4-[5-[(3-cyanocyclobutyl)methyl]-3-[2-[(2S)-2-hydroxy-7-azabicyclo[2.2.1]heptan-7-yl]acetyl]-2-methylpyrrol-1-yl]benzonitrile

C26H28N4O2 — CID 152951067

IUPAC4-[5-[(3-cyanocyclobutyl)methyl]-3-[2-[(2S)-2-hydroxy-7-azabicyclo[2.2.1]heptan-7-yl]acetyl]-2-methylpyrrol-1-yl]benzonitrile
SMILESCc1c(C(=O)CN2C3CCC2[C@@H](O)C3)cc(CC2CC(C#N)C2)n1-c1ccc(C#N)cc1
InChIInChI=1S/C26H28N4O2/c1-16-23(26(32)15-29-21-6-7-24(29)25(31)12-21)11-22(10-18-8-19(9-18)14-28)30(16)20-4-2-17(13-27)3-5-20/h2-5,11,18-19,21,24-25,31H,6-10,12,15H2,1H3/t18?,19?,21?,24?,25-/m0/s1
InChIKeyUOSHLWUFYYVZCT-GFAXSRTMSA-N
MW428.54 g/mol
LogP3.53
Rot. Bonds6

About 4-[5-[(3-cyanocyclobutyl)methyl]-3-[2-[(2S)-2-hydroxy-7-azabicyclo[2.2.1]heptan-7-yl]acetyl]-2-methylpyrrol-1-yl]benzonitrile

4-[5-[(3-cyanocyclobutyl)methyl]-3-[2-[(2S)-2-hydroxy-7-azabicyclo[2.2.1]heptan-7-yl]acetyl]-2-methylpyrrol-1-yl]benzonitrile (PubChem CID 152951067) has the molecular formula C26H28N4O2 and a molecular weight of 428.54 g/mol. Its IUPAC name is 4-[5-[(3-cyanocyclobutyl)methyl]-3-[2-[(2S)-2-hydroxy-7-azabicyclo[2.2.1]heptan-7-yl]acetyl]-2-methylpyrrol-1-yl]benzonitrile.

Molecular Properties

Compound Name4-[5-[(3-cyanocyclobutyl)methyl]-3-[2-[(2S)-2-hydroxy-7-azabicyclo[2.2.1]heptan-7-yl]acetyl]-2-methylpyrrol-1-yl]benzonitrile
PubChem CID152951067
Molecular FormulaC26H28N4O2
Molecular Weight428.54 g/mol
Exact Mass428.22
IUPAC Name4-[5-[(3-cyanocyclobutyl)methyl]-3-[2-[(2S)-2-hydroxy-7-azabicyclo[2.2.1]heptan-7-yl]acetyl]-2-methylpyrrol-1-yl]benzonitrile
SMILESCc1c(C(=O)CN2C3CCC2[C@@H](O)C3)cc(CC2CC(C#N)C2)n1-c1ccc(C#N)cc1
InChIInChI=1S/C26H28N4O2/c1-16-23(26(32)15-29-21-6-7-24(29)25(31)12-21)11-22(10-18-8-19(9-18)14-28)30(16)20-4-2-17(13-27)3-5-20/h2-5,11,18-19,21,24-25,31H,6-10,12,15H2,1H3/t18?,19?,21?,24?,25-/m0/s1
InChIKeyUOSHLWUFYYVZCT-GFAXSRTMSA-N
XLogP3.53
TPSA93.05 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.54
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[5-[(3-cyanocyclobutyl)methyl]-3-[2-[(2S)-2-hydroxy-7-azabicyclo[2.2.1]heptan-7-yl]acetyl]-2-methylpyrrol-1-yl]benzonitrile?
The IUPAC name of 4-[5-[(3-cyanocyclobutyl)methyl]-3-[2-[(2S)-2-hydroxy-7-azabicyclo[2.2.1]heptan-7-yl]acetyl]-2-methylpyrrol-1-yl]benzonitrile (CID 152951067) is 4-[5-[(3-cyanocyclobutyl)methyl]-3-[2-[(2S)-2-hydroxy-7-azabicyclo[2.2.1]heptan-7-yl]acetyl]-2-methylpyrrol-1-yl]benzonitrile.
What is the SMILES notation for 4-[5-[(3-cyanocyclobutyl)methyl]-3-[2-[(2S)-2-hydroxy-7-azabicyclo[2.2.1]heptan-7-yl]acetyl]-2-methylpyrrol-1-yl]benzonitrile?
The canonical SMILES for 4-[5-[(3-cyanocyclobutyl)methyl]-3-[2-[(2S)-2-hydroxy-7-azabicyclo[2.2.1]heptan-7-yl]acetyl]-2-methylpyrrol-1-yl]benzonitrile is Cc1c(C(=O)CN2C3CCC2[C@@H](O)C3)cc(CC2CC(C#N)C2)n1-c1ccc(C#N)cc1.
What is the InChIKey of 4-[5-[(3-cyanocyclobutyl)methyl]-3-[2-[(2S)-2-hydroxy-7-azabicyclo[2.2.1]heptan-7-yl]acetyl]-2-methylpyrrol-1-yl]benzonitrile?
The InChIKey is UOSHLWUFYYVZCT-GFAXSRTMSA-N. The full InChI is InChI=1S/C26H28N4O2/c1-16-23(26(32)15-29-21-6-7-24(29)25(31)12-21)11-22(10-18-8-19(9-18)14-28)30(16)20-4-2-17(13-27)3-5-20/h2-5,11,18-19,21,24-25,31H,6-10,12,15H2,1H3/t18?,19?,21?,24?,25-/m0/s1.
What are the key properties of 4-[5-[(3-cyanocyclobutyl)methyl]-3-[2-[(2S)-2-hydroxy-7-azabicyclo[2.2.1]heptan-7-yl]acetyl]-2-methylpyrrol-1-yl]benzonitrile?
4-[5-[(3-cyanocyclobutyl)methyl]-3-[2-[(2S)-2-hydroxy-7-azabicyclo[2.2.1]heptan-7-yl]acetyl]-2-methylpyrrol-1-yl]benzonitrile has a molecular weight of 428.54 g/mol, XLogP of 3.53, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[(3-cyanocyclobutyl)methyl]-3-[2-[(2S)-2-hydroxy-7-azabicyclo[2.2.1]heptan-7-yl]acetyl]-2-methylpyrrol-1-yl]benzonitrile is sourced from PubChem (CID 152951067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).