[(1S,5R,6S)-3-(5-ethylpyrimidin-2-yl)-8-oxa-3-azabicyclo[3.2.1]octan-6-yl]-morpholin-4-ylmethanone

C17H24N4O3 — CID 155549657

IUPAC[(1S,5R,6S)-3-(5-ethylpyrimidin-2-yl)-8-oxa-3-azabicyclo[3.2.1]octan-6-yl]-morpholin-4-ylmethanone
SMILESCCc1cnc(N2C[C@@H]3C[C@H](C(=O)N4CCOCC4)[C@H](C2)O3)nc1
InChIInChI=1S/C17H24N4O3/c1-2-12-8-18-17(19-9-12)21-10-13-7-14(15(11-21)24-13)16(22)20-3-5-23-6-4-20/h8-9,13-15H,2-7,10-11H2,1H3/t13-,14-,15-/m0/s1
InChIKeyYZGABHMOPLEUAG-KKUMJFAQSA-N
MW332.40 g/mol
LogP0.49
Rot. Bonds3

About [(1S,5R,6S)-3-(5-ethylpyrimidin-2-yl)-8-oxa-3-azabicyclo[3.2.1]octan-6-yl]-morpholin-4-ylmethanone

[(1S,5R,6S)-3-(5-ethylpyrimidin-2-yl)-8-oxa-3-azabicyclo[3.2.1]octan-6-yl]-morpholin-4-ylmethanone (PubChem CID 155549657) has the molecular formula C17H24N4O3 and a molecular weight of 332.40 g/mol. Its IUPAC name is [(1S,5R,6S)-3-(5-ethylpyrimidin-2-yl)-8-oxa-3-azabicyclo[3.2.1]octan-6-yl]-morpholin-4-ylmethanone.

Molecular Properties

Compound Name[(1S,5R,6S)-3-(5-ethylpyrimidin-2-yl)-8-oxa-3-azabicyclo[3.2.1]octan-6-yl]-morpholin-4-ylmethanone
PubChem CID155549657
Molecular FormulaC17H24N4O3
Molecular Weight332.40 g/mol
Exact Mass332.18
IUPAC Name[(1S,5R,6S)-3-(5-ethylpyrimidin-2-yl)-8-oxa-3-azabicyclo[3.2.1]octan-6-yl]-morpholin-4-ylmethanone
SMILESCCc1cnc(N2C[C@@H]3C[C@H](C(=O)N4CCOCC4)[C@H](C2)O3)nc1
InChIInChI=1S/C17H24N4O3/c1-2-12-8-18-17(19-9-12)21-10-13-7-14(15(11-21)24-13)16(22)20-3-5-23-6-4-20/h8-9,13-15H,2-7,10-11H2,1H3/t13-,14-,15-/m0/s1
InChIKeyYZGABHMOPLEUAG-KKUMJFAQSA-N
XLogP0.49
TPSA67.79 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.40
LogP ≤ 50.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze [(1S,5R,6S)-3-(5-ethylpyrimidin-2-yl)-8-oxa-3-azabicyclo[3.2.1]octan-6-yl]-morpholin-4-ylmethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1S,5R,6S)-3-(5-ethylpyrimidin-2-yl)-8-oxa-3-azabicyclo[3.2.1]octan-6-yl]-morpholin-4-ylmethanone?
The IUPAC name of [(1S,5R,6S)-3-(5-ethylpyrimidin-2-yl)-8-oxa-3-azabicyclo[3.2.1]octan-6-yl]-morpholin-4-ylmethanone (CID 155549657) is [(1S,5R,6S)-3-(5-ethylpyrimidin-2-yl)-8-oxa-3-azabicyclo[3.2.1]octan-6-yl]-morpholin-4-ylmethanone.
What is the SMILES notation for [(1S,5R,6S)-3-(5-ethylpyrimidin-2-yl)-8-oxa-3-azabicyclo[3.2.1]octan-6-yl]-morpholin-4-ylmethanone?
The canonical SMILES for [(1S,5R,6S)-3-(5-ethylpyrimidin-2-yl)-8-oxa-3-azabicyclo[3.2.1]octan-6-yl]-morpholin-4-ylmethanone is CCc1cnc(N2C[C@@H]3C[C@H](C(=O)N4CCOCC4)[C@H](C2)O3)nc1.
What is the InChIKey of [(1S,5R,6S)-3-(5-ethylpyrimidin-2-yl)-8-oxa-3-azabicyclo[3.2.1]octan-6-yl]-morpholin-4-ylmethanone?
The InChIKey is YZGABHMOPLEUAG-KKUMJFAQSA-N. The full InChI is InChI=1S/C17H24N4O3/c1-2-12-8-18-17(19-9-12)21-10-13-7-14(15(11-21)24-13)16(22)20-3-5-23-6-4-20/h8-9,13-15H,2-7,10-11H2,1H3/t13-,14-,15-/m0/s1.
What are the key properties of [(1S,5R,6S)-3-(5-ethylpyrimidin-2-yl)-8-oxa-3-azabicyclo[3.2.1]octan-6-yl]-morpholin-4-ylmethanone?
[(1S,5R,6S)-3-(5-ethylpyrimidin-2-yl)-8-oxa-3-azabicyclo[3.2.1]octan-6-yl]-morpholin-4-ylmethanone has a molecular weight of 332.40 g/mol, XLogP of 0.49, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,5R,6S)-3-(5-ethylpyrimidin-2-yl)-8-oxa-3-azabicyclo[3.2.1]octan-6-yl]-morpholin-4-ylmethanone is sourced from PubChem (CID 155549657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).