(1R,5S)-3-(2-ethyl-[1,3]oxazolo[5,4-d]pyrimidin-7-yl)-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one

C17H23N5O3 — CID 133131910

IUPAC(1R,5S)-3-(2-ethyl-[1,3]oxazolo[5,4-d]pyrimidin-7-yl)-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
SMILESCCc1nc2c(N3C[C@H]4CC[C@@H](C3)N(CCOC)C4=O)ncnc2o1
InChIInChI=1S/C17H23N5O3/c1-3-13-20-14-15(18-10-19-16(14)25-13)21-8-11-4-5-12(9-21)22(17(11)23)6-7-24-2/h10-12H,3-9H2,1-2H3/t11-,12+/m1/s1
InChIKeyYRWSQJBFTGMBSR-NEPJUHHUSA-N
MW345.40 g/mol
LogP1.25
Rot. Bonds5

About (1R,5S)-3-(2-ethyl-[1,3]oxazolo[5,4-d]pyrimidin-7-yl)-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one

(1R,5S)-3-(2-ethyl-[1,3]oxazolo[5,4-d]pyrimidin-7-yl)-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one (PubChem CID 133131910) has the molecular formula C17H23N5O3 and a molecular weight of 345.40 g/mol. Its IUPAC name is (1R,5S)-3-(2-ethyl-[1,3]oxazolo[5,4-d]pyrimidin-7-yl)-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one.

Molecular Properties

Compound Name(1R,5S)-3-(2-ethyl-[1,3]oxazolo[5,4-d]pyrimidin-7-yl)-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
PubChem CID133131910
Molecular FormulaC17H23N5O3
Molecular Weight345.40 g/mol
Exact Mass345.18
IUPAC Name(1R,5S)-3-(2-ethyl-[1,3]oxazolo[5,4-d]pyrimidin-7-yl)-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
SMILESCCc1nc2c(N3C[C@H]4CC[C@@H](C3)N(CCOC)C4=O)ncnc2o1
InChIInChI=1S/C17H23N5O3/c1-3-13-20-14-15(18-10-19-16(14)25-13)21-8-11-4-5-12(9-21)22(17(11)23)6-7-24-2/h10-12H,3-9H2,1-2H3/t11-,12+/m1/s1
InChIKeyYRWSQJBFTGMBSR-NEPJUHHUSA-N
XLogP1.25
TPSA84.59 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.40
LogP ≤ 51.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze (1R,5S)-3-(2-ethyl-[1,3]oxazolo[5,4-d]pyrimidin-7-yl)-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,5S)-3-(2-ethyl-[1,3]oxazolo[5,4-d]pyrimidin-7-yl)-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one?
The IUPAC name of (1R,5S)-3-(2-ethyl-[1,3]oxazolo[5,4-d]pyrimidin-7-yl)-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one (CID 133131910) is (1R,5S)-3-(2-ethyl-[1,3]oxazolo[5,4-d]pyrimidin-7-yl)-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one.
What is the SMILES notation for (1R,5S)-3-(2-ethyl-[1,3]oxazolo[5,4-d]pyrimidin-7-yl)-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one?
The canonical SMILES for (1R,5S)-3-(2-ethyl-[1,3]oxazolo[5,4-d]pyrimidin-7-yl)-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one is CCc1nc2c(N3C[C@H]4CC[C@@H](C3)N(CCOC)C4=O)ncnc2o1.
What is the InChIKey of (1R,5S)-3-(2-ethyl-[1,3]oxazolo[5,4-d]pyrimidin-7-yl)-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one?
The InChIKey is YRWSQJBFTGMBSR-NEPJUHHUSA-N. The full InChI is InChI=1S/C17H23N5O3/c1-3-13-20-14-15(18-10-19-16(14)25-13)21-8-11-4-5-12(9-21)22(17(11)23)6-7-24-2/h10-12H,3-9H2,1-2H3/t11-,12+/m1/s1.
What are the key properties of (1R,5S)-3-(2-ethyl-[1,3]oxazolo[5,4-d]pyrimidin-7-yl)-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one?
(1R,5S)-3-(2-ethyl-[1,3]oxazolo[5,4-d]pyrimidin-7-yl)-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one has a molecular weight of 345.40 g/mol, XLogP of 1.25, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,5S)-3-(2-ethyl-[1,3]oxazolo[5,4-d]pyrimidin-7-yl)-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one is sourced from PubChem (CID 133131910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).