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

C18H27N6O4+ — CID 74443562

IUPAC1-[[1,3-dimethyl-2,6-dioxo-7-(3-oxobutan-2-yl)-5H-purin-7-ium-8-yl]methyl]piperidine-4-carboxamide
SMILESCC(=O)C(C)[N+]1=C(CN2CCC(C(N)=O)CC2)N=C2C1C(=O)N(C)C(=O)N2C
InChIInChI=1S/C18H26N6O4/c1-10(11(2)25)24-13(9-23-7-5-12(6-8-23)15(19)26)20-16-14(24)17(27)22(4)18(28)21(16)3/h10,12,14H,5-9H2,1-4H3,(H-,19,26)/p+1
InChIKeyMYQHKLBBPGWISV-UHFFFAOYSA-O
MW391.45 g/mol
LogP-1.12
Rot. Bonds5

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

1-[[1,3-dimethyl-2,6-dioxo-7-(3-oxobutan-2-yl)-5H-purin-7-ium-8-yl]methyl]piperidine-4-carboxamide (PubChem CID 74443562) has the molecular formula C18H27N6O4+ and a molecular weight of 391.45 g/mol. Its IUPAC name is 1-[[1,3-dimethyl-2,6-dioxo-7-(3-oxobutan-2-yl)-5H-purin-7-ium-8-yl]methyl]piperidine-4-carboxamide.

Molecular Properties

Compound Name1-[[1,3-dimethyl-2,6-dioxo-7-(3-oxobutan-2-yl)-5H-purin-7-ium-8-yl]methyl]piperidine-4-carboxamide
PubChem CID74443562
Molecular FormulaC18H27N6O4+
Molecular Weight391.45 g/mol
Exact Mass391.21
IUPAC Name1-[[1,3-dimethyl-2,6-dioxo-7-(3-oxobutan-2-yl)-5H-purin-7-ium-8-yl]methyl]piperidine-4-carboxamide
SMILESCC(=O)C(C)[N+]1=C(CN2CCC(C(N)=O)CC2)N=C2C1C(=O)N(C)C(=O)N2C
InChIInChI=1S/C18H26N6O4/c1-10(11(2)25)24-13(9-23-7-5-12(6-8-23)15(19)26)20-16-14(24)17(27)22(4)18(28)21(16)3/h10,12,14H,5-9H2,1-4H3,(H-,19,26)/p+1
InChIKeyMYQHKLBBPGWISV-UHFFFAOYSA-O
XLogP-1.12
TPSA119.39 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.45
LogP ≤ 5-1.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

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
1,3-dimethyl-7-(2-oxopropyl)-8-(piperidin-1-ylmethyl)-5H-purin-7-ium-2,6-dione
CID 73280405
1-[[7-(2-amino-2-oxoethyl)-1,3-dimethyl-2,6-dioxo-5H-purin-7-ium-8-yl]methyl]piperidine-4-carboxamide
CID 73282321
1-[(1,3-Dimethyl-2,6-dioxopurin-3-ium-8-yl)methyl]piperidine-4-carboxamide
CID 73282361
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
3-Methyl-8-(4-methylpiperidin-1-yl)-7-(2-methylpropyl)-4,5-dihydropurine-2,6-dione
CID 73327766
3-Methyl-8-(4-methylpiperidin-1-yl)-7-propan-2-yl-4,5-dihydropurine-2,6-dione
CID 73327783
7-Ethyl-3-methyl-8-(4-methylpiperidin-1-yl)-4,5-dihydropurine-2,6-dione
CID 73328910
3-Methyl-8-(4-methylpiperidin-1-yl)-7-propyl-4,5-dihydropurine-2,6-dione
CID 73328911
7-Butyl-3-methyl-8-(4-methylpiperidin-1-yl)-4,5-dihydropurine-2,6-dione
CID 73328912
1,3-dimethyl-8-[(3-methylpiperidin-1-yl)methyl]-7-pentyl-5H-purin-7-ium-2,6-dione
CID 73721723

Frequently Asked Questions

What is the IUPAC name of 1-[[1,3-dimethyl-2,6-dioxo-7-(3-oxobutan-2-yl)-5H-purin-7-ium-8-yl]methyl]piperidine-4-carboxamide?
The IUPAC name of 1-[[1,3-dimethyl-2,6-dioxo-7-(3-oxobutan-2-yl)-5H-purin-7-ium-8-yl]methyl]piperidine-4-carboxamide (CID 74443562) is 1-[[1,3-dimethyl-2,6-dioxo-7-(3-oxobutan-2-yl)-5H-purin-7-ium-8-yl]methyl]piperidine-4-carboxamide.
What is the SMILES notation for 1-[[1,3-dimethyl-2,6-dioxo-7-(3-oxobutan-2-yl)-5H-purin-7-ium-8-yl]methyl]piperidine-4-carboxamide?
The canonical SMILES for 1-[[1,3-dimethyl-2,6-dioxo-7-(3-oxobutan-2-yl)-5H-purin-7-ium-8-yl]methyl]piperidine-4-carboxamide is CC(=O)C(C)[N+]1=C(CN2CCC(C(N)=O)CC2)N=C2C1C(=O)N(C)C(=O)N2C.
What is the InChIKey of 1-[[1,3-dimethyl-2,6-dioxo-7-(3-oxobutan-2-yl)-5H-purin-7-ium-8-yl]methyl]piperidine-4-carboxamide?
The InChIKey is MYQHKLBBPGWISV-UHFFFAOYSA-O. The full InChI is InChI=1S/C18H26N6O4/c1-10(11(2)25)24-13(9-23-7-5-12(6-8-23)15(19)26)20-16-14(24)17(27)22(4)18(28)21(16)3/h10,12,14H,5-9H2,1-4H3,(H-,19,26)/p+1.
What are the key properties of 1-[[1,3-dimethyl-2,6-dioxo-7-(3-oxobutan-2-yl)-5H-purin-7-ium-8-yl]methyl]piperidine-4-carboxamide?
1-[[1,3-dimethyl-2,6-dioxo-7-(3-oxobutan-2-yl)-5H-purin-7-ium-8-yl]methyl]piperidine-4-carboxamide has a molecular weight of 391.45 g/mol, XLogP of -1.12, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[1,3-dimethyl-2,6-dioxo-7-(3-oxobutan-2-yl)-5H-purin-7-ium-8-yl]methyl]piperidine-4-carboxamide is sourced from PubChem (CID 74443562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).