(9-methyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl) 1-pyrimidin-5-ylindole-3-carboxylate

C21H22N4O3 — CID 118436753

IUPAC(9-methyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl) 1-pyrimidin-5-ylindole-3-carboxylate
SMILESCN1C2COCC1CC(OC(=O)c1cn(-c3cncnc3)c3ccccc13)C2
InChIInChI=1S/C21H22N4O3/c1-24-14-6-17(7-15(24)12-27-11-14)28-21(26)19-10-25(16-8-22-13-23-9-16)20-5-3-2-4-18(19)20/h2-5,8-10,13-15,17H,6-7,11-12H2,1H3
InChIKeyFLXXKLPIIBLTAG-UHFFFAOYSA-N
MW378.43 g/mol
LogP2.44
Rot. Bonds3

About (9-methyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl) 1-pyrimidin-5-ylindole-3-carboxylate

(9-methyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl) 1-pyrimidin-5-ylindole-3-carboxylate (PubChem CID 118436753) has the molecular formula C21H22N4O3 and a molecular weight of 378.43 g/mol. Its IUPAC name is (9-methyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl) 1-pyrimidin-5-ylindole-3-carboxylate.

Molecular Properties

Compound Name(9-methyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl) 1-pyrimidin-5-ylindole-3-carboxylate
PubChem CID118436753
Molecular FormulaC21H22N4O3
Molecular Weight378.43 g/mol
Exact Mass378.17
IUPAC Name(9-methyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl) 1-pyrimidin-5-ylindole-3-carboxylate
SMILESCN1C2COCC1CC(OC(=O)c1cn(-c3cncnc3)c3ccccc13)C2
InChIInChI=1S/C21H22N4O3/c1-24-14-6-17(7-15(24)12-27-11-14)28-21(26)19-10-25(16-8-22-13-23-9-16)20-5-3-2-4-18(19)20/h2-5,8-10,13-15,17H,6-7,11-12H2,1H3
InChIKeyFLXXKLPIIBLTAG-UHFFFAOYSA-N
XLogP2.44
TPSA69.48 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.43
LogP ≤ 52.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (9-methyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl) 1-pyrimidin-5-ylindole-3-carboxylate?
The IUPAC name of (9-methyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl) 1-pyrimidin-5-ylindole-3-carboxylate (CID 118436753) is (9-methyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl) 1-pyrimidin-5-ylindole-3-carboxylate.
What is the SMILES notation for (9-methyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl) 1-pyrimidin-5-ylindole-3-carboxylate?
The canonical SMILES for (9-methyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl) 1-pyrimidin-5-ylindole-3-carboxylate is CN1C2COCC1CC(OC(=O)c1cn(-c3cncnc3)c3ccccc13)C2.
What is the InChIKey of (9-methyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl) 1-pyrimidin-5-ylindole-3-carboxylate?
The InChIKey is FLXXKLPIIBLTAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N4O3/c1-24-14-6-17(7-15(24)12-27-11-14)28-21(26)19-10-25(16-8-22-13-23-9-16)20-5-3-2-4-18(19)20/h2-5,8-10,13-15,17H,6-7,11-12H2,1H3.
What are the key properties of (9-methyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl) 1-pyrimidin-5-ylindole-3-carboxylate?
(9-methyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl) 1-pyrimidin-5-ylindole-3-carboxylate has a molecular weight of 378.43 g/mol, XLogP of 2.44, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (9-methyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl) 1-pyrimidin-5-ylindole-3-carboxylate is sourced from PubChem (CID 118436753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).