5-[2-[[(4S,5R)-1-azabicyclo[3.3.1]nonan-4-yl]oxy]pyrimidin-5-yl]-1H-indole

C20H22N4O — CID 59299295

IUPAC5-[2-[[(4S,5R)-1-azabicyclo[3.3.1]nonan-4-yl]oxy]pyrimidin-5-yl]-1H-indole
SMILESc1cc2cc(-c3cnc(O[C@H]4CCN5CCC[C@@H]4C5)nc3)ccc2[nH]1
InChIInChI=1S/C20H22N4O/c1-2-16-13-24(8-1)9-6-19(16)25-20-22-11-17(12-23-20)14-3-4-18-15(10-14)5-7-21-18/h3-5,7,10-12,16,19,21H,1-2,6,8-9,13H2/t16-,19+/m1/s1
InChIKeyLEUQBJWNAXGICB-APWZRJJASA-N
MW334.42 g/mol
LogP3.49
Rot. Bonds3

About 5-[2-[[(4S,5R)-1-azabicyclo[3.3.1]nonan-4-yl]oxy]pyrimidin-5-yl]-1H-indole

5-[2-[[(4S,5R)-1-azabicyclo[3.3.1]nonan-4-yl]oxy]pyrimidin-5-yl]-1H-indole (PubChem CID 59299295) has the molecular formula C20H22N4O and a molecular weight of 334.42 g/mol. Its IUPAC name is 5-[2-[[(4S,5R)-1-azabicyclo[3.3.1]nonan-4-yl]oxy]pyrimidin-5-yl]-1H-indole.

Molecular Properties

Compound Name5-[2-[[(4S,5R)-1-azabicyclo[3.3.1]nonan-4-yl]oxy]pyrimidin-5-yl]-1H-indole
PubChem CID59299295
Molecular FormulaC20H22N4O
Molecular Weight334.42 g/mol
Exact Mass334.18
IUPAC Name5-[2-[[(4S,5R)-1-azabicyclo[3.3.1]nonan-4-yl]oxy]pyrimidin-5-yl]-1H-indole
SMILESc1cc2cc(-c3cnc(O[C@H]4CCN5CCC[C@@H]4C5)nc3)ccc2[nH]1
InChIInChI=1S/C20H22N4O/c1-2-16-13-24(8-1)9-6-19(16)25-20-22-11-17(12-23-20)14-3-4-18-15(10-14)5-7-21-18/h3-5,7,10-12,16,19,21H,1-2,6,8-9,13H2/t16-,19+/m1/s1
InChIKeyLEUQBJWNAXGICB-APWZRJJASA-N
XLogP3.49
TPSA54.04 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.42
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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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]-1H-indole?
The IUPAC name of 5-[2-[[(4S,5R)-1-azabicyclo[3.3.1]nonan-4-yl]oxy]pyrimidin-5-yl]-1H-indole (CID 59299295) is 5-[2-[[(4S,5R)-1-azabicyclo[3.3.1]nonan-4-yl]oxy]pyrimidin-5-yl]-1H-indole.
What is the SMILES notation for 5-[2-[[(4S,5R)-1-azabicyclo[3.3.1]nonan-4-yl]oxy]pyrimidin-5-yl]-1H-indole?
The canonical SMILES for 5-[2-[[(4S,5R)-1-azabicyclo[3.3.1]nonan-4-yl]oxy]pyrimidin-5-yl]-1H-indole is c1cc2cc(-c3cnc(O[C@H]4CCN5CCC[C@@H]4C5)nc3)ccc2[nH]1.
What is the InChIKey of 5-[2-[[(4S,5R)-1-azabicyclo[3.3.1]nonan-4-yl]oxy]pyrimidin-5-yl]-1H-indole?
The InChIKey is LEUQBJWNAXGICB-APWZRJJASA-N. The full InChI is InChI=1S/C20H22N4O/c1-2-16-13-24(8-1)9-6-19(16)25-20-22-11-17(12-23-20)14-3-4-18-15(10-14)5-7-21-18/h3-5,7,10-12,16,19,21H,1-2,6,8-9,13H2/t16-,19+/m1/s1.
What are the key properties of 5-[2-[[(4S,5R)-1-azabicyclo[3.3.1]nonan-4-yl]oxy]pyrimidin-5-yl]-1H-indole?
5-[2-[[(4S,5R)-1-azabicyclo[3.3.1]nonan-4-yl]oxy]pyrimidin-5-yl]-1H-indole has a molecular weight of 334.42 g/mol, XLogP of 3.49, 3 rotatable bonds, 1 hydrogen bond donors, and 4 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]-1H-indole is sourced from PubChem (CID 59299295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).