1-[4-hydroxy-4-(5-methyl-2-pyridinyl)piperidin-1-yl]-2-pyridin-3-ylethane-1,2-dione

C18H19N3O3 — CID 56743430

IUPAC1-[4-hydroxy-4-(5-methyl-2-pyridinyl)piperidin-1-yl]-2-pyridin-3-ylethane-1,2-dione
SMILESCc1ccc(C2(O)CCN(C(=O)C(=O)c3cccnc3)CC2)nc1
InChIInChI=1S/C18H19N3O3/c1-13-4-5-15(20-11-13)18(24)6-9-21(10-7-18)17(23)16(22)14-3-2-8-19-12-14/h2-5,8,11-12,24H,6-7,9-10H2,1H3
InChIKeyITWNVUWYNAJUGA-UHFFFAOYSA-N
MW325.37 g/mol
LogP1.48
Rot. Bonds3

About 1-[4-hydroxy-4-(5-methyl-2-pyridinyl)piperidin-1-yl]-2-pyridin-3-ylethane-1,2-dione

1-[4-hydroxy-4-(5-methyl-2-pyridinyl)piperidin-1-yl]-2-pyridin-3-ylethane-1,2-dione (PubChem CID 56743430) has the molecular formula C18H19N3O3 and a molecular weight of 325.37 g/mol. Its IUPAC name is 1-[4-hydroxy-4-(5-methyl-2-pyridinyl)piperidin-1-yl]-2-pyridin-3-ylethane-1,2-dione.

Molecular Properties

Compound Name1-[4-hydroxy-4-(5-methyl-2-pyridinyl)piperidin-1-yl]-2-pyridin-3-ylethane-1,2-dione
PubChem CID56743430
Molecular FormulaC18H19N3O3
Molecular Weight325.37 g/mol
Exact Mass325.14
IUPAC Name1-[4-hydroxy-4-(5-methyl-2-pyridinyl)piperidin-1-yl]-2-pyridin-3-ylethane-1,2-dione
SMILESCc1ccc(C2(O)CCN(C(=O)C(=O)c3cccnc3)CC2)nc1
InChIInChI=1S/C18H19N3O3/c1-13-4-5-15(20-11-13)18(24)6-9-21(10-7-18)17(23)16(22)14-3-2-8-19-12-14/h2-5,8,11-12,24H,6-7,9-10H2,1H3
InChIKeyITWNVUWYNAJUGA-UHFFFAOYSA-N
XLogP1.48
TPSA83.39 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.37
LogP ≤ 51.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[4-hydroxy-4-(5-methyl-2-pyridinyl)piperidin-1-yl]-2-pyridin-3-ylethane-1,2-dione?
The IUPAC name of 1-[4-hydroxy-4-(5-methyl-2-pyridinyl)piperidin-1-yl]-2-pyridin-3-ylethane-1,2-dione (CID 56743430) is 1-[4-hydroxy-4-(5-methyl-2-pyridinyl)piperidin-1-yl]-2-pyridin-3-ylethane-1,2-dione.
What is the SMILES notation for 1-[4-hydroxy-4-(5-methyl-2-pyridinyl)piperidin-1-yl]-2-pyridin-3-ylethane-1,2-dione?
The canonical SMILES for 1-[4-hydroxy-4-(5-methyl-2-pyridinyl)piperidin-1-yl]-2-pyridin-3-ylethane-1,2-dione is Cc1ccc(C2(O)CCN(C(=O)C(=O)c3cccnc3)CC2)nc1.
What is the InChIKey of 1-[4-hydroxy-4-(5-methyl-2-pyridinyl)piperidin-1-yl]-2-pyridin-3-ylethane-1,2-dione?
The InChIKey is ITWNVUWYNAJUGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N3O3/c1-13-4-5-15(20-11-13)18(24)6-9-21(10-7-18)17(23)16(22)14-3-2-8-19-12-14/h2-5,8,11-12,24H,6-7,9-10H2,1H3.
What are the key properties of 1-[4-hydroxy-4-(5-methyl-2-pyridinyl)piperidin-1-yl]-2-pyridin-3-ylethane-1,2-dione?
1-[4-hydroxy-4-(5-methyl-2-pyridinyl)piperidin-1-yl]-2-pyridin-3-ylethane-1,2-dione has a molecular weight of 325.37 g/mol, XLogP of 1.48, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-hydroxy-4-(5-methyl-2-pyridinyl)piperidin-1-yl]-2-pyridin-3-ylethane-1,2-dione is sourced from PubChem (CID 56743430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).