3-[(4S,6S)-5-methyl-5-(3-phenoxypropyl)-5-azoniatricyclo[4.3.0.01,4]nonan-8-yl]-2,2-diphenylpropanenitrile

C33H37N2O+ — CID 58894170

IUPAC3-[(4S,6S)-5-methyl-5-(3-phenoxypropyl)-5-azoniatricyclo[4.3.0.01,4]nonan-8-yl]-2,2-diphenylpropanenitrile
SMILESC[N+]1(CCCOc2ccccc2)[C@H]2CCC23CC(CC(C#N)(c2ccccc2)c2ccccc2)C[C@@H]31
InChIInChI=1S/C33H37N2O/c1-35(20-11-21-36-29-16-9-4-10-17-29)30-18-19-32(30)23-26(22-31(32)35)24-33(25-34,27-12-5-2-6-13-27)28-14-7-3-8-15-28/h2-10,12-17,26,30-31H,11,18-24H2,1H3/q+1/t26?,30-,31-,32?,35?/m0/s1
InChIKeyFJGKFXANCGUSHU-YLBWFAQHSA-N
MW477.67 g/mol
LogP6.74
Rot. Bonds9

About 3-[(4S,6S)-5-methyl-5-(3-phenoxypropyl)-5-azoniatricyclo[4.3.0.01,4]nonan-8-yl]-2,2-diphenylpropanenitrile

3-[(4S,6S)-5-methyl-5-(3-phenoxypropyl)-5-azoniatricyclo[4.3.0.01,4]nonan-8-yl]-2,2-diphenylpropanenitrile (PubChem CID 58894170) has the molecular formula C33H37N2O+ and a molecular weight of 477.67 g/mol. Its IUPAC name is 3-[(4S,6S)-5-methyl-5-(3-phenoxypropyl)-5-azoniatricyclo[4.3.0.01,4]nonan-8-yl]-2,2-diphenylpropanenitrile.

Molecular Properties

Compound Name3-[(4S,6S)-5-methyl-5-(3-phenoxypropyl)-5-azoniatricyclo[4.3.0.01,4]nonan-8-yl]-2,2-diphenylpropanenitrile
PubChem CID58894170
Molecular FormulaC33H37N2O+
Molecular Weight477.67 g/mol
Exact Mass477.29
IUPAC Name3-[(4S,6S)-5-methyl-5-(3-phenoxypropyl)-5-azoniatricyclo[4.3.0.01,4]nonan-8-yl]-2,2-diphenylpropanenitrile
SMILESC[N+]1(CCCOc2ccccc2)[C@H]2CCC23CC(CC(C#N)(c2ccccc2)c2ccccc2)C[C@@H]31
InChIInChI=1S/C33H37N2O/c1-35(20-11-21-36-29-16-9-4-10-17-29)30-18-19-32(30)23-26(22-31(32)35)24-33(25-34,27-12-5-2-6-13-27)28-14-7-3-8-15-28/h2-10,12-17,26,30-31H,11,18-24H2,1H3/q+1/t26?,30-,31-,32?,35?/m0/s1
InChIKeyFJGKFXANCGUSHU-YLBWFAQHSA-N
XLogP6.74
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.67
LogP ≤ 56.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Analyze 3-[(4S,6S)-5-methyl-5-(3-phenoxypropyl)-5-azoniatricyclo[4.3.0.01,4]nonan-8-yl]-2,2-diphenylpropanenitrile with MolForge

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

Launch Full Analysis

Related Compounds

3-[(4S,6S,8S)-5-(2-methoxyethyl)-5-methyl-5-azoniatricyclo[4.3.0.01,4]nonan-8-yl]-2,2-diphenylpropanenitrile bromide
CID 161345236
3-[(4S,6S,8S)-5-[2-(2-methoxyethoxy)ethyl]-5-methyl-5-azoniatricyclo[4.3.0.01,4]nonan-8-yl]-2,2-diphenylpropanenitrile bromide
CID 160543425
3-[(4S,6S,8S)-5-(cyclopropylmethyl)-5-methyl-5-azoniatricyclo[4.3.0.01,4]nonan-8-yl]-2,2-diphenylpropanenitrile
CID 58894169
3-(8,8-dimethyl-8-azoniabicyclo[3.2.1]octan-3-yl)-2,2-diphenylpropanenitrile
CID 11582653
3-[(1R,5S)-8,8-dimethyl-8-azoniabicyclo[3.2.1]octan-3-yl]-2,2-diphenylpropanenitrile bromide
CID 46174144
3-[(5S)-8-methyl-8-(2-phenylmethoxyethyl)-8-azoniabicyclo[3.2.1]octan-3-yl]-2,2-diphenylpropanenitrile bromide
CID 66692100
3-(8-benzyl-8-methyl-8-azoniabicyclo[3.2.1]octan-3-yl)-2,2-diphenylpropanenitrile bromide
CID 11306622
3-[1-(3-phenoxypropyl)-2-propan-2-ylazocan-5-yl]-2,2-diphenylpropanenitrile
CID 143048758
3-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)-2,2-diphenylpropanenitrile
CID 56665993
3-[(6S,7aS)-1,1-dimethyl-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-ium-6-yl]-2,2-diphenylpropanenitrile
CID 71028670
[1-(3-phenoxypropyl)-1-azoniabicyclo[2.2.2]octan-4-yl]-diphenylmethanol bromide
CID 11691949
3-methyl-1-(3-phenoxypropyl)cyclopentane-1-carbonitrile
CID 65401453

Frequently Asked Questions

What is the IUPAC name of 3-[(4S,6S)-5-methyl-5-(3-phenoxypropyl)-5-azoniatricyclo[4.3.0.01,4]nonan-8-yl]-2,2-diphenylpropanenitrile?
The IUPAC name of 3-[(4S,6S)-5-methyl-5-(3-phenoxypropyl)-5-azoniatricyclo[4.3.0.01,4]nonan-8-yl]-2,2-diphenylpropanenitrile (CID 58894170) is 3-[(4S,6S)-5-methyl-5-(3-phenoxypropyl)-5-azoniatricyclo[4.3.0.01,4]nonan-8-yl]-2,2-diphenylpropanenitrile.
What is the SMILES notation for 3-[(4S,6S)-5-methyl-5-(3-phenoxypropyl)-5-azoniatricyclo[4.3.0.01,4]nonan-8-yl]-2,2-diphenylpropanenitrile?
The canonical SMILES for 3-[(4S,6S)-5-methyl-5-(3-phenoxypropyl)-5-azoniatricyclo[4.3.0.01,4]nonan-8-yl]-2,2-diphenylpropanenitrile is C[N+]1(CCCOc2ccccc2)[C@H]2CCC23CC(CC(C#N)(c2ccccc2)c2ccccc2)C[C@@H]31.
What is the InChIKey of 3-[(4S,6S)-5-methyl-5-(3-phenoxypropyl)-5-azoniatricyclo[4.3.0.01,4]nonan-8-yl]-2,2-diphenylpropanenitrile?
The InChIKey is FJGKFXANCGUSHU-YLBWFAQHSA-N. The full InChI is InChI=1S/C33H37N2O/c1-35(20-11-21-36-29-16-9-4-10-17-29)30-18-19-32(30)23-26(22-31(32)35)24-33(25-34,27-12-5-2-6-13-27)28-14-7-3-8-15-28/h2-10,12-17,26,30-31H,11,18-24H2,1H3/q+1/t26?,30-,31-,32?,35?/m0/s1.
What are the key properties of 3-[(4S,6S)-5-methyl-5-(3-phenoxypropyl)-5-azoniatricyclo[4.3.0.01,4]nonan-8-yl]-2,2-diphenylpropanenitrile?
3-[(4S,6S)-5-methyl-5-(3-phenoxypropyl)-5-azoniatricyclo[4.3.0.01,4]nonan-8-yl]-2,2-diphenylpropanenitrile has a molecular weight of 477.67 g/mol, XLogP of 6.74, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4S,6S)-5-methyl-5-(3-phenoxypropyl)-5-azoniatricyclo[4.3.0.01,4]nonan-8-yl]-2,2-diphenylpropanenitrile is sourced from PubChem (CID 58894170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).