methyl 8-methyl-3-(4-pyrimidin-5-ylphenyl)-8-azabicyclo[3.2.1]octane-2-carboxylate

C20H23N3O2 — CID 10131913

IUPACmethyl 8-methyl-3-(4-pyrimidin-5-ylphenyl)-8-azabicyclo[3.2.1]octane-2-carboxylate
SMILESCOC(=O)C1C(c2ccc(-c3cncnc3)cc2)CC2CCC1N2C
InChIInChI=1S/C20H23N3O2/c1-23-16-7-8-18(23)19(20(24)25-2)17(9-16)14-5-3-13(4-6-14)15-10-21-12-22-11-15/h3-6,10-12,16-19H,7-9H2,1-2H3
InChIKeyRASOLZJESXTKBV-UHFFFAOYSA-N
MW337.42 g/mol
LogP2.88
Rot. Bonds3

About methyl 8-methyl-3-(4-pyrimidin-5-ylphenyl)-8-azabicyclo[3.2.1]octane-2-carboxylate

methyl 8-methyl-3-(4-pyrimidin-5-ylphenyl)-8-azabicyclo[3.2.1]octane-2-carboxylate (PubChem CID 10131913) has the molecular formula C20H23N3O2 and a molecular weight of 337.42 g/mol. Its IUPAC name is methyl 8-methyl-3-(4-pyrimidin-5-ylphenyl)-8-azabicyclo[3.2.1]octane-2-carboxylate.

Molecular Properties

Compound Namemethyl 8-methyl-3-(4-pyrimidin-5-ylphenyl)-8-azabicyclo[3.2.1]octane-2-carboxylate
PubChem CID10131913
Molecular FormulaC20H23N3O2
Molecular Weight337.42 g/mol
Exact Mass337.18
IUPAC Namemethyl 8-methyl-3-(4-pyrimidin-5-ylphenyl)-8-azabicyclo[3.2.1]octane-2-carboxylate
SMILESCOC(=O)C1C(c2ccc(-c3cncnc3)cc2)CC2CCC1N2C
InChIInChI=1S/C20H23N3O2/c1-23-16-7-8-18(23)19(20(24)25-2)17(9-16)14-5-3-13(4-6-14)15-10-21-12-22-11-15/h3-6,10-12,16-19H,7-9H2,1-2H3
InChIKeyRASOLZJESXTKBV-UHFFFAOYSA-N
XLogP2.88
TPSA55.32 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.42
LogP ≤ 52.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 8-methyl-3-(4-pyrimidin-5-ylphenyl)-8-azabicyclo[3.2.1]octane-2-carboxylate?
The IUPAC name of methyl 8-methyl-3-(4-pyrimidin-5-ylphenyl)-8-azabicyclo[3.2.1]octane-2-carboxylate (CID 10131913) is methyl 8-methyl-3-(4-pyrimidin-5-ylphenyl)-8-azabicyclo[3.2.1]octane-2-carboxylate.
What is the SMILES notation for methyl 8-methyl-3-(4-pyrimidin-5-ylphenyl)-8-azabicyclo[3.2.1]octane-2-carboxylate?
The canonical SMILES for methyl 8-methyl-3-(4-pyrimidin-5-ylphenyl)-8-azabicyclo[3.2.1]octane-2-carboxylate is COC(=O)C1C(c2ccc(-c3cncnc3)cc2)CC2CCC1N2C.
What is the InChIKey of methyl 8-methyl-3-(4-pyrimidin-5-ylphenyl)-8-azabicyclo[3.2.1]octane-2-carboxylate?
The InChIKey is RASOLZJESXTKBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N3O2/c1-23-16-7-8-18(23)19(20(24)25-2)17(9-16)14-5-3-13(4-6-14)15-10-21-12-22-11-15/h3-6,10-12,16-19H,7-9H2,1-2H3.
What are the key properties of methyl 8-methyl-3-(4-pyrimidin-5-ylphenyl)-8-azabicyclo[3.2.1]octane-2-carboxylate?
methyl 8-methyl-3-(4-pyrimidin-5-ylphenyl)-8-azabicyclo[3.2.1]octane-2-carboxylate has a molecular weight of 337.42 g/mol, XLogP of 2.88, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 8-methyl-3-(4-pyrimidin-5-ylphenyl)-8-azabicyclo[3.2.1]octane-2-carboxylate is sourced from PubChem (CID 10131913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).