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

C16H25N6O3+ — CID 78204399

IUPAC1-(1,3-dimethyl-2,6-dioxo-7-propyl-5H-purin-8-ylidene)piperidin-1-ium-4-carboxamide
SMILESCCCN1C(=[N+]2CCC(C(N)=O)CC2)N=C2C1C(=O)N(C)C(=O)N2C
InChIInChI=1S/C16H24N6O3/c1-4-7-22-11-13(19(2)16(25)20(3)14(11)24)18-15(22)21-8-5-10(6-9-21)12(17)23/h10-11H,4-9H2,1-3H3,(H-,17,23)/p+1
InChIKeyLSROAKQLHKJHET-UHFFFAOYSA-O
MW349.42 g/mol
LogP-0.73
Rot. Bonds3

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

1-(1,3-dimethyl-2,6-dioxo-7-propyl-5H-purin-8-ylidene)piperidin-1-ium-4-carboxamide (PubChem CID 78204399) has the molecular formula C16H25N6O3+ and a molecular weight of 349.42 g/mol. Its IUPAC name is 1-(1,3-dimethyl-2,6-dioxo-7-propyl-5H-purin-8-ylidene)piperidin-1-ium-4-carboxamide.

Molecular Properties

Compound Name1-(1,3-dimethyl-2,6-dioxo-7-propyl-5H-purin-8-ylidene)piperidin-1-ium-4-carboxamide
PubChem CID78204399
Molecular FormulaC16H25N6O3+
Molecular Weight349.42 g/mol
Exact Mass349.20
IUPAC Name1-(1,3-dimethyl-2,6-dioxo-7-propyl-5H-purin-8-ylidene)piperidin-1-ium-4-carboxamide
SMILESCCCN1C(=[N+]2CCC(C(N)=O)CC2)N=C2C1C(=O)N(C)C(=O)N2C
InChIInChI=1S/C16H24N6O3/c1-4-7-22-11-13(19(2)16(25)20(3)14(11)24)18-15(22)21-8-5-10(6-9-21)12(17)23/h10-11H,4-9H2,1-3H3,(H-,17,23)/p+1
InChIKeyLSROAKQLHKJHET-UHFFFAOYSA-O
XLogP-0.73
TPSA102.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.42
LogP ≤ 5-0.73
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-2,6-dioxo-7-propyl-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-2,6-dioxo-7-propyl-5H-purin-8-ylidene)piperidin-1-ium-4-carboxamide?
The IUPAC name of 1-(1,3-dimethyl-2,6-dioxo-7-propyl-5H-purin-8-ylidene)piperidin-1-ium-4-carboxamide (CID 78204399) is 1-(1,3-dimethyl-2,6-dioxo-7-propyl-5H-purin-8-ylidene)piperidin-1-ium-4-carboxamide.
What is the SMILES notation for 1-(1,3-dimethyl-2,6-dioxo-7-propyl-5H-purin-8-ylidene)piperidin-1-ium-4-carboxamide?
The canonical SMILES for 1-(1,3-dimethyl-2,6-dioxo-7-propyl-5H-purin-8-ylidene)piperidin-1-ium-4-carboxamide is CCCN1C(=[N+]2CCC(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-propyl-5H-purin-8-ylidene)piperidin-1-ium-4-carboxamide?
The InChIKey is LSROAKQLHKJHET-UHFFFAOYSA-O. The full InChI is InChI=1S/C16H24N6O3/c1-4-7-22-11-13(19(2)16(25)20(3)14(11)24)18-15(22)21-8-5-10(6-9-21)12(17)23/h10-11H,4-9H2,1-3H3,(H-,17,23)/p+1.
What are the key properties of 1-(1,3-dimethyl-2,6-dioxo-7-propyl-5H-purin-8-ylidene)piperidin-1-ium-4-carboxamide?
1-(1,3-dimethyl-2,6-dioxo-7-propyl-5H-purin-8-ylidene)piperidin-1-ium-4-carboxamide has a molecular weight of 349.42 g/mol, XLogP of -0.73, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-dimethyl-2,6-dioxo-7-propyl-5H-purin-8-ylidene)piperidin-1-ium-4-carboxamide is sourced from PubChem (CID 78204399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).