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

C16H25N6O3+ — CID 78203332

IUPAC2-[1,3-dimethyl-8-[(3-methylpiperidin-1-yl)methyl]-2,6-dioxo-5H-purin-7-ium-7-yl]acetamide
SMILESCC1CCCN(CC2=[N+](CC(N)=O)C3C(=O)N(C)C(=O)N(C)C3=N2)C1
InChIInChI=1S/C16H24N6O3/c1-10-5-4-6-21(7-10)9-12-18-14-13(22(12)8-11(17)23)15(24)20(3)16(25)19(14)2/h10,13H,4-9H2,1-3H3,(H-,17,23)/p+1
InChIKeySUNIHPZAKVMQDC-UHFFFAOYSA-O
MW349.42 g/mol
LogP-1.08
Rot. Bonds4

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

2-[1,3-dimethyl-8-[(3-methylpiperidin-1-yl)methyl]-2,6-dioxo-5H-purin-7-ium-7-yl]acetamide (PubChem CID 78203332) has the molecular formula C16H25N6O3+ and a molecular weight of 349.42 g/mol. Its IUPAC name is 2-[1,3-dimethyl-8-[(3-methylpiperidin-1-yl)methyl]-2,6-dioxo-5H-purin-7-ium-7-yl]acetamide.

Molecular Properties

Compound Name2-[1,3-dimethyl-8-[(3-methylpiperidin-1-yl)methyl]-2,6-dioxo-5H-purin-7-ium-7-yl]acetamide
PubChem CID78203332
Molecular FormulaC16H25N6O3+
Molecular Weight349.42 g/mol
Exact Mass349.20
IUPAC Name2-[1,3-dimethyl-8-[(3-methylpiperidin-1-yl)methyl]-2,6-dioxo-5H-purin-7-ium-7-yl]acetamide
SMILESCC1CCCN(CC2=[N+](CC(N)=O)C3C(=O)N(C)C(=O)N(C)C3=N2)C1
InChIInChI=1S/C16H24N6O3/c1-10-5-4-6-21(7-10)9-12-18-14-13(22(12)8-11(17)23)15(24)20(3)16(25)19(14)2/h10,13H,4-9H2,1-3H3,(H-,17,23)/p+1
InChIKeySUNIHPZAKVMQDC-UHFFFAOYSA-O
XLogP-1.08
TPSA102.32 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.42
LogP ≤ 5-1.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-(3-Methylbutyl)-8-[(4-methylpiperazin-1-yl)carbonyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one
CID 46999670
1-[2-(1,3-dimethyl-2,6-dioxo-5H-purin-7-ium-7-yl)acetyl]-N-(2,2,2-trifluoroethyl)piperidine-4-carboxamide
CID 75355206
8-cyclopentyl-1,3-dipropyl-5H-purine-2,6-dione
CID 44820639
4-Amino-1,3-dimethyl-8-(2-piperazin-1-ylbutyl)purine-2,6-dione
CID 118467449
8-[[4-(Cyclopropanecarbonyl)piperazin-1-yl]methyl]-1,3,7-trimethyl-4,5-dihydropurine-2,6-dione
CID 145089580
8-Cyclopentyl-1-propyl-3,4,5,7-tetrahydropurine-2,6-dione
CID 9816743
8-cyclopentyl-7-methyl-1-propyl-4,5-dihydro-3H-purine-2,6-dione
CID 9860454
N,N-diethyl-4-[3-(1,3,7-trimethyl-2,6-dioxo-4,5-dihydropurin-8-yl)propyl]piperazine-1-carboxamide
CID 9866870
8-Cyclohexyl-7-ethyl-1,3-dimethyl-4,5-dihydropurine-2,6-dione
CID 9922110
8-Cyclohexyl-7-(cyclopropylmethyl)-1,3-dimethyl-4,5-dihydropurine-2,6-dione
CID 9923006
2-(1,3-dimethyl-2,6-dioxo-4,5-dihydropurin-7-yl)-N-(3-piperidin-1-ylpropyl)acetamide
CID 53237793
N,N-diethyl-4-(1,3,7-trimethyl-2,6-dioxo-8-propyl-5H-purin-4-yl)piperazine-1-carboxamide
CID 67592024

Frequently Asked Questions

What is the IUPAC name of 2-[1,3-dimethyl-8-[(3-methylpiperidin-1-yl)methyl]-2,6-dioxo-5H-purin-7-ium-7-yl]acetamide?
The IUPAC name of 2-[1,3-dimethyl-8-[(3-methylpiperidin-1-yl)methyl]-2,6-dioxo-5H-purin-7-ium-7-yl]acetamide (CID 78203332) is 2-[1,3-dimethyl-8-[(3-methylpiperidin-1-yl)methyl]-2,6-dioxo-5H-purin-7-ium-7-yl]acetamide.
What is the SMILES notation for 2-[1,3-dimethyl-8-[(3-methylpiperidin-1-yl)methyl]-2,6-dioxo-5H-purin-7-ium-7-yl]acetamide?
The canonical SMILES for 2-[1,3-dimethyl-8-[(3-methylpiperidin-1-yl)methyl]-2,6-dioxo-5H-purin-7-ium-7-yl]acetamide is CC1CCCN(CC2=[N+](CC(N)=O)C3C(=O)N(C)C(=O)N(C)C3=N2)C1.
What is the InChIKey of 2-[1,3-dimethyl-8-[(3-methylpiperidin-1-yl)methyl]-2,6-dioxo-5H-purin-7-ium-7-yl]acetamide?
The InChIKey is SUNIHPZAKVMQDC-UHFFFAOYSA-O. The full InChI is InChI=1S/C16H24N6O3/c1-10-5-4-6-21(7-10)9-12-18-14-13(22(12)8-11(17)23)15(24)20(3)16(25)19(14)2/h10,13H,4-9H2,1-3H3,(H-,17,23)/p+1.
What are the key properties of 2-[1,3-dimethyl-8-[(3-methylpiperidin-1-yl)methyl]-2,6-dioxo-5H-purin-7-ium-7-yl]acetamide?
2-[1,3-dimethyl-8-[(3-methylpiperidin-1-yl)methyl]-2,6-dioxo-5H-purin-7-ium-7-yl]acetamide has a molecular weight of 349.42 g/mol, XLogP of -1.08, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1,3-dimethyl-8-[(3-methylpiperidin-1-yl)methyl]-2,6-dioxo-5H-purin-7-ium-7-yl]acetamide is sourced from PubChem (CID 78203332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).