(E)-N-[4-[2-(7-cyano-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]cyclohexyl]-3-phenylprop-2-enamide;hydrochloride

C27H32ClN3O — CID 45260372

IUPAC(E)-N-[4-[2-(7-cyano-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]cyclohexyl]-3-phenylprop-2-enamide;hydrochloride
SMILESCl.N#Cc1ccc2c(c1)CN(CCC1CCC(NC(=O)/C=C/c3ccccc3)CC1)CC2
InChIInChI=1S/C27H31N3O.ClH/c28-19-23-6-10-24-15-17-30(20-25(24)18-23)16-14-22-7-11-26(12-8-22)29-27(31)13-9-21-4-2-1-3-5-21;/h1-6,9-10,13,18,22,26H,7-8,11-12,14-17,20H2,(H,29,31);1H/b13-9+;
InChIKeyZZHVRXFTAGBDQH-KJEVSKRMSA-N
MW450.03 g/mol
LogP5.12
Rot. Bonds6

About (E)-N-[4-[2-(7-cyano-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]cyclohexyl]-3-phenylprop-2-enamide;hydrochloride

(E)-N-[4-[2-(7-cyano-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]cyclohexyl]-3-phenylprop-2-enamide;hydrochloride (PubChem CID 45260372) has the molecular formula C27H32ClN3O and a molecular weight of 450.03 g/mol. Its IUPAC name is (E)-N-[4-[2-(7-cyano-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]cyclohexyl]-3-phenylprop-2-enamide;hydrochloride.

Molecular Properties

Compound Name(E)-N-[4-[2-(7-cyano-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]cyclohexyl]-3-phenylprop-2-enamide;hydrochloride
PubChem CID45260372
Molecular FormulaC27H32ClN3O
Molecular Weight450.03 g/mol
Exact Mass449.22
IUPAC Name(E)-N-[4-[2-(7-cyano-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]cyclohexyl]-3-phenylprop-2-enamide;hydrochloride
SMILESCl.N#Cc1ccc2c(c1)CN(CCC1CCC(NC(=O)/C=C/c3ccccc3)CC1)CC2
InChIInChI=1S/C27H31N3O.ClH/c28-19-23-6-10-24-15-17-30(20-25(24)18-23)16-14-22-7-11-26(12-8-22)29-27(31)13-9-21-4-2-1-3-5-21;/h1-6,9-10,13,18,22,26H,7-8,11-12,14-17,20H2,(H,29,31);1H/b13-9+;
InChIKeyZZHVRXFTAGBDQH-KJEVSKRMSA-N
XLogP5.12
TPSA56.13 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.03
LogP ≤ 55.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

((E)-N-4-(1,2,3,4-tetrahydroisoquinolin-2-yl)butyl)-3-phenylacrylamide
CID 10065496
(E)-N-[4-[2-(7-cyano-1,2,4,5-tetrahydro-3-benzazepin-3-yl)ethyl]cyclohexyl]-3-(3-fluorophenyl)prop-2-enamide
CID 9889735
(E)-N-[4-[2-(7-cyano-1,2,4,5-tetrahydro-3-benzazepin-3-yl)ethyl]cyclohexyl]-3-(2-fluorophenyl)prop-2-enamide
CID 9889736
(E)-N-[4-[2-(7-cyano-1,2,4,5-tetrahydro-3-benzazepin-3-yl)ethyl]cyclohexyl]-3-(4-fluorophenyl)prop-2-enamide
CID 12049911
N-[4-[(5-cyano-1,2,3,4-tetrahydronaphthalen-2-yl)-propylamino]butyl]-4-phenylbenzamide
CID 19592159
(E)-N-[4-[2-(5-cyano-1,3-dihydroisoindol-2-yl)ethyl]cyclohexyl]-3-(4-fluorophenyl)prop-2-enamide
CID 9953774
4-[2-Oxo-2-(10-oxo-2,11-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8-trien-2-yl)ethyl]benzonitrile
CID 24772009
(E)-N-[4-[4-(2,6-dimethylphenyl)piperidin-1-yl]cyclohexyl]-3-phenylprop-2-enamide
CID 44524823
(E)-3-(3,4-dimethylphenyl)-N-[4-[4-(2-methylphenyl)piperidin-1-yl]cyclohexyl]prop-2-enamide
CID 44525820
4-(4-cyanophenyl)-N-[4-[4-(1-ethenyl-5,6,7,8-tetrahydronaphthalen-2-yl)piperidin-1-yl]butyl]benzamide
CID 44528631
N-[4-(7-cyano-3,4-dihydro-1H-isoquinolin-2-yl)butyl]-4-phenylbenzamide;hydrochloride
CID 44533200
(E)-N-[4-[2-(6-cyano-4,4-dimethyl-1,3-dihydroisoquinolin-2-yl)ethyl]cyclohexyl]-3-(2,4-difluorophenyl)prop-2-enamide;hydrochloride
CID 44533632

Frequently Asked Questions

What is the IUPAC name of (E)-N-[4-[2-(7-cyano-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]cyclohexyl]-3-phenylprop-2-enamide;hydrochloride?
The IUPAC name of (E)-N-[4-[2-(7-cyano-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]cyclohexyl]-3-phenylprop-2-enamide;hydrochloride (CID 45260372) is (E)-N-[4-[2-(7-cyano-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]cyclohexyl]-3-phenylprop-2-enamide;hydrochloride.
What is the SMILES notation for (E)-N-[4-[2-(7-cyano-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]cyclohexyl]-3-phenylprop-2-enamide;hydrochloride?
The canonical SMILES for (E)-N-[4-[2-(7-cyano-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]cyclohexyl]-3-phenylprop-2-enamide;hydrochloride is Cl.N#Cc1ccc2c(c1)CN(CCC1CCC(NC(=O)/C=C/c3ccccc3)CC1)CC2.
What is the InChIKey of (E)-N-[4-[2-(7-cyano-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]cyclohexyl]-3-phenylprop-2-enamide;hydrochloride?
The InChIKey is ZZHVRXFTAGBDQH-KJEVSKRMSA-N. The full InChI is InChI=1S/C27H31N3O.ClH/c28-19-23-6-10-24-15-17-30(20-25(24)18-23)16-14-22-7-11-26(12-8-22)29-27(31)13-9-21-4-2-1-3-5-21;/h1-6,9-10,13,18,22,26H,7-8,11-12,14-17,20H2,(H,29,31);1H/b13-9+;.
What are the key properties of (E)-N-[4-[2-(7-cyano-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]cyclohexyl]-3-phenylprop-2-enamide;hydrochloride?
(E)-N-[4-[2-(7-cyano-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]cyclohexyl]-3-phenylprop-2-enamide;hydrochloride has a molecular weight of 450.03 g/mol, XLogP of 5.12, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[4-[2-(7-cyano-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]cyclohexyl]-3-phenylprop-2-enamide;hydrochloride is sourced from PubChem (CID 45260372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).