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

C18H28N5O4+ — CID 74443827

IUPACmethyl 2-[8-[(3,5-dimethylpiperidin-1-yl)methyl]-1,3-dimethyl-2,6-dioxo-5H-purin-7-ium-7-yl]acetate
SMILESCOC(=O)C[N+]1=C(CN2CC(C)CC(C)C2)N=C2C1C(=O)N(C)C(=O)N2C
InChIInChI=1S/C18H28N5O4/c1-11-6-12(2)8-22(7-11)9-13-19-16-15(23(13)10-14(24)27-5)17(25)21(4)18(26)20(16)3/h11-12,15H,6-10H2,1-5H3/q+1
InChIKeyDXHMNXDKMYCTOC-UHFFFAOYSA-N
MW378.45 g/mol
LogP-0.15
Rot. Bonds4

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

methyl 2-[8-[(3,5-dimethylpiperidin-1-yl)methyl]-1,3-dimethyl-2,6-dioxo-5H-purin-7-ium-7-yl]acetate (PubChem CID 74443827) has the molecular formula C18H28N5O4+ and a molecular weight of 378.45 g/mol. Its IUPAC name is methyl 2-[8-[(3,5-dimethylpiperidin-1-yl)methyl]-1,3-dimethyl-2,6-dioxo-5H-purin-7-ium-7-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[8-[(3,5-dimethylpiperidin-1-yl)methyl]-1,3-dimethyl-2,6-dioxo-5H-purin-7-ium-7-yl]acetate
PubChem CID74443827
Molecular FormulaC18H28N5O4+
Molecular Weight378.45 g/mol
Exact Mass378.21
IUPAC Namemethyl 2-[8-[(3,5-dimethylpiperidin-1-yl)methyl]-1,3-dimethyl-2,6-dioxo-5H-purin-7-ium-7-yl]acetate
SMILESCOC(=O)C[N+]1=C(CN2CC(C)CC(C)C2)N=C2C1C(=O)N(C)C(=O)N2C
InChIInChI=1S/C18H28N5O4/c1-11-6-12(2)8-22(7-11)9-13-19-16-15(23(13)10-14(24)27-5)17(25)21(4)18(26)20(16)3/h11-12,15H,6-10H2,1-5H3/q+1
InChIKeyDXHMNXDKMYCTOC-UHFFFAOYSA-N
XLogP-0.15
TPSA85.53 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.45
LogP ≤ 5-0.15
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-[(3,5-dimethylpiperidin-1-yl)methyl]-1,3-dimethyl-2,6-dioxo-5H-purin-7-ium-7-yl]acetate with MolForge

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Launch Full Analysis

Related Compounds

7-heptyl-1,3-dimethyl-8-[(3-methylpiperidin-1-yl)methyl]-5H-purin-7-ium-2,6-dione
CID 73280264
methyl 2-[8-[(2-ethylpiperidin-1-yl)methyl]-1,3-dimethyl-2,6-dioxo-5H-purin-7-ium-7-yl]acetate
CID 73282323
1,3-dimethyl-7-(2-methylpropyl)-8-piperidin-1-ium-1-ylidene-5H-purine-2,6-dione
CID 73327312
1,3-dimethyl-8-(3-methylpiperidin-1-ium-1-ylidene)-7-(2-methylpropyl)-5H-purine-2,6-dione
CID 73327313
Methyl 2-[4-(3-methyl-2,6-dioxo-7-pentyl-4,5-dihydropurin-8-yl)piperazin-1-yl]acetate
CID 73327365
1,3-dimethyl-8-[(3-methylpiperidin-1-yl)methyl]-7-pentyl-5H-purin-7-ium-2,6-dione
CID 73721723
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
1-[[7-(2-methoxyethyl)-1,3-dimethyl-2,6-dioxo-5H-purin-7-ium-8-yl]methyl]piperidine-4-carboxamide
CID 74443569
8-[(3,5-dimethylpiperidin-1-yl)methyl]-1,3-dimethyl-7-(3-methylbutyl)-5H-purin-7-ium-2,6-dione
CID 74443576
8-[(3,5-dimethylpiperidin-1-yl)methyl]-1,3-dimethyl-7-pentyl-5H-purin-7-ium-2,6-dione
CID 74443578
ethyl 2-[8-[(2,6-dimethylmorpholin-4-yl)methyl]-1,3-dimethyl-2,6-dioxo-5H-purin-7-ium-7-yl]acetate
CID 74443846

Frequently Asked Questions

What is the IUPAC name of methyl 2-[8-[(3,5-dimethylpiperidin-1-yl)methyl]-1,3-dimethyl-2,6-dioxo-5H-purin-7-ium-7-yl]acetate?
The IUPAC name of methyl 2-[8-[(3,5-dimethylpiperidin-1-yl)methyl]-1,3-dimethyl-2,6-dioxo-5H-purin-7-ium-7-yl]acetate (CID 74443827) is methyl 2-[8-[(3,5-dimethylpiperidin-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-[(3,5-dimethylpiperidin-1-yl)methyl]-1,3-dimethyl-2,6-dioxo-5H-purin-7-ium-7-yl]acetate?
The canonical SMILES for methyl 2-[8-[(3,5-dimethylpiperidin-1-yl)methyl]-1,3-dimethyl-2,6-dioxo-5H-purin-7-ium-7-yl]acetate is COC(=O)C[N+]1=C(CN2CC(C)CC(C)C2)N=C2C1C(=O)N(C)C(=O)N2C.
What is the InChIKey of methyl 2-[8-[(3,5-dimethylpiperidin-1-yl)methyl]-1,3-dimethyl-2,6-dioxo-5H-purin-7-ium-7-yl]acetate?
The InChIKey is DXHMNXDKMYCTOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28N5O4/c1-11-6-12(2)8-22(7-11)9-13-19-16-15(23(13)10-14(24)27-5)17(25)21(4)18(26)20(16)3/h11-12,15H,6-10H2,1-5H3/q+1.
What are the key properties of methyl 2-[8-[(3,5-dimethylpiperidin-1-yl)methyl]-1,3-dimethyl-2,6-dioxo-5H-purin-7-ium-7-yl]acetate?
methyl 2-[8-[(3,5-dimethylpiperidin-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 -0.15, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[8-[(3,5-dimethylpiperidin-1-yl)methyl]-1,3-dimethyl-2,6-dioxo-5H-purin-7-ium-7-yl]acetate is sourced from PubChem (CID 74443827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).