4-[5-[[(1S)-4-ethyl-6-methylidene-2-aza-6-azoniabicyclo[2.2.1]heptan-2-yl]methyl]-2-(4-hydroxy-4-propan-2-ylpiperidin-1-yl)phenyl]-2-fluorobenzonitrile

C30H38FN4O+ — CID 175639124

IUPAC4-[5-[[(1S)-4-ethyl-6-methylidene-2-aza-6-azoniabicyclo[2.2.1]heptan-2-yl]methyl]-2-(4-hydroxy-4-propan-2-ylpiperidin-1-yl)phenyl]-2-fluorobenzonitrile
SMILESC=[N+]1CC2(CC)C[C@H]1N(Cc1ccc(N3CCC(O)(C(C)C)CC3)c(-c3ccc(C#N)c(F)c3)c1)C2
InChIInChI=1S/C30H38FN4O/c1-5-29-16-28(33(4)19-29)35(20-29)18-22-6-9-27(34-12-10-30(36,11-13-34)21(2)3)25(14-22)23-7-8-24(17-32)26(31)15-23/h6-9,14-15,21,28,36H,4-5,10-13,16,18-20H2,1-3H3/q+1/t28-,29?/m1/s1
InChIKeyOCLNWWXDHRFHOQ-FICMROCWSA-N
MW489.66 g/mol
LogP5.01
Rot. Bonds6

About 4-[5-[[(1S)-4-ethyl-6-methylidene-2-aza-6-azoniabicyclo[2.2.1]heptan-2-yl]methyl]-2-(4-hydroxy-4-propan-2-ylpiperidin-1-yl)phenyl]-2-fluorobenzonitrile

4-[5-[[(1S)-4-ethyl-6-methylidene-2-aza-6-azoniabicyclo[2.2.1]heptan-2-yl]methyl]-2-(4-hydroxy-4-propan-2-ylpiperidin-1-yl)phenyl]-2-fluorobenzonitrile (PubChem CID 175639124) has the molecular formula C30H38FN4O+ and a molecular weight of 489.66 g/mol. Its IUPAC name is 4-[5-[[(1S)-4-ethyl-6-methylidene-2-aza-6-azoniabicyclo[2.2.1]heptan-2-yl]methyl]-2-(4-hydroxy-4-propan-2-ylpiperidin-1-yl)phenyl]-2-fluorobenzonitrile.

Molecular Properties

Compound Name4-[5-[[(1S)-4-ethyl-6-methylidene-2-aza-6-azoniabicyclo[2.2.1]heptan-2-yl]methyl]-2-(4-hydroxy-4-propan-2-ylpiperidin-1-yl)phenyl]-2-fluorobenzonitrile
PubChem CID175639124
Molecular FormulaC30H38FN4O+
Molecular Weight489.66 g/mol
Exact Mass489.30
IUPAC Name4-[5-[[(1S)-4-ethyl-6-methylidene-2-aza-6-azoniabicyclo[2.2.1]heptan-2-yl]methyl]-2-(4-hydroxy-4-propan-2-ylpiperidin-1-yl)phenyl]-2-fluorobenzonitrile
SMILESC=[N+]1CC2(CC)C[C@H]1N(Cc1ccc(N3CCC(O)(C(C)C)CC3)c(-c3ccc(C#N)c(F)c3)c1)C2
InChIInChI=1S/C30H38FN4O/c1-5-29-16-28(33(4)19-29)35(20-29)18-22-6-9-27(34-12-10-30(36,11-13-34)21(2)3)25(14-22)23-7-8-24(17-32)26(31)15-23/h6-9,14-15,21,28,36H,4-5,10-13,16,18-20H2,1-3H3/q+1/t28-,29?/m1/s1
InChIKeyOCLNWWXDHRFHOQ-FICMROCWSA-N
XLogP5.01
TPSA53.51 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.66
LogP ≤ 55.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 4-[5-[[(1S)-4-ethyl-6-methylidene-2-aza-6-azoniabicyclo[2.2.1]heptan-2-yl]methyl]-2-(4-hydroxy-4-propan-2-ylpiperidin-1-yl)phenyl]-2-fluorobenzonitrile 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

4-[5-[[(1S,2S,4R)-2-amino-7-azabicyclo[2.2.1]heptan-7-yl]methyl]-2-(1-oxa-8-azaspiro[4.5]decan-8-yl)phenyl]-2-fluorobenzonitrile
CID 171773427
4-[5-[[(1S,4S)-4-amino-2-azabicyclo[2.2.1]heptan-2-yl]methyl]-2-cyclopropylphenyl]-2-fluorobenzonitrile
CID 171773289
4-[5-[[(1S,5S,6S)-6-amino-8-azatricyclo[3.2.1.03,8]octan-3-yl]methyl]-2-[4-(fluoromethyl)piperidin-1-yl]phenyl]-2-fluorobenzonitrile
CID 171831675
4-[5-[[(3S)-3-amino-3-methylpyrrolidin-1-yl]methyl]-2-(2-fluoro-4-methylphenyl)phenyl]-2-fluorobenzonitrile
CID 142479146
4-[2-[4-(2,2-difluoroethyl)piperazin-1-yl]-5-(morpholin-2-ylmethyl)phenyl]-2-fluorobenzonitrile
CID 171773588
4-[5-[[(1S,2S,4R)-2-amino-7-azabicyclo[2.2.1]heptan-7-yl]methyl]-2-propan-2-yloxyphenyl]-2-fluorobenzonitrile
CID 171773575
2-fluoro-4-[[(2R)-2-[(3S,4S)-4-hydroxy-4-methyloxan-3-yl]pyrrolidin-1-yl]methyl]benzonitrile
CID 129491620
2-(4-cyano-3-fluorophenyl)-4-pentylbenzoic acid
CID 46864040
5-amino-2-(4,4-dimethylpiperidin-1-yl)benzonitrile
CID 55155544
4-[2-chloro-4-fluoro-3-[(1-methyl-1,7-diazaspiro[3.4]octan-7-yl)methyl]phenyl]-2-fluorobenzonitrile
CID 171773622
5-(aminomethyl)-2-(3-hydroxy-3-methylpyrrolidin-1-yl)benzonitrile
CID 114063819
2-fluoro-4-(4-propylphenyl)benzonitrile
CID 15085130

Frequently Asked Questions

What is the IUPAC name of 4-[5-[[(1S)-4-ethyl-6-methylidene-2-aza-6-azoniabicyclo[2.2.1]heptan-2-yl]methyl]-2-(4-hydroxy-4-propan-2-ylpiperidin-1-yl)phenyl]-2-fluorobenzonitrile?
The IUPAC name of 4-[5-[[(1S)-4-ethyl-6-methylidene-2-aza-6-azoniabicyclo[2.2.1]heptan-2-yl]methyl]-2-(4-hydroxy-4-propan-2-ylpiperidin-1-yl)phenyl]-2-fluorobenzonitrile (CID 175639124) is 4-[5-[[(1S)-4-ethyl-6-methylidene-2-aza-6-azoniabicyclo[2.2.1]heptan-2-yl]methyl]-2-(4-hydroxy-4-propan-2-ylpiperidin-1-yl)phenyl]-2-fluorobenzonitrile.
What is the SMILES notation for 4-[5-[[(1S)-4-ethyl-6-methylidene-2-aza-6-azoniabicyclo[2.2.1]heptan-2-yl]methyl]-2-(4-hydroxy-4-propan-2-ylpiperidin-1-yl)phenyl]-2-fluorobenzonitrile?
The canonical SMILES for 4-[5-[[(1S)-4-ethyl-6-methylidene-2-aza-6-azoniabicyclo[2.2.1]heptan-2-yl]methyl]-2-(4-hydroxy-4-propan-2-ylpiperidin-1-yl)phenyl]-2-fluorobenzonitrile is C=[N+]1CC2(CC)C[C@H]1N(Cc1ccc(N3CCC(O)(C(C)C)CC3)c(-c3ccc(C#N)c(F)c3)c1)C2.
What is the InChIKey of 4-[5-[[(1S)-4-ethyl-6-methylidene-2-aza-6-azoniabicyclo[2.2.1]heptan-2-yl]methyl]-2-(4-hydroxy-4-propan-2-ylpiperidin-1-yl)phenyl]-2-fluorobenzonitrile?
The InChIKey is OCLNWWXDHRFHOQ-FICMROCWSA-N. The full InChI is InChI=1S/C30H38FN4O/c1-5-29-16-28(33(4)19-29)35(20-29)18-22-6-9-27(34-12-10-30(36,11-13-34)21(2)3)25(14-22)23-7-8-24(17-32)26(31)15-23/h6-9,14-15,21,28,36H,4-5,10-13,16,18-20H2,1-3H3/q+1/t28-,29?/m1/s1.
What are the key properties of 4-[5-[[(1S)-4-ethyl-6-methylidene-2-aza-6-azoniabicyclo[2.2.1]heptan-2-yl]methyl]-2-(4-hydroxy-4-propan-2-ylpiperidin-1-yl)phenyl]-2-fluorobenzonitrile?
4-[5-[[(1S)-4-ethyl-6-methylidene-2-aza-6-azoniabicyclo[2.2.1]heptan-2-yl]methyl]-2-(4-hydroxy-4-propan-2-ylpiperidin-1-yl)phenyl]-2-fluorobenzonitrile has a molecular weight of 489.66 g/mol, XLogP of 5.01, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[[(1S)-4-ethyl-6-methylidene-2-aza-6-azoniabicyclo[2.2.1]heptan-2-yl]methyl]-2-(4-hydroxy-4-propan-2-ylpiperidin-1-yl)phenyl]-2-fluorobenzonitrile is sourced from PubChem (CID 175639124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).