3-[(1S)-4-(3-piperazin-1-ylpropylamino)-1-bicyclo[3.1.0]hexanyl]benzonitrile

C20H28N4 — CID 143031878

IUPAC3-[(1S)-4-(3-piperazin-1-ylpropylamino)-1-bicyclo[3.1.0]hexanyl]benzonitrile
SMILESN#Cc1cccc([C@]23CCC(NCCCN4CCNCC4)C2C3)c1
InChIInChI=1S/C20H28N4/c21-15-16-3-1-4-17(13-16)20-6-5-19(18(20)14-20)23-7-2-10-24-11-8-22-9-12-24/h1,3-4,13,18-19,22-23H,2,5-12,14H2/t18?,19?,20-/m1/s1
InChIKeyRYTCWWSPVGBBSY-SOAGJPPSSA-N
MW324.47 g/mol
LogP1.86
Rot. Bonds6

About 3-[(1S)-4-(3-piperazin-1-ylpropylamino)-1-bicyclo[3.1.0]hexanyl]benzonitrile

3-[(1S)-4-(3-piperazin-1-ylpropylamino)-1-bicyclo[3.1.0]hexanyl]benzonitrile (PubChem CID 143031878) has the molecular formula C20H28N4 and a molecular weight of 324.47 g/mol. Its IUPAC name is 3-[(1S)-4-(3-piperazin-1-ylpropylamino)-1-bicyclo[3.1.0]hexanyl]benzonitrile.

Molecular Properties

Compound Name3-[(1S)-4-(3-piperazin-1-ylpropylamino)-1-bicyclo[3.1.0]hexanyl]benzonitrile
PubChem CID143031878
Molecular FormulaC20H28N4
Molecular Weight324.47 g/mol
Exact Mass324.23
IUPAC Name3-[(1S)-4-(3-piperazin-1-ylpropylamino)-1-bicyclo[3.1.0]hexanyl]benzonitrile
SMILESN#Cc1cccc([C@]23CCC(NCCCN4CCNCC4)C2C3)c1
InChIInChI=1S/C20H28N4/c21-15-16-3-1-4-17(13-16)20-6-5-19(18(20)14-20)23-7-2-10-24-11-8-22-9-12-24/h1,3-4,13,18-19,22-23H,2,5-12,14H2/t18?,19?,20-/m1/s1
InChIKeyRYTCWWSPVGBBSY-SOAGJPPSSA-N
XLogP1.86
TPSA51.09 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.47
LogP ≤ 51.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-[(1R,6S)-4-(3-hydroxypropylamino)-1-bicyclo[4.1.0]heptanyl]benzonitrile
CID 69139218
3-cyano-N-(3-piperazin-1-ylpropyl)benzenesulfonamide;dihydrochloride
CID 119994501
1-[5-(3-cyanophenyl)-2-bicyclo[3.1.0]hexanyl]-3-(3,5-dichlorophenyl)-1-(2-pyrrolidin-1-ylethyl)urea
CID 10238925
3-[4-[(1-methylsulfonylpiperidin-4-yl)methylamino]-1-bicyclo[4.1.0]heptanyl]benzonitrile
CID 21025195
3-(3-amino-4-fluorophenyl)-1-[(1S,2R,5S)-5-(3-cyanophenyl)-2-bicyclo[3.1.0]hexanyl]-1-(2-pyrrolidin-1-ylethyl)urea
CID 89246781
3-[(3-piperidin-1-ylpropylamino)methyl]benzonitrile
CID 28657390
6-(3-piperazin-1-ylpropylamino)pyridine-2-carbonitrile
CID 64589579
N-(4-bromobutyl)-N-[(1S,5S)-5-(3-cyanophenyl)-2-bicyclo[3.1.0]hexanyl]-methylboronamidic acid
CID 59681115
N-[3-[(1S,4R,5S)-4-[(3-chloro-4-fluorophenyl)carbamoyl-[3-(4-methylpiperazin-1-yl)propyl]amino]-1-bicyclo[3.1.0]hexanyl]phenyl]acetamide;N-[3-[(1S,4R,5S)-4-[3-(4-methylpiperazin-1-yl)propylamino]-1-bicyclo[3.1.0]hexanyl]phenyl]acetamide
CID 91462007
2-[(3R,6R)-6-(3-cyanophenyl)-3-bicyclo[4.1.0]heptanyl]-N-(3,4-difluorophenyl)-6-pyrrolidin-1-ylhex-2-enamide
CID 142251249
1-(3-methoxyphenyl)-N-(3-piperazin-1-ylpropyl)methanesulfonamide
CID 119994792
3-[1-[methyl(2-piperazin-1-ylethyl)amino]ethyl]benzonitrile
CID 63991133

Frequently Asked Questions

What is the IUPAC name of 3-[(1S)-4-(3-piperazin-1-ylpropylamino)-1-bicyclo[3.1.0]hexanyl]benzonitrile?
The IUPAC name of 3-[(1S)-4-(3-piperazin-1-ylpropylamino)-1-bicyclo[3.1.0]hexanyl]benzonitrile (CID 143031878) is 3-[(1S)-4-(3-piperazin-1-ylpropylamino)-1-bicyclo[3.1.0]hexanyl]benzonitrile.
What is the SMILES notation for 3-[(1S)-4-(3-piperazin-1-ylpropylamino)-1-bicyclo[3.1.0]hexanyl]benzonitrile?
The canonical SMILES for 3-[(1S)-4-(3-piperazin-1-ylpropylamino)-1-bicyclo[3.1.0]hexanyl]benzonitrile is N#Cc1cccc([C@]23CCC(NCCCN4CCNCC4)C2C3)c1.
What is the InChIKey of 3-[(1S)-4-(3-piperazin-1-ylpropylamino)-1-bicyclo[3.1.0]hexanyl]benzonitrile?
The InChIKey is RYTCWWSPVGBBSY-SOAGJPPSSA-N. The full InChI is InChI=1S/C20H28N4/c21-15-16-3-1-4-17(13-16)20-6-5-19(18(20)14-20)23-7-2-10-24-11-8-22-9-12-24/h1,3-4,13,18-19,22-23H,2,5-12,14H2/t18?,19?,20-/m1/s1.
What are the key properties of 3-[(1S)-4-(3-piperazin-1-ylpropylamino)-1-bicyclo[3.1.0]hexanyl]benzonitrile?
3-[(1S)-4-(3-piperazin-1-ylpropylamino)-1-bicyclo[3.1.0]hexanyl]benzonitrile has a molecular weight of 324.47 g/mol, XLogP of 1.86, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1S)-4-(3-piperazin-1-ylpropylamino)-1-bicyclo[3.1.0]hexanyl]benzonitrile is sourced from PubChem (CID 143031878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).