3-oxa-9-azabicyclo[3.3.1]nonan-7-yl 1-(cyanomethyl)indole-3-carboxylate

C18H19N3O3 — CID 118436400

IUPAC3-oxa-9-azabicyclo[3.3.1]nonan-7-yl 1-(cyanomethyl)indole-3-carboxylate
SMILESN#CCn1cc(C(=O)OC2CC3COCC(C2)N3)c2ccccc21
InChIInChI=1S/C18H19N3O3/c19-5-6-21-9-16(15-3-1-2-4-17(15)21)18(22)24-14-7-12-10-23-11-13(8-14)20-12/h1-4,9,12-14,20H,6-8,10-11H2
InChIKeyKKQRXHVRAYJQNI-UHFFFAOYSA-N
MW325.37 g/mol
LogP1.84
Rot. Bonds3

About 3-oxa-9-azabicyclo[3.3.1]nonan-7-yl 1-(cyanomethyl)indole-3-carboxylate

3-oxa-9-azabicyclo[3.3.1]nonan-7-yl 1-(cyanomethyl)indole-3-carboxylate (PubChem CID 118436400) has the molecular formula C18H19N3O3 and a molecular weight of 325.37 g/mol. Its IUPAC name is 3-oxa-9-azabicyclo[3.3.1]nonan-7-yl 1-(cyanomethyl)indole-3-carboxylate.

Molecular Properties

Compound Name3-oxa-9-azabicyclo[3.3.1]nonan-7-yl 1-(cyanomethyl)indole-3-carboxylate
PubChem CID118436400
Molecular FormulaC18H19N3O3
Molecular Weight325.37 g/mol
Exact Mass325.14
IUPAC Name3-oxa-9-azabicyclo[3.3.1]nonan-7-yl 1-(cyanomethyl)indole-3-carboxylate
SMILESN#CCn1cc(C(=O)OC2CC3COCC(C2)N3)c2ccccc21
InChIInChI=1S/C18H19N3O3/c19-5-6-21-9-16(15-3-1-2-4-17(15)21)18(22)24-14-7-12-10-23-11-13(8-14)20-12/h1-4,9,12-14,20H,6-8,10-11H2
InChIKeyKKQRXHVRAYJQNI-UHFFFAOYSA-N
XLogP1.84
TPSA76.28 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.37
LogP ≤ 51.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 3-oxa-9-azabicyclo[3.3.1]nonan-7-yl 1-(cyanomethyl)indole-3-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-oxa-9-azabicyclo[3.3.1]nonan-7-yl 1-(cyanomethyl)indole-3-carboxylate?
The IUPAC name of 3-oxa-9-azabicyclo[3.3.1]nonan-7-yl 1-(cyanomethyl)indole-3-carboxylate (CID 118436400) is 3-oxa-9-azabicyclo[3.3.1]nonan-7-yl 1-(cyanomethyl)indole-3-carboxylate.
What is the SMILES notation for 3-oxa-9-azabicyclo[3.3.1]nonan-7-yl 1-(cyanomethyl)indole-3-carboxylate?
The canonical SMILES for 3-oxa-9-azabicyclo[3.3.1]nonan-7-yl 1-(cyanomethyl)indole-3-carboxylate is N#CCn1cc(C(=O)OC2CC3COCC(C2)N3)c2ccccc21.
What is the InChIKey of 3-oxa-9-azabicyclo[3.3.1]nonan-7-yl 1-(cyanomethyl)indole-3-carboxylate?
The InChIKey is KKQRXHVRAYJQNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N3O3/c19-5-6-21-9-16(15-3-1-2-4-17(15)21)18(22)24-14-7-12-10-23-11-13(8-14)20-12/h1-4,9,12-14,20H,6-8,10-11H2.
What are the key properties of 3-oxa-9-azabicyclo[3.3.1]nonan-7-yl 1-(cyanomethyl)indole-3-carboxylate?
3-oxa-9-azabicyclo[3.3.1]nonan-7-yl 1-(cyanomethyl)indole-3-carboxylate has a molecular weight of 325.37 g/mol, XLogP of 1.84, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-oxa-9-azabicyclo[3.3.1]nonan-7-yl 1-(cyanomethyl)indole-3-carboxylate is sourced from PubChem (CID 118436400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).