1,3-dimethyl-8-[(3-methylpiperidin-1-yl)methyl]-7-phenacyl-5H-purin-7-ium-2,6-dione

C22H28N5O3+ — CID 74690314

IUPAC1,3-dimethyl-8-[(3-methylpiperidin-1-yl)methyl]-7-phenacyl-5H-purin-7-ium-2,6-dione
SMILESCC1CCCN(CC2=[N+](CC(=O)c3ccccc3)C3C(=O)N(C)C(=O)N(C)C3=N2)C1
InChIInChI=1S/C22H28N5O3/c1-15-8-7-11-26(12-15)14-18-23-20-19(21(29)25(3)22(30)24(20)2)27(18)13-17(28)16-9-5-4-6-10-16/h4-6,9-10,15,19H,7-8,11-14H2,1-3H3/q+1
InChIKeyGWIUOTGQTGRNJP-UHFFFAOYSA-N
MW410.50 g/mol
LogP1.32
Rot. Bonds5

About 1,3-dimethyl-8-[(3-methylpiperidin-1-yl)methyl]-7-phenacyl-5H-purin-7-ium-2,6-dione

1,3-dimethyl-8-[(3-methylpiperidin-1-yl)methyl]-7-phenacyl-5H-purin-7-ium-2,6-dione (PubChem CID 74690314) has the molecular formula C22H28N5O3+ and a molecular weight of 410.50 g/mol. Its IUPAC name is 1,3-dimethyl-8-[(3-methylpiperidin-1-yl)methyl]-7-phenacyl-5H-purin-7-ium-2,6-dione.

Molecular Properties

Compound Name1,3-dimethyl-8-[(3-methylpiperidin-1-yl)methyl]-7-phenacyl-5H-purin-7-ium-2,6-dione
PubChem CID74690314
Molecular FormulaC22H28N5O3+
Molecular Weight410.50 g/mol
Exact Mass410.22
IUPAC Name1,3-dimethyl-8-[(3-methylpiperidin-1-yl)methyl]-7-phenacyl-5H-purin-7-ium-2,6-dione
SMILESCC1CCCN(CC2=[N+](CC(=O)c3ccccc3)C3C(=O)N(C)C(=O)N(C)C3=N2)C1
InChIInChI=1S/C22H28N5O3/c1-15-8-7-11-26(12-15)14-18-23-20-19(21(29)25(3)22(30)24(20)2)27(18)13-17(28)16-9-5-4-6-10-16/h4-6,9-10,15,19H,7-8,11-14H2,1-3H3/q+1
InChIKeyGWIUOTGQTGRNJP-UHFFFAOYSA-N
XLogP1.32
TPSA76.30 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.50
LogP ≤ 51.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 1,3-dimethyl-8-[(3-methylpiperidin-1-yl)methyl]-7-phenacyl-5H-purin-7-ium-2,6-dione with MolForge

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Related Compounds

7-[(4-chlorophenyl)methyl]-1,3-dimethyl-8-[(3-methylpiperidin-1-yl)methyl]-5H-purin-7-ium-2,6-dione
CID 73221264
8-[(4-benzylpiperazin-1-yl)methyl]-1,3-dimethyl-7-[(2-methylphenyl)methyl]-5H-purin-7-ium-2,6-dione
CID 74580070
7-benzyl-1,3-dimethyl-8-phenacylsulfanyl-5H-purin-7-ium-2,6-dione
CID 78212374
8-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-7-(3-hydroxypropyl)-1,3-dimethyl-5H-purin-7-ium-2,6-dione
CID 78296192
7-benzyl-8-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]-1,3-dimethyl-5H-purin-7-ium-2,6-dione
CID 74738460
3-(3-methylpiperidin-1-yl)-1-(4-phenylphenyl)propan-1-one
CID 82051046
2-(3-methylpiperidin-1-yl)-1-(4-phenylphenyl)ethanone
CID 82051048
8-(4-ethylpiperazin-1-ium-1-ylidene)-1,3-dimethyl-7-phenacyl-5H-purine-2,6-dione
CID 78305013
3-(4-methylazepan-1-yl)-1-phenylpropan-1-one
CID 55249403
1-benzyl-3-methylpiperidine
CID 2794856
N-[[(3R)-3-methylpiperidin-1-yl]methyl]benzamide
CID 1118538
8-[(dibenzylamino)methyl]-7-(3-hydroxypropyl)-1,3-dimethyl-5H-purin-7-ium-2,6-dione
CID 74740420

Frequently Asked Questions

What is the IUPAC name of 1,3-dimethyl-8-[(3-methylpiperidin-1-yl)methyl]-7-phenacyl-5H-purin-7-ium-2,6-dione?
The IUPAC name of 1,3-dimethyl-8-[(3-methylpiperidin-1-yl)methyl]-7-phenacyl-5H-purin-7-ium-2,6-dione (CID 74690314) is 1,3-dimethyl-8-[(3-methylpiperidin-1-yl)methyl]-7-phenacyl-5H-purin-7-ium-2,6-dione.
What is the SMILES notation for 1,3-dimethyl-8-[(3-methylpiperidin-1-yl)methyl]-7-phenacyl-5H-purin-7-ium-2,6-dione?
The canonical SMILES for 1,3-dimethyl-8-[(3-methylpiperidin-1-yl)methyl]-7-phenacyl-5H-purin-7-ium-2,6-dione is CC1CCCN(CC2=[N+](CC(=O)c3ccccc3)C3C(=O)N(C)C(=O)N(C)C3=N2)C1.
What is the InChIKey of 1,3-dimethyl-8-[(3-methylpiperidin-1-yl)methyl]-7-phenacyl-5H-purin-7-ium-2,6-dione?
The InChIKey is GWIUOTGQTGRNJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N5O3/c1-15-8-7-11-26(12-15)14-18-23-20-19(21(29)25(3)22(30)24(20)2)27(18)13-17(28)16-9-5-4-6-10-16/h4-6,9-10,15,19H,7-8,11-14H2,1-3H3/q+1.
What are the key properties of 1,3-dimethyl-8-[(3-methylpiperidin-1-yl)methyl]-7-phenacyl-5H-purin-7-ium-2,6-dione?
1,3-dimethyl-8-[(3-methylpiperidin-1-yl)methyl]-7-phenacyl-5H-purin-7-ium-2,6-dione has a molecular weight of 410.50 g/mol, XLogP of 1.32, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dimethyl-8-[(3-methylpiperidin-1-yl)methyl]-7-phenacyl-5H-purin-7-ium-2,6-dione is sourced from PubChem (CID 74690314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).