(E)-N-[4-[2-(6-cyano-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]cyclohexyl]-3-phenylprop-2-enamide;hydrochloride

C27H32ClN3O — CID 45260363

IUPAC(E)-N-[4-[2-(6-cyano-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]cyclohexyl]-3-phenylprop-2-enamide;hydrochloride
SMILESCl.N#Cc1ccc2c(c1)CCN(CCC1CCC(NC(=O)/C=C/c3ccccc3)CC1)C2
InChIInChI=1S/C27H31N3O.ClH/c28-19-23-6-10-25-20-30(17-15-24(25)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+;
InChIKeyBYLQYVSGOUWHOF-KJEVSKRMSA-N
MW450.03 g/mol
LogP5.12
Rot. Bonds6

About (E)-N-[4-[2-(6-cyano-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]cyclohexyl]-3-phenylprop-2-enamide;hydrochloride

(E)-N-[4-[2-(6-cyano-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]cyclohexyl]-3-phenylprop-2-enamide;hydrochloride (PubChem CID 45260363) has the molecular formula C27H32ClN3O and a molecular weight of 450.03 g/mol. Its IUPAC name is (E)-N-[4-[2-(6-cyano-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]cyclohexyl]-3-phenylprop-2-enamide;hydrochloride.

Molecular Properties

Compound Name(E)-N-[4-[2-(6-cyano-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]cyclohexyl]-3-phenylprop-2-enamide;hydrochloride
PubChem CID45260363
Molecular FormulaC27H32ClN3O
Molecular Weight450.03 g/mol
Exact Mass449.22
IUPAC Name(E)-N-[4-[2-(6-cyano-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]cyclohexyl]-3-phenylprop-2-enamide;hydrochloride
SMILESCl.N#Cc1ccc2c(c1)CCN(CCC1CCC(NC(=O)/C=C/c3ccccc3)CC1)C2
InChIInChI=1S/C27H31N3O.ClH/c28-19-23-6-10-25-20-30(17-15-24(25)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+;
InChIKeyBYLQYVSGOUWHOF-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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Frequently Asked Questions

What is the IUPAC name of (E)-N-[4-[2-(6-cyano-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]cyclohexyl]-3-phenylprop-2-enamide;hydrochloride?
The IUPAC name of (E)-N-[4-[2-(6-cyano-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]cyclohexyl]-3-phenylprop-2-enamide;hydrochloride (CID 45260363) is (E)-N-[4-[2-(6-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-(6-cyano-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]cyclohexyl]-3-phenylprop-2-enamide;hydrochloride?
The canonical SMILES for (E)-N-[4-[2-(6-cyano-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]cyclohexyl]-3-phenylprop-2-enamide;hydrochloride is Cl.N#Cc1ccc2c(c1)CCN(CCC1CCC(NC(=O)/C=C/c3ccccc3)CC1)C2.
What is the InChIKey of (E)-N-[4-[2-(6-cyano-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]cyclohexyl]-3-phenylprop-2-enamide;hydrochloride?
The InChIKey is BYLQYVSGOUWHOF-KJEVSKRMSA-N. The full InChI is InChI=1S/C27H31N3O.ClH/c28-19-23-6-10-25-20-30(17-15-24(25)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-(6-cyano-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]cyclohexyl]-3-phenylprop-2-enamide;hydrochloride?
(E)-N-[4-[2-(6-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-(6-cyano-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]cyclohexyl]-3-phenylprop-2-enamide;hydrochloride is sourced from PubChem (CID 45260363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).