3-[(5S)-2-hex-5-enyl-2-azatricyclo[5.2.0.01,3]nonan-5-yl]-2,2-diphenylpropanenitrile

C29H34N2 — CID 143048760

IUPAC3-[(5S)-2-hex-5-enyl-2-azatricyclo[5.2.0.01,3]nonan-5-yl]-2,2-diphenylpropanenitrile
SMILESC=CCCCCN1C2C[C@H](CC(C#N)(c3ccccc3)c3ccccc3)CC3CCC321
InChIInChI=1S/C29H34N2/c1-2-3-4-11-18-31-27-20-23(19-26-16-17-29(26,27)31)21-28(22-30,24-12-7-5-8-13-24)25-14-9-6-10-15-25/h2,5-10,12-15,23,26-27H,1,3-4,11,16-21H2/t23-,26?,27?,29?,31?/m1/s1
InChIKeyMSOCIYMAAIQAGY-LTEFXYMJSA-N
MW410.61 g/mol
LogP6.49
Rot. Bonds9

About 3-[(5S)-2-hex-5-enyl-2-azatricyclo[5.2.0.01,3]nonan-5-yl]-2,2-diphenylpropanenitrile

3-[(5S)-2-hex-5-enyl-2-azatricyclo[5.2.0.01,3]nonan-5-yl]-2,2-diphenylpropanenitrile (PubChem CID 143048760) has the molecular formula C29H34N2 and a molecular weight of 410.61 g/mol. Its IUPAC name is 3-[(5S)-2-hex-5-enyl-2-azatricyclo[5.2.0.01,3]nonan-5-yl]-2,2-diphenylpropanenitrile.

Molecular Properties

Compound Name3-[(5S)-2-hex-5-enyl-2-azatricyclo[5.2.0.01,3]nonan-5-yl]-2,2-diphenylpropanenitrile
PubChem CID143048760
Molecular FormulaC29H34N2
Molecular Weight410.61 g/mol
Exact Mass410.27
IUPAC Name3-[(5S)-2-hex-5-enyl-2-azatricyclo[5.2.0.01,3]nonan-5-yl]-2,2-diphenylpropanenitrile
SMILESC=CCCCCN1C2C[C@H](CC(C#N)(c3ccccc3)c3ccccc3)CC3CCC321
InChIInChI=1S/C29H34N2/c1-2-3-4-11-18-31-27-20-23(19-26-16-17-29(26,27)31)21-28(22-30,24-12-7-5-8-13-24)25-14-9-6-10-15-25/h2,5-10,12-15,23,26-27H,1,3-4,11,16-21H2/t23-,26?,27?,29?,31?/m1/s1
InChIKeyMSOCIYMAAIQAGY-LTEFXYMJSA-N
XLogP6.49
TPSA26.80 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.61
LogP ≤ 56.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[(5S)-2-hex-5-enyl-2-azatricyclo[5.2.0.01,3]nonan-5-yl]-2,2-diphenylpropanenitrile?
The IUPAC name of 3-[(5S)-2-hex-5-enyl-2-azatricyclo[5.2.0.01,3]nonan-5-yl]-2,2-diphenylpropanenitrile (CID 143048760) is 3-[(5S)-2-hex-5-enyl-2-azatricyclo[5.2.0.01,3]nonan-5-yl]-2,2-diphenylpropanenitrile.
What is the SMILES notation for 3-[(5S)-2-hex-5-enyl-2-azatricyclo[5.2.0.01,3]nonan-5-yl]-2,2-diphenylpropanenitrile?
The canonical SMILES for 3-[(5S)-2-hex-5-enyl-2-azatricyclo[5.2.0.01,3]nonan-5-yl]-2,2-diphenylpropanenitrile is C=CCCCCN1C2C[C@H](CC(C#N)(c3ccccc3)c3ccccc3)CC3CCC321.
What is the InChIKey of 3-[(5S)-2-hex-5-enyl-2-azatricyclo[5.2.0.01,3]nonan-5-yl]-2,2-diphenylpropanenitrile?
The InChIKey is MSOCIYMAAIQAGY-LTEFXYMJSA-N. The full InChI is InChI=1S/C29H34N2/c1-2-3-4-11-18-31-27-20-23(19-26-16-17-29(26,27)31)21-28(22-30,24-12-7-5-8-13-24)25-14-9-6-10-15-25/h2,5-10,12-15,23,26-27H,1,3-4,11,16-21H2/t23-,26?,27?,29?,31?/m1/s1.
What are the key properties of 3-[(5S)-2-hex-5-enyl-2-azatricyclo[5.2.0.01,3]nonan-5-yl]-2,2-diphenylpropanenitrile?
3-[(5S)-2-hex-5-enyl-2-azatricyclo[5.2.0.01,3]nonan-5-yl]-2,2-diphenylpropanenitrile has a molecular weight of 410.61 g/mol, XLogP of 6.49, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5S)-2-hex-5-enyl-2-azatricyclo[5.2.0.01,3]nonan-5-yl]-2,2-diphenylpropanenitrile is sourced from PubChem (CID 143048760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).