methyl 2-[8-[(4-benzylpiperidin-1-yl)methyl]-1,3-dimethyl-2,6-dioxo-5H-purin-7-ium-7-yl]acetate

C23H30N5O4+ — CID 78203276

IUPACmethyl 2-[8-[(4-benzylpiperidin-1-yl)methyl]-1,3-dimethyl-2,6-dioxo-5H-purin-7-ium-7-yl]acetate
SMILESCOC(=O)C[N+]1=C(CN2CCC(Cc3ccccc3)CC2)N=C2C1C(=O)N(C)C(=O)N2C
InChIInChI=1S/C23H30N5O4/c1-25-21-20(22(30)26(2)23(25)31)28(15-19(29)32-3)18(24-21)14-27-11-9-17(10-12-27)13-16-7-5-4-6-8-16/h4-8,17,20H,9-15H2,1-3H3/q+1
InChIKeySJWPQUKESDVWCZ-UHFFFAOYSA-N
MW440.52 g/mol
LogP0.83
Rot. Bonds6

About methyl 2-[8-[(4-benzylpiperidin-1-yl)methyl]-1,3-dimethyl-2,6-dioxo-5H-purin-7-ium-7-yl]acetate

methyl 2-[8-[(4-benzylpiperidin-1-yl)methyl]-1,3-dimethyl-2,6-dioxo-5H-purin-7-ium-7-yl]acetate (PubChem CID 78203276) has the molecular formula C23H30N5O4+ and a molecular weight of 440.52 g/mol. Its IUPAC name is methyl 2-[8-[(4-benzylpiperidin-1-yl)methyl]-1,3-dimethyl-2,6-dioxo-5H-purin-7-ium-7-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[8-[(4-benzylpiperidin-1-yl)methyl]-1,3-dimethyl-2,6-dioxo-5H-purin-7-ium-7-yl]acetate
PubChem CID78203276
Molecular FormulaC23H30N5O4+
Molecular Weight440.52 g/mol
Exact Mass440.23
IUPAC Namemethyl 2-[8-[(4-benzylpiperidin-1-yl)methyl]-1,3-dimethyl-2,6-dioxo-5H-purin-7-ium-7-yl]acetate
SMILESCOC(=O)C[N+]1=C(CN2CCC(Cc3ccccc3)CC2)N=C2C1C(=O)N(C)C(=O)N2C
InChIInChI=1S/C23H30N5O4/c1-25-21-20(22(30)26(2)23(25)31)28(15-19(29)32-3)18(24-21)14-27-11-9-17(10-12-27)13-16-7-5-4-6-8-16/h4-8,17,20H,9-15H2,1-3H3/q+1
InChIKeySJWPQUKESDVWCZ-UHFFFAOYSA-N
XLogP0.83
TPSA85.53 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.52
LogP ≤ 50.83
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-[(4-benzylpiperidin-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

ethyl 4-[(7-benzyl-1,3-dimethyl-2,6-dioxo-5H-purin-7-ium-8-yl)methyl]piperazine-1-carboxylate
CID 74708029
1,3-dimethyl-8-[(3-methylpiperidin-1-yl)methyl]-7-phenacyl-5H-purin-7-ium-2,6-dione
CID 74690314
methyl 3-(4-benzylpiperidin-1-yl)propanoate
CID 43091070
ethyl 4-[[7-[(2-chlorophenyl)methyl]-1,3-dimethyl-2,6-dioxo-5H-purin-7-ium-8-yl]methyl]piperazine-1-carboxylate
CID 74742689
1,3-dimethyl-7-(2-methylpropyl)-8-[(4-phenylpiperazin-1-yl)methyl]-5H-purin-7-ium-2,6-dione
CID 78346148
4-benzyl-1-[(4-ethylphenyl)methyl]piperidine;oxalic acid
CID 163328080
8-(ethylamino)-1,3-dimethyl-7-(2-phenylethyl)-5H-purin-7-ium-2,6-dione
CID 78204650
methane;methyl 2-(1-benzylpiperidin-4-yl)acetate
CID 78582433
8-[(dibenzylamino)methyl]-7-(3-hydroxypropyl)-1,3-dimethyl-5H-purin-7-ium-2,6-dione
CID 74740420
4-benzyl-1-[(2-ethoxyphenyl)methyl]piperidine;oxalic acid
CID 163328313
7-[(2,4-dichlorophenyl)methyl]-1,3-dimethyl-8-[(4-methylpiperazin-1-yl)methyl]-5H-purin-7-ium-2,6-dione
CID 74579464
methyl 2-(4-benzylpiperidin-1-yl)sulfonylacetate
CID 22052581

Frequently Asked Questions

What is the IUPAC name of methyl 2-[8-[(4-benzylpiperidin-1-yl)methyl]-1,3-dimethyl-2,6-dioxo-5H-purin-7-ium-7-yl]acetate?
The IUPAC name of methyl 2-[8-[(4-benzylpiperidin-1-yl)methyl]-1,3-dimethyl-2,6-dioxo-5H-purin-7-ium-7-yl]acetate (CID 78203276) is methyl 2-[8-[(4-benzylpiperidin-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-[(4-benzylpiperidin-1-yl)methyl]-1,3-dimethyl-2,6-dioxo-5H-purin-7-ium-7-yl]acetate?
The canonical SMILES for methyl 2-[8-[(4-benzylpiperidin-1-yl)methyl]-1,3-dimethyl-2,6-dioxo-5H-purin-7-ium-7-yl]acetate is COC(=O)C[N+]1=C(CN2CCC(Cc3ccccc3)CC2)N=C2C1C(=O)N(C)C(=O)N2C.
What is the InChIKey of methyl 2-[8-[(4-benzylpiperidin-1-yl)methyl]-1,3-dimethyl-2,6-dioxo-5H-purin-7-ium-7-yl]acetate?
The InChIKey is SJWPQUKESDVWCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30N5O4/c1-25-21-20(22(30)26(2)23(25)31)28(15-19(29)32-3)18(24-21)14-27-11-9-17(10-12-27)13-16-7-5-4-6-8-16/h4-8,17,20H,9-15H2,1-3H3/q+1.
What are the key properties of methyl 2-[8-[(4-benzylpiperidin-1-yl)methyl]-1,3-dimethyl-2,6-dioxo-5H-purin-7-ium-7-yl]acetate?
methyl 2-[8-[(4-benzylpiperidin-1-yl)methyl]-1,3-dimethyl-2,6-dioxo-5H-purin-7-ium-7-yl]acetate has a molecular weight of 440.52 g/mol, XLogP of 0.83, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[8-[(4-benzylpiperidin-1-yl)methyl]-1,3-dimethyl-2,6-dioxo-5H-purin-7-ium-7-yl]acetate is sourced from PubChem (CID 78203276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).