(9-methyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl) 1-(2-cyano-4-pyridinyl)indole-3-carboxylate

C23H22N4O3 — CID 134814159

IUPAC(9-methyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl) 1-(2-cyano-4-pyridinyl)indole-3-carboxylate
SMILESCN1C2COCC1CC(OC(=O)c1cn(-c3ccnc(C#N)c3)c3ccccc13)C2
InChIInChI=1S/C23H22N4O3/c1-26-17-9-19(10-18(26)14-29-13-17)30-23(28)21-12-27(22-5-3-2-4-20(21)22)16-6-7-25-15(8-16)11-24/h2-8,12,17-19H,9-10,13-14H2,1H3
InChIKeyZCZRMFLYYNUNHY-UHFFFAOYSA-N
MW402.45 g/mol
LogP2.92
Rot. Bonds3

About (9-methyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl) 1-(2-cyano-4-pyridinyl)indole-3-carboxylate

(9-methyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl) 1-(2-cyano-4-pyridinyl)indole-3-carboxylate (PubChem CID 134814159) has the molecular formula C23H22N4O3 and a molecular weight of 402.45 g/mol. Its IUPAC name is (9-methyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl) 1-(2-cyano-4-pyridinyl)indole-3-carboxylate.

Molecular Properties

Compound Name(9-methyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl) 1-(2-cyano-4-pyridinyl)indole-3-carboxylate
PubChem CID134814159
Molecular FormulaC23H22N4O3
Molecular Weight402.45 g/mol
Exact Mass402.17
IUPAC Name(9-methyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl) 1-(2-cyano-4-pyridinyl)indole-3-carboxylate
SMILESCN1C2COCC1CC(OC(=O)c1cn(-c3ccnc(C#N)c3)c3ccccc13)C2
InChIInChI=1S/C23H22N4O3/c1-26-17-9-19(10-18(26)14-29-13-17)30-23(28)21-12-27(22-5-3-2-4-20(21)22)16-6-7-25-15(8-16)11-24/h2-8,12,17-19H,9-10,13-14H2,1H3
InChIKeyZCZRMFLYYNUNHY-UHFFFAOYSA-N
XLogP2.92
TPSA80.38 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.45
LogP ≤ 52.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze (9-methyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl) 1-(2-cyano-4-pyridinyl)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 (9-methyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl) 1-(2-cyano-4-pyridinyl)indole-3-carboxylate?
The IUPAC name of (9-methyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl) 1-(2-cyano-4-pyridinyl)indole-3-carboxylate (CID 134814159) is (9-methyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl) 1-(2-cyano-4-pyridinyl)indole-3-carboxylate.
What is the SMILES notation for (9-methyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl) 1-(2-cyano-4-pyridinyl)indole-3-carboxylate?
The canonical SMILES for (9-methyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl) 1-(2-cyano-4-pyridinyl)indole-3-carboxylate is CN1C2COCC1CC(OC(=O)c1cn(-c3ccnc(C#N)c3)c3ccccc13)C2.
What is the InChIKey of (9-methyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl) 1-(2-cyano-4-pyridinyl)indole-3-carboxylate?
The InChIKey is ZCZRMFLYYNUNHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N4O3/c1-26-17-9-19(10-18(26)14-29-13-17)30-23(28)21-12-27(22-5-3-2-4-20(21)22)16-6-7-25-15(8-16)11-24/h2-8,12,17-19H,9-10,13-14H2,1H3.
What are the key properties of (9-methyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl) 1-(2-cyano-4-pyridinyl)indole-3-carboxylate?
(9-methyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl) 1-(2-cyano-4-pyridinyl)indole-3-carboxylate has a molecular weight of 402.45 g/mol, XLogP of 2.92, 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-(2-cyano-4-pyridinyl)indole-3-carboxylate is sourced from PubChem (CID 134814159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).