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

C18H29N6O3+ — CID 78200604

IUPAC2-[3-methyl-7-(3-methylbutyl)-2,6-dioxo-8-piperidin-1-ium-1-ylidene-5H-purin-1-yl]acetamide
SMILESCC(C)CCN1C(=[N+]2CCCCC2)N=C2C1C(=O)N(CC(N)=O)C(=O)N2C
InChIInChI=1S/C18H28N6O3/c1-12(2)7-10-23-14-15(20-17(23)22-8-5-4-6-9-22)21(3)18(27)24(16(14)26)11-13(19)25/h12,14H,4-11H2,1-3H3,(H-,19,25)/p+1
InChIKeyAURVNVQPTDYQKF-UHFFFAOYSA-O
MW377.47 g/mol
LogP0.05
Rot. Bonds5

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

2-[3-methyl-7-(3-methylbutyl)-2,6-dioxo-8-piperidin-1-ium-1-ylidene-5H-purin-1-yl]acetamide (PubChem CID 78200604) has the molecular formula C18H29N6O3+ and a molecular weight of 377.47 g/mol. Its IUPAC name is 2-[3-methyl-7-(3-methylbutyl)-2,6-dioxo-8-piperidin-1-ium-1-ylidene-5H-purin-1-yl]acetamide.

Molecular Properties

Compound Name2-[3-methyl-7-(3-methylbutyl)-2,6-dioxo-8-piperidin-1-ium-1-ylidene-5H-purin-1-yl]acetamide
PubChem CID78200604
Molecular FormulaC18H29N6O3+
Molecular Weight377.47 g/mol
Exact Mass377.23
IUPAC Name2-[3-methyl-7-(3-methylbutyl)-2,6-dioxo-8-piperidin-1-ium-1-ylidene-5H-purin-1-yl]acetamide
SMILESCC(C)CCN1C(=[N+]2CCCCC2)N=C2C1C(=O)N(CC(N)=O)C(=O)N2C
InChIInChI=1S/C18H28N6O3/c1-12(2)7-10-23-14-15(20-17(23)22-8-5-4-6-9-22)21(3)18(27)24(16(14)26)11-13(19)25/h12,14H,4-11H2,1-3H3,(H-,19,25)/p+1
InChIKeyAURVNVQPTDYQKF-UHFFFAOYSA-O
XLogP0.05
TPSA102.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.47
LogP ≤ 50.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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
1,8-dimethyl-3-(2-methylpropyl)-5,7-dihydro-4H-purine-2,6-dione
CID 59525151
N,N-diethyl-4-(1,3,7-trimethyl-2,6-dioxo-8-propyl-5H-purin-4-yl)piperazine-1-carboxamide;hydrochloride
CID 67592023
4-Amino-1,3-dimethyl-8-(2-piperazin-1-ylbutyl)purine-2,6-dione
CID 118467449
3-butyl-8-ethyl-1-methyl-5,7-dihydro-4H-purine-2,6-dione
CID 132198786
8-[[4-(Cyclopropanecarbonyl)piperazin-1-yl]methyl]-1,3,7-trimethyl-4,5-dihydropurine-2,6-dione
CID 145089580
1,3,7-Trimethyl-8-propan-2-yl-4,5-dihydropurine-2,6-dione
CID 153137216
8-(3-aminopiperidin-1-yl)-7-cyclopropyl-1,3,4-trimethyl-5H-purine-2,6-dione
CID 174454813
8-(3-aminopiperidin-1-yl)-7-cyclopentyl-1,3,4-trimethyl-5H-purine-2,6-dione
CID 174466931
8-Cyclopentyl-1-propyl-3,4,5,7-tetrahydropurine-2,6-dione
CID 9816743

Frequently Asked Questions

What is the IUPAC name of 2-[3-methyl-7-(3-methylbutyl)-2,6-dioxo-8-piperidin-1-ium-1-ylidene-5H-purin-1-yl]acetamide?
The IUPAC name of 2-[3-methyl-7-(3-methylbutyl)-2,6-dioxo-8-piperidin-1-ium-1-ylidene-5H-purin-1-yl]acetamide (CID 78200604) is 2-[3-methyl-7-(3-methylbutyl)-2,6-dioxo-8-piperidin-1-ium-1-ylidene-5H-purin-1-yl]acetamide.
What is the SMILES notation for 2-[3-methyl-7-(3-methylbutyl)-2,6-dioxo-8-piperidin-1-ium-1-ylidene-5H-purin-1-yl]acetamide?
The canonical SMILES for 2-[3-methyl-7-(3-methylbutyl)-2,6-dioxo-8-piperidin-1-ium-1-ylidene-5H-purin-1-yl]acetamide is CC(C)CCN1C(=[N+]2CCCCC2)N=C2C1C(=O)N(CC(N)=O)C(=O)N2C.
What is the InChIKey of 2-[3-methyl-7-(3-methylbutyl)-2,6-dioxo-8-piperidin-1-ium-1-ylidene-5H-purin-1-yl]acetamide?
The InChIKey is AURVNVQPTDYQKF-UHFFFAOYSA-O. The full InChI is InChI=1S/C18H28N6O3/c1-12(2)7-10-23-14-15(20-17(23)22-8-5-4-6-9-22)21(3)18(27)24(16(14)26)11-13(19)25/h12,14H,4-11H2,1-3H3,(H-,19,25)/p+1.
What are the key properties of 2-[3-methyl-7-(3-methylbutyl)-2,6-dioxo-8-piperidin-1-ium-1-ylidene-5H-purin-1-yl]acetamide?
2-[3-methyl-7-(3-methylbutyl)-2,6-dioxo-8-piperidin-1-ium-1-ylidene-5H-purin-1-yl]acetamide has a molecular weight of 377.47 g/mol, XLogP of 0.05, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-methyl-7-(3-methylbutyl)-2,6-dioxo-8-piperidin-1-ium-1-ylidene-5H-purin-1-yl]acetamide is sourced from PubChem (CID 78200604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).