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

C21H24N2O4 — CID 7681283

IUPAC(7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl (5S,7R)-3-hydroxyadamantane-1-carboxylate
SMILESCc1ccc2nc(COC(=O)C34C[C@@H]5C[C@@H](CC(O)(C5)C3)C4)cc(=O)n2c1
InChIInChI=1S/C21H24N2O4/c1-13-2-3-17-22-16(5-18(24)23(17)10-13)11-27-19(25)20-6-14-4-15(7-20)9-21(26,8-14)12-20/h2-3,5,10,14-15,26H,4,6-9,11-12H2,1H3/t14-,15+,20?,21?
InChIKeyVDRAZPSJSFPNGH-XFKLWTPLSA-N
MW368.43 g/mol
LogP2.38
Rot. Bonds3

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

(7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl (5S,7R)-3-hydroxyadamantane-1-carboxylate (PubChem CID 7681283) has the molecular formula C21H24N2O4 and a molecular weight of 368.43 g/mol. Its IUPAC name is (7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl (5S,7R)-3-hydroxyadamantane-1-carboxylate.

Molecular Properties

Compound Name(7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl (5S,7R)-3-hydroxyadamantane-1-carboxylate
PubChem CID7681283
Molecular FormulaC21H24N2O4
Molecular Weight368.43 g/mol
Exact Mass368.17
IUPAC Name(7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl (5S,7R)-3-hydroxyadamantane-1-carboxylate
SMILESCc1ccc2nc(COC(=O)C34C[C@@H]5C[C@@H](CC(O)(C5)C3)C4)cc(=O)n2c1
InChIInChI=1S/C21H24N2O4/c1-13-2-3-17-22-16(5-18(24)23(17)10-13)11-27-19(25)20-6-14-4-15(7-20)9-21(26,8-14)12-20/h2-3,5,10,14-15,26H,4,6-9,11-12H2,1H3/t14-,15+,20?,21?
InChIKeyVDRAZPSJSFPNGH-XFKLWTPLSA-N
XLogP2.38
TPSA80.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.43
LogP ≤ 52.38
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-hydroxyadamantane-1-carboxylate?
The IUPAC name of (7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl (5S,7R)-3-hydroxyadamantane-1-carboxylate (CID 7681283) is (7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl (5S,7R)-3-hydroxyadamantane-1-carboxylate.
What is the SMILES notation for (7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl (5S,7R)-3-hydroxyadamantane-1-carboxylate?
The canonical SMILES for (7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl (5S,7R)-3-hydroxyadamantane-1-carboxylate is Cc1ccc2nc(COC(=O)C34C[C@@H]5C[C@@H](CC(O)(C5)C3)C4)cc(=O)n2c1.
What is the InChIKey of (7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl (5S,7R)-3-hydroxyadamantane-1-carboxylate?
The InChIKey is VDRAZPSJSFPNGH-XFKLWTPLSA-N. The full InChI is InChI=1S/C21H24N2O4/c1-13-2-3-17-22-16(5-18(24)23(17)10-13)11-27-19(25)20-6-14-4-15(7-20)9-21(26,8-14)12-20/h2-3,5,10,14-15,26H,4,6-9,11-12H2,1H3/t14-,15+,20?,21?.
What are the key properties of (7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl (5S,7R)-3-hydroxyadamantane-1-carboxylate?
(7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl (5S,7R)-3-hydroxyadamantane-1-carboxylate has a molecular weight of 368.43 g/mol, XLogP of 2.38, 3 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-hydroxyadamantane-1-carboxylate is sourced from PubChem (CID 7681283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).