(9-methyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl) 1-(6-oxo-1H-pyridazin-3-yl)indole-3-carboxylate

C21H22N4O4 — CID 90068487

IUPAC(9-methyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl) 1-(6-oxo-1H-pyridazin-3-yl)indole-3-carboxylate
SMILESCN1C2COCC1CC(OC(=O)c1cn(-c3ccc(=O)[nH]n3)c3ccccc13)C2
InChIInChI=1S/C21H22N4O4/c1-24-13-8-15(9-14(24)12-28-11-13)29-21(27)17-10-25(18-5-3-2-4-16(17)18)19-6-7-20(26)23-22-19/h2-7,10,13-15H,8-9,11-12H2,1H3,(H,23,26)
InChIKeyWMTOWPAZKBVXNQ-UHFFFAOYSA-N
MW394.43 g/mol
LogP1.73
Rot. Bonds3

About (9-methyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl) 1-(6-oxo-1H-pyridazin-3-yl)indole-3-carboxylate

(9-methyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl) 1-(6-oxo-1H-pyridazin-3-yl)indole-3-carboxylate (PubChem CID 90068487) has the molecular formula C21H22N4O4 and a molecular weight of 394.43 g/mol. Its IUPAC name is (9-methyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl) 1-(6-oxo-1H-pyridazin-3-yl)indole-3-carboxylate.

Molecular Properties

Compound Name(9-methyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl) 1-(6-oxo-1H-pyridazin-3-yl)indole-3-carboxylate
PubChem CID90068487
Molecular FormulaC21H22N4O4
Molecular Weight394.43 g/mol
Exact Mass394.16
IUPAC Name(9-methyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl) 1-(6-oxo-1H-pyridazin-3-yl)indole-3-carboxylate
SMILESCN1C2COCC1CC(OC(=O)c1cn(-c3ccc(=O)[nH]n3)c3ccccc13)C2
InChIInChI=1S/C21H22N4O4/c1-24-13-8-15(9-14(24)12-28-11-13)29-21(27)17-10-25(18-5-3-2-4-16(17)18)19-6-7-20(26)23-22-19/h2-7,10,13-15H,8-9,11-12H2,1H3,(H,23,26)
InChIKeyWMTOWPAZKBVXNQ-UHFFFAOYSA-N
XLogP1.73
TPSA89.45 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.43
LogP ≤ 51.73
H-Bond Donors ≤ 51
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-(6-oxo-1H-pyridazin-3-yl)indole-3-carboxylate?
The IUPAC name of (9-methyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl) 1-(6-oxo-1H-pyridazin-3-yl)indole-3-carboxylate (CID 90068487) is (9-methyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl) 1-(6-oxo-1H-pyridazin-3-yl)indole-3-carboxylate.
What is the SMILES notation for (9-methyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl) 1-(6-oxo-1H-pyridazin-3-yl)indole-3-carboxylate?
The canonical SMILES for (9-methyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl) 1-(6-oxo-1H-pyridazin-3-yl)indole-3-carboxylate is CN1C2COCC1CC(OC(=O)c1cn(-c3ccc(=O)[nH]n3)c3ccccc13)C2.
What is the InChIKey of (9-methyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl) 1-(6-oxo-1H-pyridazin-3-yl)indole-3-carboxylate?
The InChIKey is WMTOWPAZKBVXNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N4O4/c1-24-13-8-15(9-14(24)12-28-11-13)29-21(27)17-10-25(18-5-3-2-4-16(17)18)19-6-7-20(26)23-22-19/h2-7,10,13-15H,8-9,11-12H2,1H3,(H,23,26).
What are the key properties of (9-methyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl) 1-(6-oxo-1H-pyridazin-3-yl)indole-3-carboxylate?
(9-methyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl) 1-(6-oxo-1H-pyridazin-3-yl)indole-3-carboxylate has a molecular weight of 394.43 g/mol, XLogP of 1.73, 3 rotatable bonds, 1 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-(6-oxo-1H-pyridazin-3-yl)indole-3-carboxylate is sourced from PubChem (CID 90068487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).