1,3-dimethyl-7-[2-oxo-2-[4-(prop-2-ynoxymethyl)piperidin-1-yl]ethyl]-5H-purin-7-ium-2,6-dione

C18H24N5O4+ — CID 75278528

IUPAC1,3-dimethyl-7-[2-oxo-2-[4-(prop-2-ynoxymethyl)piperidin-1-yl]ethyl]-5H-purin-7-ium-2,6-dione
SMILESC#CCOCC1CCN(C(=O)C[N+]2=CN=C3C2C(=O)N(C)C(=O)N3C)CC1
InChIInChI=1S/C18H24N5O4/c1-4-9-27-11-13-5-7-22(8-6-13)14(24)10-23-12-19-16-15(23)17(25)21(3)18(26)20(16)2/h1,12-13,15H,5-11H2,2-3H3/q+1
InChIKeyMOGPFFRZZVKFNP-UHFFFAOYSA-N
MW374.42 g/mol
LogP-0.78
Rot. Bonds5

About 1,3-dimethyl-7-[2-oxo-2-[4-(prop-2-ynoxymethyl)piperidin-1-yl]ethyl]-5H-purin-7-ium-2,6-dione

1,3-dimethyl-7-[2-oxo-2-[4-(prop-2-ynoxymethyl)piperidin-1-yl]ethyl]-5H-purin-7-ium-2,6-dione (PubChem CID 75278528) has the molecular formula C18H24N5O4+ and a molecular weight of 374.42 g/mol. Its IUPAC name is 1,3-dimethyl-7-[2-oxo-2-[4-(prop-2-ynoxymethyl)piperidin-1-yl]ethyl]-5H-purin-7-ium-2,6-dione.

Molecular Properties

Compound Name1,3-dimethyl-7-[2-oxo-2-[4-(prop-2-ynoxymethyl)piperidin-1-yl]ethyl]-5H-purin-7-ium-2,6-dione
PubChem CID75278528
Molecular FormulaC18H24N5O4+
Molecular Weight374.42 g/mol
Exact Mass374.18
IUPAC Name1,3-dimethyl-7-[2-oxo-2-[4-(prop-2-ynoxymethyl)piperidin-1-yl]ethyl]-5H-purin-7-ium-2,6-dione
SMILESC#CCOCC1CCN(C(=O)C[N+]2=CN=C3C2C(=O)N(C)C(=O)N3C)CC1
InChIInChI=1S/C18H24N5O4/c1-4-9-27-11-13-5-7-22(8-6-13)14(24)10-23-12-19-16-15(23)17(25)21(3)18(26)20(16)2/h1,12-13,15H,5-11H2,2-3H3/q+1
InChIKeyMOGPFFRZZVKFNP-UHFFFAOYSA-N
XLogP-0.78
TPSA85.53 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.42
LogP ≤ 5-0.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 1,3-dimethyl-7-[2-oxo-2-[4-(prop-2-ynoxymethyl)piperidin-1-yl]ethyl]-5H-purin-7-ium-2,6-dione with MolForge

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Launch Full Analysis

Related Compounds

3-[4-(prop-2-ynoxymethyl)piperidine-1-carbonyl]-3H-pyridin-6-one
CID 75278515
1-[2-(azepan-1-yl)-2-oxoethyl]-3,7-dimethyl-5H-purin-7-ium-2,6-dione
CID 85456734
7-[3-[(2R,3S)-3-hydroxypiperidin-2-yl]propyl]-1,3-dimethyl-5H-purin-7-ium-2,6-dione
CID 156907868
N-[(Z)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-2-(1,3-dimethyl-2,6-dioxo-5H-purin-7-ium-7-yl)acetamide
CID 137269381
3,7-dimethyl-1-prop-2-ynyl-5H-purin-7-ium-2,6-dione
CID 76845260
[4-(prop-2-ynoxymethyl)cyclohexyl]methyl cyclopropanecarboxylate
CID 54181811
1,3-dimethyl-8-(3-methylanilino)-7-(2-oxo-2-pyrrolidin-1-ylethyl)-5H-purin-7-ium-2,6-dione
CID 78413908
2-chloro-1-[4-(ethoxymethyl)piperidin-1-yl]ethanone
CID 121201391
2-(3,4-dimethoxyphenyl)-1-[3-(prop-2-ynoxymethyl)piperidin-1-yl]ethanone
CID 90505418
N-(2-methoxyethyl)-3-(prop-2-ynoxymethyl)piperidine-1-carboxamide
CID 90505607
2,4-dimethyl-6-[4-(2-oxopropoxy)phenyl]-8,9a-dihydro-7H-purino[7,8-a]imidazol-9-ium-1,3-dione
CID 74824951
1-[4-[4-(ethoxymethyl)piperidine-1-carbonyl]piperidin-1-yl]propan-1-one
CID 131909918

Frequently Asked Questions

What is the IUPAC name of 1,3-dimethyl-7-[2-oxo-2-[4-(prop-2-ynoxymethyl)piperidin-1-yl]ethyl]-5H-purin-7-ium-2,6-dione?
The IUPAC name of 1,3-dimethyl-7-[2-oxo-2-[4-(prop-2-ynoxymethyl)piperidin-1-yl]ethyl]-5H-purin-7-ium-2,6-dione (CID 75278528) is 1,3-dimethyl-7-[2-oxo-2-[4-(prop-2-ynoxymethyl)piperidin-1-yl]ethyl]-5H-purin-7-ium-2,6-dione.
What is the SMILES notation for 1,3-dimethyl-7-[2-oxo-2-[4-(prop-2-ynoxymethyl)piperidin-1-yl]ethyl]-5H-purin-7-ium-2,6-dione?
The canonical SMILES for 1,3-dimethyl-7-[2-oxo-2-[4-(prop-2-ynoxymethyl)piperidin-1-yl]ethyl]-5H-purin-7-ium-2,6-dione is C#CCOCC1CCN(C(=O)C[N+]2=CN=C3C2C(=O)N(C)C(=O)N3C)CC1.
What is the InChIKey of 1,3-dimethyl-7-[2-oxo-2-[4-(prop-2-ynoxymethyl)piperidin-1-yl]ethyl]-5H-purin-7-ium-2,6-dione?
The InChIKey is MOGPFFRZZVKFNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N5O4/c1-4-9-27-11-13-5-7-22(8-6-13)14(24)10-23-12-19-16-15(23)17(25)21(3)18(26)20(16)2/h1,12-13,15H,5-11H2,2-3H3/q+1.
What are the key properties of 1,3-dimethyl-7-[2-oxo-2-[4-(prop-2-ynoxymethyl)piperidin-1-yl]ethyl]-5H-purin-7-ium-2,6-dione?
1,3-dimethyl-7-[2-oxo-2-[4-(prop-2-ynoxymethyl)piperidin-1-yl]ethyl]-5H-purin-7-ium-2,6-dione has a molecular weight of 374.42 g/mol, XLogP of -0.78, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dimethyl-7-[2-oxo-2-[4-(prop-2-ynoxymethyl)piperidin-1-yl]ethyl]-5H-purin-7-ium-2,6-dione is sourced from PubChem (CID 75278528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).