5-[2-[[(4S,5R)-1-azabicyclo[3.3.1]nonan-4-yl]oxy]pyrimidin-5-yl]-1,3-dihydroindol-2-one

C20H22N4O2 — CID 16755177

IUPAC5-[2-[[(4S,5R)-1-azabicyclo[3.3.1]nonan-4-yl]oxy]pyrimidin-5-yl]-1,3-dihydroindol-2-one
SMILESO=C1Cc2cc(-c3cnc(O[C@H]4CCN5CCC[C@@H]4C5)nc3)ccc2N1
InChIInChI=1S/C20H22N4O2/c25-19-9-15-8-13(3-4-17(15)23-19)16-10-21-20(22-11-16)26-18-5-7-24-6-1-2-14(18)12-24/h3-4,8,10-11,14,18H,1-2,5-7,9,12H2,(H,23,25)/t14-,18+/m1/s1
InChIKeyHEDDSROUHOVUPD-KDOFPFPSSA-N
MW350.42 g/mol
LogP2.50
Rot. Bonds3

About 5-[2-[[(4S,5R)-1-azabicyclo[3.3.1]nonan-4-yl]oxy]pyrimidin-5-yl]-1,3-dihydroindol-2-one

5-[2-[[(4S,5R)-1-azabicyclo[3.3.1]nonan-4-yl]oxy]pyrimidin-5-yl]-1,3-dihydroindol-2-one (PubChem CID 16755177) has the molecular formula C20H22N4O2 and a molecular weight of 350.42 g/mol. Its IUPAC name is 5-[2-[[(4S,5R)-1-azabicyclo[3.3.1]nonan-4-yl]oxy]pyrimidin-5-yl]-1,3-dihydroindol-2-one.

Molecular Properties

Compound Name5-[2-[[(4S,5R)-1-azabicyclo[3.3.1]nonan-4-yl]oxy]pyrimidin-5-yl]-1,3-dihydroindol-2-one
PubChem CID16755177
Molecular FormulaC20H22N4O2
Molecular Weight350.42 g/mol
Exact Mass350.17
IUPAC Name5-[2-[[(4S,5R)-1-azabicyclo[3.3.1]nonan-4-yl]oxy]pyrimidin-5-yl]-1,3-dihydroindol-2-one
SMILESO=C1Cc2cc(-c3cnc(O[C@H]4CCN5CCC[C@@H]4C5)nc3)ccc2N1
InChIInChI=1S/C20H22N4O2/c25-19-9-15-8-13(3-4-17(15)23-19)16-10-21-20(22-11-16)26-18-5-7-24-6-1-2-14(18)12-24/h3-4,8,10-11,14,18H,1-2,5-7,9,12H2,(H,23,25)/t14-,18+/m1/s1
InChIKeyHEDDSROUHOVUPD-KDOFPFPSSA-N
XLogP2.50
TPSA67.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.42
LogP ≤ 52.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[2-[[(4S,5R)-1-azabicyclo[3.3.1]nonan-4-yl]oxy]pyrimidin-5-yl]-1,3-dihydroindol-2-one?
The IUPAC name of 5-[2-[[(4S,5R)-1-azabicyclo[3.3.1]nonan-4-yl]oxy]pyrimidin-5-yl]-1,3-dihydroindol-2-one (CID 16755177) is 5-[2-[[(4S,5R)-1-azabicyclo[3.3.1]nonan-4-yl]oxy]pyrimidin-5-yl]-1,3-dihydroindol-2-one.
What is the SMILES notation for 5-[2-[[(4S,5R)-1-azabicyclo[3.3.1]nonan-4-yl]oxy]pyrimidin-5-yl]-1,3-dihydroindol-2-one?
The canonical SMILES for 5-[2-[[(4S,5R)-1-azabicyclo[3.3.1]nonan-4-yl]oxy]pyrimidin-5-yl]-1,3-dihydroindol-2-one is O=C1Cc2cc(-c3cnc(O[C@H]4CCN5CCC[C@@H]4C5)nc3)ccc2N1.
What is the InChIKey of 5-[2-[[(4S,5R)-1-azabicyclo[3.3.1]nonan-4-yl]oxy]pyrimidin-5-yl]-1,3-dihydroindol-2-one?
The InChIKey is HEDDSROUHOVUPD-KDOFPFPSSA-N. The full InChI is InChI=1S/C20H22N4O2/c25-19-9-15-8-13(3-4-17(15)23-19)16-10-21-20(22-11-16)26-18-5-7-24-6-1-2-14(18)12-24/h3-4,8,10-11,14,18H,1-2,5-7,9,12H2,(H,23,25)/t14-,18+/m1/s1.
What are the key properties of 5-[2-[[(4S,5R)-1-azabicyclo[3.3.1]nonan-4-yl]oxy]pyrimidin-5-yl]-1,3-dihydroindol-2-one?
5-[2-[[(4S,5R)-1-azabicyclo[3.3.1]nonan-4-yl]oxy]pyrimidin-5-yl]-1,3-dihydroindol-2-one has a molecular weight of 350.42 g/mol, XLogP of 2.50, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[[(4S,5R)-1-azabicyclo[3.3.1]nonan-4-yl]oxy]pyrimidin-5-yl]-1,3-dihydroindol-2-one is sourced from PubChem (CID 16755177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).