6-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-3-(6-methoxypyrimidin-4-yl)-3,6-diazabicyclo[3.2.2]nonan-7-one

C18H23N5O3 — CID 78082370

IUPAC6-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-3-(6-methoxypyrimidin-4-yl)-3,6-diazabicyclo[3.2.2]nonan-7-one
SMILESCOc1cc(N2CC3CCC(C2)N(Cc2c(C)noc2C)C3=O)ncn1
InChIInChI=1S/C18H23N5O3/c1-11-15(12(2)26-21-11)9-23-14-5-4-13(18(23)24)7-22(8-14)16-6-17(25-3)20-10-19-16/h6,10,13-14H,4-5,7-9H2,1-3H3
InChIKeyKPTWXPIYNHLAJZ-UHFFFAOYSA-N
MW357.41 g/mol
LogP1.72
Rot. Bonds4

About 6-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-3-(6-methoxypyrimidin-4-yl)-3,6-diazabicyclo[3.2.2]nonan-7-one

6-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-3-(6-methoxypyrimidin-4-yl)-3,6-diazabicyclo[3.2.2]nonan-7-one (PubChem CID 78082370) has the molecular formula C18H23N5O3 and a molecular weight of 357.41 g/mol. Its IUPAC name is 6-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-3-(6-methoxypyrimidin-4-yl)-3,6-diazabicyclo[3.2.2]nonan-7-one.

Molecular Properties

Compound Name6-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-3-(6-methoxypyrimidin-4-yl)-3,6-diazabicyclo[3.2.2]nonan-7-one
PubChem CID78082370
Molecular FormulaC18H23N5O3
Molecular Weight357.41 g/mol
Exact Mass357.18
IUPAC Name6-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-3-(6-methoxypyrimidin-4-yl)-3,6-diazabicyclo[3.2.2]nonan-7-one
SMILESCOc1cc(N2CC3CCC(C2)N(Cc2c(C)noc2C)C3=O)ncn1
InChIInChI=1S/C18H23N5O3/c1-11-15(12(2)26-21-11)9-23-14-5-4-13(18(23)24)7-22(8-14)16-6-17(25-3)20-10-19-16/h6,10,13-14H,4-5,7-9H2,1-3H3
InChIKeyKPTWXPIYNHLAJZ-UHFFFAOYSA-N
XLogP1.72
TPSA84.59 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.41
LogP ≤ 51.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 6-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-3-(6-methoxypyrimidin-4-yl)-3,6-diazabicyclo[3.2.2]nonan-7-one?
The IUPAC name of 6-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-3-(6-methoxypyrimidin-4-yl)-3,6-diazabicyclo[3.2.2]nonan-7-one (CID 78082370) is 6-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-3-(6-methoxypyrimidin-4-yl)-3,6-diazabicyclo[3.2.2]nonan-7-one.
What is the SMILES notation for 6-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-3-(6-methoxypyrimidin-4-yl)-3,6-diazabicyclo[3.2.2]nonan-7-one?
The canonical SMILES for 6-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-3-(6-methoxypyrimidin-4-yl)-3,6-diazabicyclo[3.2.2]nonan-7-one is COc1cc(N2CC3CCC(C2)N(Cc2c(C)noc2C)C3=O)ncn1.
What is the InChIKey of 6-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-3-(6-methoxypyrimidin-4-yl)-3,6-diazabicyclo[3.2.2]nonan-7-one?
The InChIKey is KPTWXPIYNHLAJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N5O3/c1-11-15(12(2)26-21-11)9-23-14-5-4-13(18(23)24)7-22(8-14)16-6-17(25-3)20-10-19-16/h6,10,13-14H,4-5,7-9H2,1-3H3.
What are the key properties of 6-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-3-(6-methoxypyrimidin-4-yl)-3,6-diazabicyclo[3.2.2]nonan-7-one?
6-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-3-(6-methoxypyrimidin-4-yl)-3,6-diazabicyclo[3.2.2]nonan-7-one has a molecular weight of 357.41 g/mol, XLogP of 1.72, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-3-(6-methoxypyrimidin-4-yl)-3,6-diazabicyclo[3.2.2]nonan-7-one is sourced from PubChem (CID 78082370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).