(Z)-3-(3-cyanophenyl)-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]prop-2-enamide

C22H23N3O — CID 97455084

IUPAC(Z)-3-(3-cyanophenyl)-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]prop-2-enamide
SMILESN#Cc1cccc(/C=C\C(=O)NCCCN2CCc3ccccc3C2)c1
InChIInChI=1S/C22H23N3O/c23-16-19-6-3-5-18(15-19)9-10-22(26)24-12-4-13-25-14-11-20-7-1-2-8-21(20)17-25/h1-3,5-10,15H,4,11-14,17H2,(H,24,26)/b10-9-
InChIKeyQARVGGRVJZLAIO-KTKRTIGZSA-N
MW345.45 g/mol
LogP3.14
Rot. Bonds6

About (Z)-3-(3-cyanophenyl)-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]prop-2-enamide

(Z)-3-(3-cyanophenyl)-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]prop-2-enamide (PubChem CID 97455084) has the molecular formula C22H23N3O and a molecular weight of 345.45 g/mol. Its IUPAC name is (Z)-3-(3-cyanophenyl)-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]prop-2-enamide.

Molecular Properties

Compound Name(Z)-3-(3-cyanophenyl)-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]prop-2-enamide
PubChem CID97455084
Molecular FormulaC22H23N3O
Molecular Weight345.45 g/mol
Exact Mass345.18
IUPAC Name(Z)-3-(3-cyanophenyl)-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]prop-2-enamide
SMILESN#Cc1cccc(/C=C\C(=O)NCCCN2CCc3ccccc3C2)c1
InChIInChI=1S/C22H23N3O/c23-16-19-6-3-5-18(15-19)9-10-22(26)24-12-4-13-25-14-11-20-7-1-2-8-21(20)17-25/h1-3,5-10,15H,4,11-14,17H2,(H,24,26)/b10-9-
InChIKeyQARVGGRVJZLAIO-KTKRTIGZSA-N
XLogP3.14
TPSA56.13 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.45
LogP ≤ 53.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(E)-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-3-(3-nitrophenyl)prop-2-enamide
CID 39614402
(E)-3-(3-cyanophenyl)-N-(3-hydroxypropyl)prop-2-enamide
CID 43428090
(E)-N-[4-(7-cyano-3,4-dihydro-1H-isoquinolin-2-yl)butyl]-3-(1H-indol-5-yl)prop-2-enamide
CID 22132504
(E)-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-3-(1,3-thiazol-2-yl)prop-2-enamide
CID 51089112
3-(3-chlorophenyl)-N-[3-[4-[3-[3-(3-chlorophenyl)prop-2-enoylamino]propyl]piperazin-1-yl]propyl]prop-2-enamide
CID 3586028
(E)-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-3-(3-fluoro-4-methoxyphenyl)prop-2-enamide
CID 37496007
2-amino-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]acetamide
CID 112708220
(E)-N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)but-2-ynyl]-3-phenylprop-2-enamide
CID 56766035
(E)-3-(3-aminophenyl)-N-(3-pyrrolidin-1-ylpropyl)prop-2-enamide
CID 115342775
(2R)-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-2-[[(E)-3-phenylprop-2-enoyl]amino]propanamide
CID 37496509
4-cyano-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]benzamide
CID 38552982
3-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propoxy]benzonitrile
CID 112824313

Frequently Asked Questions

What is the IUPAC name of (Z)-3-(3-cyanophenyl)-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]prop-2-enamide?
The IUPAC name of (Z)-3-(3-cyanophenyl)-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]prop-2-enamide (CID 97455084) is (Z)-3-(3-cyanophenyl)-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]prop-2-enamide.
What is the SMILES notation for (Z)-3-(3-cyanophenyl)-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]prop-2-enamide?
The canonical SMILES for (Z)-3-(3-cyanophenyl)-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]prop-2-enamide is N#Cc1cccc(/C=C\C(=O)NCCCN2CCc3ccccc3C2)c1.
What is the InChIKey of (Z)-3-(3-cyanophenyl)-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]prop-2-enamide?
The InChIKey is QARVGGRVJZLAIO-KTKRTIGZSA-N. The full InChI is InChI=1S/C22H23N3O/c23-16-19-6-3-5-18(15-19)9-10-22(26)24-12-4-13-25-14-11-20-7-1-2-8-21(20)17-25/h1-3,5-10,15H,4,11-14,17H2,(H,24,26)/b10-9-.
What are the key properties of (Z)-3-(3-cyanophenyl)-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]prop-2-enamide?
(Z)-3-(3-cyanophenyl)-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]prop-2-enamide has a molecular weight of 345.45 g/mol, XLogP of 3.14, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-(3-cyanophenyl)-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]prop-2-enamide is sourced from PubChem (CID 97455084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).