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

C18H29N6O3+ — CID 78379256

IUPAC1-(1,3-dimethyl-2,6-dioxo-7-pentyl-5H-purin-8-ylidene)piperidin-1-ium-4-carboxamide
SMILESCCCCCN1C(=[N+]2CCC(C(N)=O)CC2)N=C2C1C(=O)N(C)C(=O)N2C
InChIInChI=1S/C18H28N6O3/c1-4-5-6-9-24-13-15(21(2)18(27)22(3)16(13)26)20-17(24)23-10-7-12(8-11-23)14(19)25/h12-13H,4-11H2,1-3H3,(H-,19,25)/p+1
InChIKeyJWISEOLUWBHJHQ-UHFFFAOYSA-O
MW377.47 g/mol
LogP0.05
Rot. Bonds5

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

1-(1,3-dimethyl-2,6-dioxo-7-pentyl-5H-purin-8-ylidene)piperidin-1-ium-4-carboxamide (PubChem CID 78379256) has the molecular formula C18H29N6O3+ and a molecular weight of 377.47 g/mol. Its IUPAC name is 1-(1,3-dimethyl-2,6-dioxo-7-pentyl-5H-purin-8-ylidene)piperidin-1-ium-4-carboxamide.

Molecular Properties

Compound Name1-(1,3-dimethyl-2,6-dioxo-7-pentyl-5H-purin-8-ylidene)piperidin-1-ium-4-carboxamide
PubChem CID78379256
Molecular FormulaC18H29N6O3+
Molecular Weight377.47 g/mol
Exact Mass377.23
IUPAC Name1-(1,3-dimethyl-2,6-dioxo-7-pentyl-5H-purin-8-ylidene)piperidin-1-ium-4-carboxamide
SMILESCCCCCN1C(=[N+]2CCC(C(N)=O)CC2)N=C2C1C(=O)N(C)C(=O)N2C
InChIInChI=1S/C18H28N6O3/c1-4-5-6-9-24-13-15(21(2)18(27)22(3)16(13)26)20-17(24)23-10-7-12(8-11-23)14(19)25/h12-13H,4-11H2,1-3H3,(H-,19,25)/p+1
InChIKeyJWISEOLUWBHJHQ-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': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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

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Related Compounds

1-(7-hexyl-1,3-dimethyl-2,6-dioxo-5H-purin-8-ylidene)piperidin-1-ium-4-carboxamide
CID 78202146
1,3-dimethyl-8-(4-methylpiperidin-1-ium-1-ylidene)-7-(2-pyrimidin-2-ylsulfanylethyl)-5H-purine-2,6-dione
CID 78343082
ethyl 4-[1,3-dimethyl-2,6-dioxo-7-(2-pyrimidin-2-ylsulfanylethyl)-5H-purin-8-ylidene]piperazin-4-ium-1-carboxylate
CID 78356655
8-(4-ethylpiperazin-1-ium-1-ylidene)-1,3-dimethyl-7-phenacyl-5H-purine-2,6-dione
CID 78305013
7-[(2-chlorophenyl)methyl]-1,3-dimethyl-8-pyrrolidin-1-ium-1-ylidene-5H-purine-2,6-dione
CID 78212656
2-[8-(2,6-dimethylmorpholin-4-ium-4-ylidene)-1,3-dimethyl-2,6-dioxo-5H-purin-7-yl]acetic acid
CID 74415430
7-(2-hydroxy-2-phenylethyl)-1,3-dimethyl-8-piperidin-1-ium-1-ylidene-5H-purine-2,6-dione
CID 74609694
1,3-dimethyl-7-(3-oxobutan-2-yl)-8-piperidin-1-ium-1-ylidene-5H-purine-2,6-dione
CID 78206274
7-[2-hydroxy-3-(4-methoxyphenoxy)propyl]-1,3-dimethyl-8-piperidin-1-ium-1-ylidene-5H-purine-2,6-dione
CID 78212709
8-(azepan-1-ium-1-ylidene)-7-[2-hydroxy-3-(4-methoxyphenoxy)propyl]-1,3-dimethyl-5H-purine-2,6-dione
CID 78212711
1,3-dimethyl-5-pentyl-1,3-diazinane-2,4,6-trione
CID 67314603
1-hexyl-3,7,9-trimethyl-4,5a-dihydropurino[8,7-c][1,2,4]triazin-5-ium-6,8-dione
CID 167999674

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-dimethyl-2,6-dioxo-7-pentyl-5H-purin-8-ylidene)piperidin-1-ium-4-carboxamide?
The IUPAC name of 1-(1,3-dimethyl-2,6-dioxo-7-pentyl-5H-purin-8-ylidene)piperidin-1-ium-4-carboxamide (CID 78379256) is 1-(1,3-dimethyl-2,6-dioxo-7-pentyl-5H-purin-8-ylidene)piperidin-1-ium-4-carboxamide.
What is the SMILES notation for 1-(1,3-dimethyl-2,6-dioxo-7-pentyl-5H-purin-8-ylidene)piperidin-1-ium-4-carboxamide?
The canonical SMILES for 1-(1,3-dimethyl-2,6-dioxo-7-pentyl-5H-purin-8-ylidene)piperidin-1-ium-4-carboxamide is CCCCCN1C(=[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-pentyl-5H-purin-8-ylidene)piperidin-1-ium-4-carboxamide?
The InChIKey is JWISEOLUWBHJHQ-UHFFFAOYSA-O. The full InChI is InChI=1S/C18H28N6O3/c1-4-5-6-9-24-13-15(21(2)18(27)22(3)16(13)26)20-17(24)23-10-7-12(8-11-23)14(19)25/h12-13H,4-11H2,1-3H3,(H-,19,25)/p+1.
What are the key properties of 1-(1,3-dimethyl-2,6-dioxo-7-pentyl-5H-purin-8-ylidene)piperidin-1-ium-4-carboxamide?
1-(1,3-dimethyl-2,6-dioxo-7-pentyl-5H-purin-8-ylidene)piperidin-1-ium-4-carboxamide 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 1-(1,3-dimethyl-2,6-dioxo-7-pentyl-5H-purin-8-ylidene)piperidin-1-ium-4-carboxamide is sourced from PubChem (CID 78379256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).