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'}

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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).