3-[(1R,6S)-4-(3-hydroxypropylamino)-1-bicyclo[4.1.0]heptanyl]benzonitrile

C17H22N2O — CID 69139218

IUPAC3-[(1R,6S)-4-(3-hydroxypropylamino)-1-bicyclo[4.1.0]heptanyl]benzonitrile
SMILESN#Cc1cccc([C@@]23CCC(NCCCO)C[C@@H]2C3)c1
InChIInChI=1S/C17H22N2O/c18-12-13-3-1-4-14(9-13)17-6-5-16(10-15(17)11-17)19-7-2-8-20/h1,3-4,9,15-16,19-20H,2,5-8,10-11H2/t15-,16?,17+/m1/s1
InChIKeyRGGWWLDUPGMMKM-SKQWJGTPSA-N
MW270.38 g/mol
LogP2.34
Rot. Bonds5

About 3-[(1R,6S)-4-(3-hydroxypropylamino)-1-bicyclo[4.1.0]heptanyl]benzonitrile

3-[(1R,6S)-4-(3-hydroxypropylamino)-1-bicyclo[4.1.0]heptanyl]benzonitrile (PubChem CID 69139218) has the molecular formula C17H22N2O and a molecular weight of 270.38 g/mol. Its IUPAC name is 3-[(1R,6S)-4-(3-hydroxypropylamino)-1-bicyclo[4.1.0]heptanyl]benzonitrile.

Molecular Properties

Compound Name3-[(1R,6S)-4-(3-hydroxypropylamino)-1-bicyclo[4.1.0]heptanyl]benzonitrile
PubChem CID69139218
Molecular FormulaC17H22N2O
Molecular Weight270.38 g/mol
Exact Mass270.17
IUPAC Name3-[(1R,6S)-4-(3-hydroxypropylamino)-1-bicyclo[4.1.0]heptanyl]benzonitrile
SMILESN#Cc1cccc([C@@]23CCC(NCCCO)C[C@@H]2C3)c1
InChIInChI=1S/C17H22N2O/c18-12-13-3-1-4-14(9-13)17-6-5-16(10-15(17)11-17)19-7-2-8-20/h1,3-4,9,15-16,19-20H,2,5-8,10-11H2/t15-,16?,17+/m1/s1
InChIKeyRGGWWLDUPGMMKM-SKQWJGTPSA-N
XLogP2.34
TPSA56.05 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.38
LogP ≤ 52.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-[4-[(1-methylsulfonylpiperidin-4-yl)methylamino]-1-bicyclo[4.1.0]heptanyl]benzonitrile
CID 21025195
3-[(1S)-4-(3-piperazin-1-ylpropylamino)-1-bicyclo[3.1.0]hexanyl]benzonitrile
CID 143031878
3-(3-cyanophenyl)-1-[(6S)-6-(3-cyanophenyl)-3-bicyclo[4.1.0]heptanyl]-1-[2-[di(propan-2-yl)amino]ethyl]urea
CID 52949955
ethene;3-(4-oxo-1-bicyclo[4.1.0]heptanyl)benzonitrile
CID 69141911
1-[(3S,6S)-6-(3-cyanophenyl)-3-bicyclo[4.1.0]heptanyl]-1-[2-[di(propan-2-yl)amino]ethyl]-3-thiophen-3-ylurea
CID 59681208
1-[6-(3-cyanophenyl)-3-bicyclo[4.1.0]heptanyl]-3-[4-fluoro-3-(trifluoromethyl)phenyl]-1-(2-pyrrolidin-1-ylethyl)urea
CID 72647165
1-[(3R,6S)-6-(3-cyanophenyl)-3-bicyclo[4.1.0]heptanyl]-3-(3-fluorophenyl)-1-[3-[(3S)-3-fluoropyrrolidin-1-yl]propyl]urea
CID 59681292
1-[(3R,6S)-6-(3-cyanophenyl)-3-bicyclo[4.1.0]heptanyl]-3-(3-fluorophenyl)-1-[3-[(3S)-3-hydroxypyrrolidin-1-yl]propyl]urea
CID 59681145
1-[(3R,6R)-6-(3-cyanophenyl)-3-bicyclo[4.1.0]heptanyl]-3-(3,4-difluorophenyl)-1-[3-[(3R)-3-hydroxypyrrolidin-1-yl]propyl]urea
CID 59681151
1-[(3R,6S)-6-(3-cyanophenyl)-3-bicyclo[4.1.0]heptanyl]-1-[2-(4,4-difluoropiperidin-1-yl)ethyl]-3-[4-fluoro-3-(trifluoromethyl)phenyl]urea
CID 59681155
3-(4-hydroxybutylamino)-1-phenylcyclobutane-1-carbonitrile
CID 106840979
2-[(3R,6R)-6-(3-cyanophenyl)-3-bicyclo[4.1.0]heptanyl]-N-(3,4-difluorophenyl)-6-pyrrolidin-1-ylhex-2-enamide
CID 142251249

Frequently Asked Questions

What is the IUPAC name of 3-[(1R,6S)-4-(3-hydroxypropylamino)-1-bicyclo[4.1.0]heptanyl]benzonitrile?
The IUPAC name of 3-[(1R,6S)-4-(3-hydroxypropylamino)-1-bicyclo[4.1.0]heptanyl]benzonitrile (CID 69139218) is 3-[(1R,6S)-4-(3-hydroxypropylamino)-1-bicyclo[4.1.0]heptanyl]benzonitrile.
What is the SMILES notation for 3-[(1R,6S)-4-(3-hydroxypropylamino)-1-bicyclo[4.1.0]heptanyl]benzonitrile?
The canonical SMILES for 3-[(1R,6S)-4-(3-hydroxypropylamino)-1-bicyclo[4.1.0]heptanyl]benzonitrile is N#Cc1cccc([C@@]23CCC(NCCCO)C[C@@H]2C3)c1.
What is the InChIKey of 3-[(1R,6S)-4-(3-hydroxypropylamino)-1-bicyclo[4.1.0]heptanyl]benzonitrile?
The InChIKey is RGGWWLDUPGMMKM-SKQWJGTPSA-N. The full InChI is InChI=1S/C17H22N2O/c18-12-13-3-1-4-14(9-13)17-6-5-16(10-15(17)11-17)19-7-2-8-20/h1,3-4,9,15-16,19-20H,2,5-8,10-11H2/t15-,16?,17+/m1/s1.
What are the key properties of 3-[(1R,6S)-4-(3-hydroxypropylamino)-1-bicyclo[4.1.0]heptanyl]benzonitrile?
3-[(1R,6S)-4-(3-hydroxypropylamino)-1-bicyclo[4.1.0]heptanyl]benzonitrile has a molecular weight of 270.38 g/mol, XLogP of 2.34, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1R,6S)-4-(3-hydroxypropylamino)-1-bicyclo[4.1.0]heptanyl]benzonitrile is sourced from PubChem (CID 69139218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).