[(7-hexyl-1,3-dimethyl-2,6-dioxo-5H-purin-7-ium-8-yl)methyl]piperazine-1-carboxylate?
The canonical SMILES for ethyl 4-[(7-hexyl-1,3-dimethyl-2,6-dioxo-5H-purin-7-ium-8-yl)methyl]piperazine-1-carboxylate is CCCCCC[N+]1=C(CN2CCN(C(=O)OCC)CC2)N=C2C1C(=O)N(C)C(=O)N2C.
What is the InChIKey of ethyl 4-[(7-hexyl-1,3-dimethyl-2,6-dioxo-5H-purin-7-ium-8-yl)methyl]piperazine-1-carboxylate?
The InChIKey is VUAURZPLESOKLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H35N6O4/c1-5-7-8-9-10-27-16(15-25-11-13-26(14-12-25)21(30)31-6-2)22-18-17(27)19(28)24(4)20(29)23(18)3/h17H,5-15H2,1-4H3/q+1.
What are the key properties of ethyl 4-[(7-hexyl-1,3-dimethyl-2,6-dioxo-5H-purin-7-ium-8-yl)methyl]piperazine-1-carboxylate?
ethyl 4-[(7-hexyl-1,3-dimethyl-2,6-dioxo-5H-purin-7-ium-8-yl)methyl]piperazine-1-carboxylate has a molecular weight of 435.55 g/mol, XLogP of 1.06, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[(7-hexyl-1,3-dimethyl-2,6-dioxo-5H-purin-7-ium-8-yl)methyl]piperazine-1-carboxylate is sourced from PubChem (CID 78203206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).