(6-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 2-[(5S,7R)-3-hydroxy-1-adamantyl]acetate

C22H26N2O4 — CID 9126750

IUPAC(6-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 2-[(5S,7R)-3-hydroxy-1-adamantyl]acetate
SMILESCc1cccc2nc(COC(=O)CC34C[C@@H]5C[C@@H](CC(O)(C5)C3)C4)cc(=O)n12
InChIInChI=1S/C22H26N2O4/c1-14-3-2-4-18-23-17(6-19(25)24(14)18)12-28-20(26)11-21-7-15-5-16(8-21)10-22(27,9-15)13-21/h2-4,6,15-16,27H,5,7-13H2,1H3/t15-,16+,21?,22?
InChIKeyOLKMLFOJHSDAPQ-MBWAJUJLSA-N
MW382.46 g/mol
LogP2.77
Rot. Bonds4

About (6-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 2-[(5S,7R)-3-hydroxy-1-adamantyl]acetate

(6-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 2-[(5S,7R)-3-hydroxy-1-adamantyl]acetate (PubChem CID 9126750) has the molecular formula C22H26N2O4 and a molecular weight of 382.46 g/mol. Its IUPAC name is (6-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 2-[(5S,7R)-3-hydroxy-1-adamantyl]acetate.

Molecular Properties

Compound Name(6-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 2-[(5S,7R)-3-hydroxy-1-adamantyl]acetate
PubChem CID9126750
Molecular FormulaC22H26N2O4
Molecular Weight382.46 g/mol
Exact Mass382.19
IUPAC Name(6-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 2-[(5S,7R)-3-hydroxy-1-adamantyl]acetate
SMILESCc1cccc2nc(COC(=O)CC34C[C@@H]5C[C@@H](CC(O)(C5)C3)C4)cc(=O)n12
InChIInChI=1S/C22H26N2O4/c1-14-3-2-4-18-23-17(6-19(25)24(14)18)12-28-20(26)11-21-7-15-5-16(8-21)10-22(27,9-15)13-21/h2-4,6,15-16,27H,5,7-13H2,1H3/t15-,16+,21?,22?
InChIKeyOLKMLFOJHSDAPQ-MBWAJUJLSA-N
XLogP2.77
TPSA80.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.46
LogP ≤ 52.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (6-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 2-[(5S,7R)-3-hydroxy-1-adamantyl]acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (6-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 2-[(5S,7R)-3-hydroxy-1-adamantyl]acetate?
The IUPAC name of (6-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 2-[(5S,7R)-3-hydroxy-1-adamantyl]acetate (CID 9126750) is (6-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 2-[(5S,7R)-3-hydroxy-1-adamantyl]acetate.
What is the SMILES notation for (6-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 2-[(5S,7R)-3-hydroxy-1-adamantyl]acetate?
The canonical SMILES for (6-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 2-[(5S,7R)-3-hydroxy-1-adamantyl]acetate is Cc1cccc2nc(COC(=O)CC34C[C@@H]5C[C@@H](CC(O)(C5)C3)C4)cc(=O)n12.
What is the InChIKey of (6-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 2-[(5S,7R)-3-hydroxy-1-adamantyl]acetate?
The InChIKey is OLKMLFOJHSDAPQ-MBWAJUJLSA-N. The full InChI is InChI=1S/C22H26N2O4/c1-14-3-2-4-18-23-17(6-19(25)24(14)18)12-28-20(26)11-21-7-15-5-16(8-21)10-22(27,9-15)13-21/h2-4,6,15-16,27H,5,7-13H2,1H3/t15-,16+,21?,22?.
What are the key properties of (6-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 2-[(5S,7R)-3-hydroxy-1-adamantyl]acetate?
(6-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 2-[(5S,7R)-3-hydroxy-1-adamantyl]acetate has a molecular weight of 382.46 g/mol, XLogP of 2.77, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (6-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 2-[(5S,7R)-3-hydroxy-1-adamantyl]acetate is sourced from PubChem (CID 9126750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).