4-[(1R,5S)-3-cyclopentyl-9-methoxy-3-azabicyclo[3.3.1]nonan-9-yl]pyridine-2-carbonitrile

C20H27N3O — CID 139367921

IUPAC4-[(1R,5S)-3-cyclopentyl-9-methoxy-3-azabicyclo[3.3.1]nonan-9-yl]pyridine-2-carbonitrile
SMILESCOC1(c2ccnc(C#N)c2)[C@@H]2CCC[C@H]1CN(C1CCCC1)C2
InChIInChI=1S/C20H27N3O/c1-24-20(15-9-10-22-18(11-15)12-21)16-5-4-6-17(20)14-23(13-16)19-7-2-3-8-19/h9-11,16-17,19H,2-8,13-14H2,1H3/t16-,17+,20?
InChIKeyWBVJWJIDJTUPGL-XEWABKELSA-N
MW325.46 g/mol
LogP3.47
Rot. Bonds3

About 4-[(1R,5S)-3-cyclopentyl-9-methoxy-3-azabicyclo[3.3.1]nonan-9-yl]pyridine-2-carbonitrile

4-[(1R,5S)-3-cyclopentyl-9-methoxy-3-azabicyclo[3.3.1]nonan-9-yl]pyridine-2-carbonitrile (PubChem CID 139367921) has the molecular formula C20H27N3O and a molecular weight of 325.46 g/mol. Its IUPAC name is 4-[(1R,5S)-3-cyclopentyl-9-methoxy-3-azabicyclo[3.3.1]nonan-9-yl]pyridine-2-carbonitrile.

Molecular Properties

Compound Name4-[(1R,5S)-3-cyclopentyl-9-methoxy-3-azabicyclo[3.3.1]nonan-9-yl]pyridine-2-carbonitrile
PubChem CID139367921
Molecular FormulaC20H27N3O
Molecular Weight325.46 g/mol
Exact Mass325.22
IUPAC Name4-[(1R,5S)-3-cyclopentyl-9-methoxy-3-azabicyclo[3.3.1]nonan-9-yl]pyridine-2-carbonitrile
SMILESCOC1(c2ccnc(C#N)c2)[C@@H]2CCC[C@H]1CN(C1CCCC1)C2
InChIInChI=1S/C20H27N3O/c1-24-20(15-9-10-22-18(11-15)12-21)16-5-4-6-17(20)14-23(13-16)19-7-2-3-8-19/h9-11,16-17,19H,2-8,13-14H2,1H3/t16-,17+,20?
InChIKeyWBVJWJIDJTUPGL-XEWABKELSA-N
XLogP3.47
TPSA49.15 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.46
LogP ≤ 53.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[(1R,5S)-3-cyclopentyl-9-methoxy-3-azabicyclo[3.3.1]nonan-9-yl]pyridine-2-carbonitrile?
The IUPAC name of 4-[(1R,5S)-3-cyclopentyl-9-methoxy-3-azabicyclo[3.3.1]nonan-9-yl]pyridine-2-carbonitrile (CID 139367921) is 4-[(1R,5S)-3-cyclopentyl-9-methoxy-3-azabicyclo[3.3.1]nonan-9-yl]pyridine-2-carbonitrile.
What is the SMILES notation for 4-[(1R,5S)-3-cyclopentyl-9-methoxy-3-azabicyclo[3.3.1]nonan-9-yl]pyridine-2-carbonitrile?
The canonical SMILES for 4-[(1R,5S)-3-cyclopentyl-9-methoxy-3-azabicyclo[3.3.1]nonan-9-yl]pyridine-2-carbonitrile is COC1(c2ccnc(C#N)c2)[C@@H]2CCC[C@H]1CN(C1CCCC1)C2.
What is the InChIKey of 4-[(1R,5S)-3-cyclopentyl-9-methoxy-3-azabicyclo[3.3.1]nonan-9-yl]pyridine-2-carbonitrile?
The InChIKey is WBVJWJIDJTUPGL-XEWABKELSA-N. The full InChI is InChI=1S/C20H27N3O/c1-24-20(15-9-10-22-18(11-15)12-21)16-5-4-6-17(20)14-23(13-16)19-7-2-3-8-19/h9-11,16-17,19H,2-8,13-14H2,1H3/t16-,17+,20?.
What are the key properties of 4-[(1R,5S)-3-cyclopentyl-9-methoxy-3-azabicyclo[3.3.1]nonan-9-yl]pyridine-2-carbonitrile?
4-[(1R,5S)-3-cyclopentyl-9-methoxy-3-azabicyclo[3.3.1]nonan-9-yl]pyridine-2-carbonitrile has a molecular weight of 325.46 g/mol, XLogP of 3.47, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1R,5S)-3-cyclopentyl-9-methoxy-3-azabicyclo[3.3.1]nonan-9-yl]pyridine-2-carbonitrile is sourced from PubChem (CID 139367921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).