(7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl (5S,7R)-3-acetamidoadamantane-1-carboxylate

C23H27N3O4 — CID 9105686

IUPAC(7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl (5S,7R)-3-acetamidoadamantane-1-carboxylate
SMILESCC(=O)NC12C[C@H]3C[C@@H](C1)CC(C(=O)OCc1cc(=O)n4cc(C)ccc4n1)(C3)C2
InChIInChI=1S/C23H27N3O4/c1-14-3-4-19-24-18(6-20(28)26(19)11-14)12-30-21(29)22-7-16-5-17(8-22)10-23(9-16,13-22)25-15(2)27/h3-4,6,11,16-17H,5,7-10,12-13H2,1-2H3,(H,25,27)/t16-,17+,22?,23?
InChIKeyWXNYEQPGTBOCJW-WDXRGRCHSA-N
MW409.49 g/mol
LogP2.52
Rot. Bonds4

About (7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl (5S,7R)-3-acetamidoadamantane-1-carboxylate

(7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl (5S,7R)-3-acetamidoadamantane-1-carboxylate (PubChem CID 9105686) has the molecular formula C23H27N3O4 and a molecular weight of 409.49 g/mol. Its IUPAC name is (7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl (5S,7R)-3-acetamidoadamantane-1-carboxylate.

Molecular Properties

Compound Name(7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl (5S,7R)-3-acetamidoadamantane-1-carboxylate
PubChem CID9105686
Molecular FormulaC23H27N3O4
Molecular Weight409.49 g/mol
Exact Mass409.20
IUPAC Name(7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl (5S,7R)-3-acetamidoadamantane-1-carboxylate
SMILESCC(=O)NC12C[C@H]3C[C@@H](C1)CC(C(=O)OCc1cc(=O)n4cc(C)ccc4n1)(C3)C2
InChIInChI=1S/C23H27N3O4/c1-14-3-4-19-24-18(6-20(28)26(19)11-14)12-30-21(29)22-7-16-5-17(8-22)10-23(9-16,13-22)25-15(2)27/h3-4,6,11,16-17H,5,7-10,12-13H2,1-2H3,(H,25,27)/t16-,17+,22?,23?
InChIKeyWXNYEQPGTBOCJW-WDXRGRCHSA-N
XLogP2.52
TPSA89.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.49
LogP ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl (5S,7R)-3-acetamidoadamantane-1-carboxylate?
The IUPAC name of (7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl (5S,7R)-3-acetamidoadamantane-1-carboxylate (CID 9105686) is (7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl (5S,7R)-3-acetamidoadamantane-1-carboxylate.
What is the SMILES notation for (7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl (5S,7R)-3-acetamidoadamantane-1-carboxylate?
The canonical SMILES for (7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl (5S,7R)-3-acetamidoadamantane-1-carboxylate is CC(=O)NC12C[C@H]3C[C@@H](C1)CC(C(=O)OCc1cc(=O)n4cc(C)ccc4n1)(C3)C2.
What is the InChIKey of (7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl (5S,7R)-3-acetamidoadamantane-1-carboxylate?
The InChIKey is WXNYEQPGTBOCJW-WDXRGRCHSA-N. The full InChI is InChI=1S/C23H27N3O4/c1-14-3-4-19-24-18(6-20(28)26(19)11-14)12-30-21(29)22-7-16-5-17(8-22)10-23(9-16,13-22)25-15(2)27/h3-4,6,11,16-17H,5,7-10,12-13H2,1-2H3,(H,25,27)/t16-,17+,22?,23?.
What are the key properties of (7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl (5S,7R)-3-acetamidoadamantane-1-carboxylate?
(7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl (5S,7R)-3-acetamidoadamantane-1-carboxylate has a molecular weight of 409.49 g/mol, XLogP of 2.52, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl (5S,7R)-3-acetamidoadamantane-1-carboxylate is sourced from PubChem (CID 9105686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).