4-[5-tert-butyl-3-[2-[(2R)-2-hydroxy-7-azabicyclo[2.2.1]heptan-7-yl]acetyl]-2-methylpyrrol-1-yl]benzonitrile

C24H29N3O2 — CID 153386622

IUPAC4-[5-tert-butyl-3-[2-[(2R)-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(C(C)(C)C)n1-c1ccc(C#N)cc1
InChIInChI=1S/C24H29N3O2/c1-15-19(22(29)14-26-18-9-10-20(26)21(28)11-18)12-23(24(2,3)4)27(15)17-7-5-16(13-25)6-8-17/h5-8,12,18,20-21,28H,9-11,14H2,1-4H3/t18?,20?,21-/m1/s1
InChIKeyALVQORRXLVKMGB-DQVLVPHSSA-N
MW391.52 g/mol
LogP3.74
Rot. Bonds4

About 4-[5-tert-butyl-3-[2-[(2R)-2-hydroxy-7-azabicyclo[2.2.1]heptan-7-yl]acetyl]-2-methylpyrrol-1-yl]benzonitrile

4-[5-tert-butyl-3-[2-[(2R)-2-hydroxy-7-azabicyclo[2.2.1]heptan-7-yl]acetyl]-2-methylpyrrol-1-yl]benzonitrile (PubChem CID 153386622) has the molecular formula C24H29N3O2 and a molecular weight of 391.52 g/mol. Its IUPAC name is 4-[5-tert-butyl-3-[2-[(2R)-2-hydroxy-7-azabicyclo[2.2.1]heptan-7-yl]acetyl]-2-methylpyrrol-1-yl]benzonitrile.

Molecular Properties

Compound Name4-[5-tert-butyl-3-[2-[(2R)-2-hydroxy-7-azabicyclo[2.2.1]heptan-7-yl]acetyl]-2-methylpyrrol-1-yl]benzonitrile
PubChem CID153386622
Molecular FormulaC24H29N3O2
Molecular Weight391.52 g/mol
Exact Mass391.23
IUPAC Name4-[5-tert-butyl-3-[2-[(2R)-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(C(C)(C)C)n1-c1ccc(C#N)cc1
InChIInChI=1S/C24H29N3O2/c1-15-19(22(29)14-26-18-9-10-20(26)21(28)11-18)12-23(24(2,3)4)27(15)17-7-5-16(13-25)6-8-17/h5-8,12,18,20-21,28H,9-11,14H2,1-4H3/t18?,20?,21-/m1/s1
InChIKeyALVQORRXLVKMGB-DQVLVPHSSA-N
XLogP3.74
TPSA69.26 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.52
LogP ≤ 53.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-(3-(2-(4-Hydroxypiperidin-1-yl)acetyl)-2,5-dimethyl-1H-pyrrol-1-yl)benzonitrile
CID 135393505
4-[3-[2-[(2S)-2-hydroxy-7-azabicyclo[2.2.1]heptan-7-yl]acetyl]-2-methyl-5-(2,2,2-trifluoroethyl)pyrrol-1-yl]benzonitrile
CID 147625229
2,5-difluoro-4-[3-[2-[(2S)-2-hydroxy-7-azabicyclo[2.2.1]heptan-7-yl]acetyl]-2,5-dimethylpyrrol-1-yl]benzonitrile
CID 147883066
4-[3-[2-[(2S)-2-hydroxy-7-azabicyclo[2.2.1]heptan-7-yl]acetyl]-2-methyl-5-(trifluoromethyl)pyrrol-1-yl]benzonitrile
CID 156290536
3-fluoro-4-[3-[2-[(2S)-2-hydroxy-7-azabicyclo[2.2.1]heptan-7-yl]acetyl]-2,5-dimethylpyrrol-1-yl]benzonitrile
CID 156290572
4-[5-[(3,3-difluorocyclobutyl)methyl]-3-[2-[(2S)-2-hydroxy-7-azabicyclo[2.2.1]heptan-7-yl]acetyl]-2-methylpyrrol-1-yl]benzonitrile
CID 156290587
4-[5-(3-fluorocyclobutyl)-3-[2-[(2S)-2-hydroxy-7-azabicyclo[2.2.1]heptan-7-yl]acetyl]-2-methylpyrrol-1-yl]benzonitrile
CID 156290590
4-[3-chloro-2-(4-cyanobutyl)-4-[2-[(2S)-2-hydroxy-7-azabicyclo[2.2.1]heptan-7-yl]acetyl]-5-methylpyrrol-1-yl]-2-fluorobenzonitrile
CID 156290595
2-fluoro-4-[3-[2-[(2S)-2-hydroxy-7-azabicyclo[2.2.1]heptan-7-yl]acetyl]-2,5-dimethylpyrrol-1-yl]benzonitrile
CID 156290640
2,6-difluoro-4-[3-[2-[(2S)-2-hydroxy-7-azabicyclo[2.2.1]heptan-7-yl]acetyl]-2,5-dimethylpyrrol-1-yl]benzonitrile
CID 156290656
1-[1-(4-chloro-3-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-[(2S)-2-hydroxy-7-azabicyclo[2.2.1]heptan-7-yl]ethanone
CID 156290659
4-[3-fluoro-4-[2-[(2S)-2-hydroxy-7-azabicyclo[2.2.1]heptan-7-yl]acetyl]-2,5-dimethylpyrrol-1-yl]benzonitrile
CID 156290675

Frequently Asked Questions

What is the IUPAC name of 4-[5-tert-butyl-3-[2-[(2R)-2-hydroxy-7-azabicyclo[2.2.1]heptan-7-yl]acetyl]-2-methylpyrrol-1-yl]benzonitrile?
The IUPAC name of 4-[5-tert-butyl-3-[2-[(2R)-2-hydroxy-7-azabicyclo[2.2.1]heptan-7-yl]acetyl]-2-methylpyrrol-1-yl]benzonitrile (CID 153386622) is 4-[5-tert-butyl-3-[2-[(2R)-2-hydroxy-7-azabicyclo[2.2.1]heptan-7-yl]acetyl]-2-methylpyrrol-1-yl]benzonitrile.
What is the SMILES notation for 4-[5-tert-butyl-3-[2-[(2R)-2-hydroxy-7-azabicyclo[2.2.1]heptan-7-yl]acetyl]-2-methylpyrrol-1-yl]benzonitrile?
The canonical SMILES for 4-[5-tert-butyl-3-[2-[(2R)-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(C(C)(C)C)n1-c1ccc(C#N)cc1.
What is the InChIKey of 4-[5-tert-butyl-3-[2-[(2R)-2-hydroxy-7-azabicyclo[2.2.1]heptan-7-yl]acetyl]-2-methylpyrrol-1-yl]benzonitrile?
The InChIKey is ALVQORRXLVKMGB-DQVLVPHSSA-N. The full InChI is InChI=1S/C24H29N3O2/c1-15-19(22(29)14-26-18-9-10-20(26)21(28)11-18)12-23(24(2,3)4)27(15)17-7-5-16(13-25)6-8-17/h5-8,12,18,20-21,28H,9-11,14H2,1-4H3/t18?,20?,21-/m1/s1.
What are the key properties of 4-[5-tert-butyl-3-[2-[(2R)-2-hydroxy-7-azabicyclo[2.2.1]heptan-7-yl]acetyl]-2-methylpyrrol-1-yl]benzonitrile?
4-[5-tert-butyl-3-[2-[(2R)-2-hydroxy-7-azabicyclo[2.2.1]heptan-7-yl]acetyl]-2-methylpyrrol-1-yl]benzonitrile has a molecular weight of 391.52 g/mol, XLogP of 3.74, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-tert-butyl-3-[2-[(2R)-2-hydroxy-7-azabicyclo[2.2.1]heptan-7-yl]acetyl]-2-methylpyrrol-1-yl]benzonitrile is sourced from PubChem (CID 153386622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).