1-[(1S,5R)-3-(oxan-4-yl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]-2-pyrazin-2-ylethanone

C18H26N4O2 — CID 72887049

IUPAC1-[(1S,5R)-3-(oxan-4-yl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]-2-pyrazin-2-ylethanone
SMILESO=C(Cc1cnccn1)N1C[C@H]2CC[C@@H]1CN(C1CCOCC1)C2
InChIInChI=1S/C18H26N4O2/c23-18(9-15-10-19-5-6-20-15)22-12-14-1-2-17(22)13-21(11-14)16-3-7-24-8-4-16/h5-6,10,14,16-17H,1-4,7-9,11-13H2/t14-,17+/m0/s1
InChIKeyFTNWNDTVUDHIKU-WMLDXEAASA-N
MW330.43 g/mol
LogP1.12
Rot. Bonds3

About 1-[(1S,5R)-3-(oxan-4-yl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]-2-pyrazin-2-ylethanone

1-[(1S,5R)-3-(oxan-4-yl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]-2-pyrazin-2-ylethanone (PubChem CID 72887049) has the molecular formula C18H26N4O2 and a molecular weight of 330.43 g/mol. Its IUPAC name is 1-[(1S,5R)-3-(oxan-4-yl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]-2-pyrazin-2-ylethanone.

Molecular Properties

Compound Name1-[(1S,5R)-3-(oxan-4-yl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]-2-pyrazin-2-ylethanone
PubChem CID72887049
Molecular FormulaC18H26N4O2
Molecular Weight330.43 g/mol
Exact Mass330.21
IUPAC Name1-[(1S,5R)-3-(oxan-4-yl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]-2-pyrazin-2-ylethanone
SMILESO=C(Cc1cnccn1)N1C[C@H]2CC[C@@H]1CN(C1CCOCC1)C2
InChIInChI=1S/C18H26N4O2/c23-18(9-15-10-19-5-6-20-15)22-12-14-1-2-17(22)13-21(11-14)16-3-7-24-8-4-16/h5-6,10,14,16-17H,1-4,7-9,11-13H2/t14-,17+/m0/s1
InChIKeyFTNWNDTVUDHIKU-WMLDXEAASA-N
XLogP1.12
TPSA58.56 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.43
LogP ≤ 51.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[(1S,5R)-3-(oxan-4-yl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]-2-pyrazin-2-ylethanone?
The IUPAC name of 1-[(1S,5R)-3-(oxan-4-yl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]-2-pyrazin-2-ylethanone (CID 72887049) is 1-[(1S,5R)-3-(oxan-4-yl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]-2-pyrazin-2-ylethanone.
What is the SMILES notation for 1-[(1S,5R)-3-(oxan-4-yl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]-2-pyrazin-2-ylethanone?
The canonical SMILES for 1-[(1S,5R)-3-(oxan-4-yl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]-2-pyrazin-2-ylethanone is O=C(Cc1cnccn1)N1C[C@H]2CC[C@@H]1CN(C1CCOCC1)C2.
What is the InChIKey of 1-[(1S,5R)-3-(oxan-4-yl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]-2-pyrazin-2-ylethanone?
The InChIKey is FTNWNDTVUDHIKU-WMLDXEAASA-N. The full InChI is InChI=1S/C18H26N4O2/c23-18(9-15-10-19-5-6-20-15)22-12-14-1-2-17(22)13-21(11-14)16-3-7-24-8-4-16/h5-6,10,14,16-17H,1-4,7-9,11-13H2/t14-,17+/m0/s1.
What are the key properties of 1-[(1S,5R)-3-(oxan-4-yl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]-2-pyrazin-2-ylethanone?
1-[(1S,5R)-3-(oxan-4-yl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]-2-pyrazin-2-ylethanone has a molecular weight of 330.43 g/mol, XLogP of 1.12, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S,5R)-3-(oxan-4-yl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]-2-pyrazin-2-ylethanone is sourced from PubChem (CID 72887049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).