methyl 2-[8-[(2-ethylpiperidin-1-yl)methyl]-1,3-dimethyl-2,6-dioxo-5H-purin-7-ium-7-yl]acetate

C18H28N5O4+ — CID 73282323

IUPACmethyl 2-[8-[(2-ethylpiperidin-1-yl)methyl]-1,3-dimethyl-2,6-dioxo-5H-purin-7-ium-7-yl]acetate
SMILESCCC1CCCCN1CC1=[N+](CC(=O)OC)C2C(=O)N(C)C(=O)N(C)C2=N1
InChIInChI=1S/C18H28N5O4/c1-5-12-8-6-7-9-22(12)10-13-19-16-15(23(13)11-14(24)27-4)17(25)21(3)18(26)20(16)2/h12,15H,5-11H2,1-4H3/q+1
InChIKeyBVQUIPFGZCNOSK-UHFFFAOYSA-N
MW378.45 g/mol
LogP0.14
Rot. Bonds5

About methyl 2-[8-[(2-ethylpiperidin-1-yl)methyl]-1,3-dimethyl-2,6-dioxo-5H-purin-7-ium-7-yl]acetate

methyl 2-[8-[(2-ethylpiperidin-1-yl)methyl]-1,3-dimethyl-2,6-dioxo-5H-purin-7-ium-7-yl]acetate (PubChem CID 73282323) has the molecular formula C18H28N5O4+ and a molecular weight of 378.45 g/mol. Its IUPAC name is methyl 2-[8-[(2-ethylpiperidin-1-yl)methyl]-1,3-dimethyl-2,6-dioxo-5H-purin-7-ium-7-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[8-[(2-ethylpiperidin-1-yl)methyl]-1,3-dimethyl-2,6-dioxo-5H-purin-7-ium-7-yl]acetate
PubChem CID73282323
Molecular FormulaC18H28N5O4+
Molecular Weight378.45 g/mol
Exact Mass378.21
IUPAC Namemethyl 2-[8-[(2-ethylpiperidin-1-yl)methyl]-1,3-dimethyl-2,6-dioxo-5H-purin-7-ium-7-yl]acetate
SMILESCCC1CCCCN1CC1=[N+](CC(=O)OC)C2C(=O)N(C)C(=O)N(C)C2=N1
InChIInChI=1S/C18H28N5O4/c1-5-12-8-6-7-9-22(12)10-13-19-16-15(23(13)11-14(24)27-4)17(25)21(3)18(26)20(16)2/h12,15H,5-11H2,1-4H3/q+1
InChIKeyBVQUIPFGZCNOSK-UHFFFAOYSA-N
XLogP0.14
TPSA85.53 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.45
LogP ≤ 50.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze methyl 2-[8-[(2-ethylpiperidin-1-yl)methyl]-1,3-dimethyl-2,6-dioxo-5H-purin-7-ium-7-yl]acetate with MolForge

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Related Compounds

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
1,3-dimethyl-8-[(2-methylpiperidin-1-yl)methyl]-7-nonyl-5H-purin-7-ium-2,6-dione
CID 73283410
Methyl 2-[4-(7-hexyl-3-methyl-2,6-dioxo-4,5-dihydropurin-8-yl)piperazin-1-yl]acetate
CID 73284492
Methyl 2-[4-(3-methyl-2,6-dioxo-7-pentyl-4,5-dihydropurin-8-yl)piperazin-1-yl]acetate
CID 73327365
Ethyl 2-[4-(7-hexyl-3-methyl-2,6-dioxo-4,5-dihydropurin-8-yl)piperazin-1-yl]acetate
CID 73327367
2-[8-(2,6-dimethylmorpholin-4-ium-4-ylidene)-1,3-dimethyl-2,6-dioxo-5H-purin-7-yl]acetic acid
CID 74415430
2-[8-(3,5-dimethylpiperidin-1-ium-1-ylidene)-1,3-dimethyl-2,6-dioxo-5H-purin-7-yl]acetic acid
CID 74415432
methyl 2-[1,3-dimethyl-8-[(4-methylpiperidin-1-yl)methyl]-2,6-dioxo-5H-purin-7-ium-7-yl]acetate
CID 74443564
methyl 2-[8-[(3,5-dimethylpiperidin-1-yl)methyl]-1,3-dimethyl-2,6-dioxo-5H-purin-7-ium-7-yl]acetate
CID 74443827
ethyl 2-[8-[(2,6-dimethylmorpholin-4-yl)methyl]-1,3-dimethyl-2,6-dioxo-5H-purin-7-ium-7-yl]acetate
CID 74443846
methyl 2-[8-[(2,6-dimethylmorpholin-4-yl)methyl]-1,3-dimethyl-2,6-dioxo-5H-purin-7-ium-7-yl]acetate
CID 74443931
8-[(3,5-dimethylpiperidin-1-yl)methyl]-7-(2-ethoxyethyl)-1,3-dimethyl-5H-purin-7-ium-2,6-dione
CID 74472413

Frequently Asked Questions

What is the IUPAC name of methyl 2-[8-[(2-ethylpiperidin-1-yl)methyl]-1,3-dimethyl-2,6-dioxo-5H-purin-7-ium-7-yl]acetate?
The IUPAC name of methyl 2-[8-[(2-ethylpiperidin-1-yl)methyl]-1,3-dimethyl-2,6-dioxo-5H-purin-7-ium-7-yl]acetate (CID 73282323) is methyl 2-[8-[(2-ethylpiperidin-1-yl)methyl]-1,3-dimethyl-2,6-dioxo-5H-purin-7-ium-7-yl]acetate.
What is the SMILES notation for methyl 2-[8-[(2-ethylpiperidin-1-yl)methyl]-1,3-dimethyl-2,6-dioxo-5H-purin-7-ium-7-yl]acetate?
The canonical SMILES for methyl 2-[8-[(2-ethylpiperidin-1-yl)methyl]-1,3-dimethyl-2,6-dioxo-5H-purin-7-ium-7-yl]acetate is CCC1CCCCN1CC1=[N+](CC(=O)OC)C2C(=O)N(C)C(=O)N(C)C2=N1.
What is the InChIKey of methyl 2-[8-[(2-ethylpiperidin-1-yl)methyl]-1,3-dimethyl-2,6-dioxo-5H-purin-7-ium-7-yl]acetate?
The InChIKey is BVQUIPFGZCNOSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28N5O4/c1-5-12-8-6-7-9-22(12)10-13-19-16-15(23(13)11-14(24)27-4)17(25)21(3)18(26)20(16)2/h12,15H,5-11H2,1-4H3/q+1.
What are the key properties of methyl 2-[8-[(2-ethylpiperidin-1-yl)methyl]-1,3-dimethyl-2,6-dioxo-5H-purin-7-ium-7-yl]acetate?
methyl 2-[8-[(2-ethylpiperidin-1-yl)methyl]-1,3-dimethyl-2,6-dioxo-5H-purin-7-ium-7-yl]acetate has a molecular weight of 378.45 g/mol, XLogP of 0.14, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[8-[(2-ethylpiperidin-1-yl)methyl]-1,3-dimethyl-2,6-dioxo-5H-purin-7-ium-7-yl]acetate is sourced from PubChem (CID 73282323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).