1-[1,3-dimethyl-7-(3-methylbutyl)-2,6-dioxo-5H-purin-8-ylidene]piperidin-1-ium-4-carboxamide

C18H29N6O3+ — CID 78349613

IUPAC1-[1,3-dimethyl-7-(3-methylbutyl)-2,6-dioxo-5H-purin-8-ylidene]piperidin-1-ium-4-carboxamide
SMILESCC(C)CCN1C(=[N+]2CCC(C(N)=O)CC2)N=C2C1C(=O)N(C)C(=O)N2C
InChIInChI=1S/C18H28N6O3/c1-11(2)5-10-24-13-15(21(3)18(27)22(4)16(13)26)20-17(24)23-8-6-12(7-9-23)14(19)25/h11-13H,5-10H2,1-4H3,(H-,19,25)/p+1
InChIKeyJZBUFBITDPEUCR-UHFFFAOYSA-O
MW377.47 g/mol
LogP-0.10
Rot. Bonds4

About 1-[1,3-dimethyl-7-(3-methylbutyl)-2,6-dioxo-5H-purin-8-ylidene]piperidin-1-ium-4-carboxamide

1-[1,3-dimethyl-7-(3-methylbutyl)-2,6-dioxo-5H-purin-8-ylidene]piperidin-1-ium-4-carboxamide (PubChem CID 78349613) has the molecular formula C18H29N6O3+ and a molecular weight of 377.47 g/mol. Its IUPAC name is 1-[1,3-dimethyl-7-(3-methylbutyl)-2,6-dioxo-5H-purin-8-ylidene]piperidin-1-ium-4-carboxamide.

Molecular Properties

Compound Name1-[1,3-dimethyl-7-(3-methylbutyl)-2,6-dioxo-5H-purin-8-ylidene]piperidin-1-ium-4-carboxamide
PubChem CID78349613
Molecular FormulaC18H29N6O3+
Molecular Weight377.47 g/mol
Exact Mass377.23
IUPAC Name1-[1,3-dimethyl-7-(3-methylbutyl)-2,6-dioxo-5H-purin-8-ylidene]piperidin-1-ium-4-carboxamide
SMILESCC(C)CCN1C(=[N+]2CCC(C(N)=O)CC2)N=C2C1C(=O)N(C)C(=O)N2C
InChIInChI=1S/C18H28N6O3/c1-11(2)5-10-24-13-15(21(3)18(27)22(4)16(13)26)20-17(24)23-8-6-12(7-9-23)14(19)25/h11-13H,5-10H2,1-4H3,(H-,19,25)/p+1
InChIKeyJZBUFBITDPEUCR-UHFFFAOYSA-O
XLogP-0.10
TPSA102.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.47
LogP ≤ 5-0.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 1-[1,3-dimethyl-7-(3-methylbutyl)-2,6-dioxo-5H-purin-8-ylidene]piperidin-1-ium-4-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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
4-ethyl-3-{2-[4-(4-ethyl-1-methyl-5-oxo-4,5-dihydro-1H-1,2,4-triazol-3-yl)piperidin-1-yl]-2-oxoethyl}piperazin-2-one
CID 56706067
8-[[4-(Cyclopropanecarbonyl)piperazin-1-yl]methyl]-1,3,7-trimethyl-4,5-dihydropurine-2,6-dione
CID 145089580
2-Butyl-8-(piperidine-1-carbonyl)-3-propan-2-yl-1,3,8-triazaspiro[4.5]dec-1-en-4-one
CID 170592075
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
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-(1-Acetylpiperidin-4-yl)-2-(diethylamino)-1,3,8-triazaspiro[4.5]dec-1-en-4-one
CID 46990243

Frequently Asked Questions

What is the IUPAC name of 1-[1,3-dimethyl-7-(3-methylbutyl)-2,6-dioxo-5H-purin-8-ylidene]piperidin-1-ium-4-carboxamide?
The IUPAC name of 1-[1,3-dimethyl-7-(3-methylbutyl)-2,6-dioxo-5H-purin-8-ylidene]piperidin-1-ium-4-carboxamide (CID 78349613) is 1-[1,3-dimethyl-7-(3-methylbutyl)-2,6-dioxo-5H-purin-8-ylidene]piperidin-1-ium-4-carboxamide.
What is the SMILES notation for 1-[1,3-dimethyl-7-(3-methylbutyl)-2,6-dioxo-5H-purin-8-ylidene]piperidin-1-ium-4-carboxamide?
The canonical SMILES for 1-[1,3-dimethyl-7-(3-methylbutyl)-2,6-dioxo-5H-purin-8-ylidene]piperidin-1-ium-4-carboxamide is CC(C)CCN1C(=[N+]2CCC(C(N)=O)CC2)N=C2C1C(=O)N(C)C(=O)N2C.
What is the InChIKey of 1-[1,3-dimethyl-7-(3-methylbutyl)-2,6-dioxo-5H-purin-8-ylidene]piperidin-1-ium-4-carboxamide?
The InChIKey is JZBUFBITDPEUCR-UHFFFAOYSA-O. The full InChI is InChI=1S/C18H28N6O3/c1-11(2)5-10-24-13-15(21(3)18(27)22(4)16(13)26)20-17(24)23-8-6-12(7-9-23)14(19)25/h11-13H,5-10H2,1-4H3,(H-,19,25)/p+1.
What are the key properties of 1-[1,3-dimethyl-7-(3-methylbutyl)-2,6-dioxo-5H-purin-8-ylidene]piperidin-1-ium-4-carboxamide?
1-[1,3-dimethyl-7-(3-methylbutyl)-2,6-dioxo-5H-purin-8-ylidene]piperidin-1-ium-4-carboxamide has a molecular weight of 377.47 g/mol, XLogP of -0.10, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1,3-dimethyl-7-(3-methylbutyl)-2,6-dioxo-5H-purin-8-ylidene]piperidin-1-ium-4-carboxamide is sourced from PubChem (CID 78349613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).