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

C27H31ClFN3O — CID 45260341

IUPAC(E)-N-[4-[2-(6-cyano-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]cyclohexyl]-3-(4-fluorophenyl)prop-2-enamide;hydrochloride
SMILESCl.N#Cc1ccc2c(c1)CCN(CCC1CCC(NC(=O)/C=C/c3ccc(F)cc3)CC1)C2
InChIInChI=1S/C27H30FN3O.ClH/c28-25-8-2-20(3-9-25)6-12-27(32)30-26-10-4-21(5-11-26)13-15-31-16-14-23-17-22(18-29)1-7-24(23)19-31;/h1-3,6-9,12,17,21,26H,4-5,10-11,13-16,19H2,(H,30,32);1H/b12-6+;
InChIKeyIVNJEAWAFCTYOK-WXIWBVQFSA-N
MW468.02 g/mol
LogP5.26
Rot. Bonds6

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

(E)-N-[4-[2-(6-cyano-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]cyclohexyl]-3-(4-fluorophenyl)prop-2-enamide;hydrochloride (PubChem CID 45260341) has the molecular formula C27H31ClFN3O and a molecular weight of 468.02 g/mol. Its IUPAC name is (E)-N-[4-[2-(6-cyano-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]cyclohexyl]-3-(4-fluorophenyl)prop-2-enamide;hydrochloride.

Molecular Properties

Compound Name(E)-N-[4-[2-(6-cyano-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]cyclohexyl]-3-(4-fluorophenyl)prop-2-enamide;hydrochloride
PubChem CID45260341
Molecular FormulaC27H31ClFN3O
Molecular Weight468.02 g/mol
Exact Mass467.21
IUPAC Name(E)-N-[4-[2-(6-cyano-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]cyclohexyl]-3-(4-fluorophenyl)prop-2-enamide;hydrochloride
SMILESCl.N#Cc1ccc2c(c1)CCN(CCC1CCC(NC(=O)/C=C/c3ccc(F)cc3)CC1)C2
InChIInChI=1S/C27H30FN3O.ClH/c28-25-8-2-20(3-9-25)6-12-27(32)30-26-10-4-21(5-11-26)13-15-31-16-14-23-17-22(18-29)1-7-24(23)19-31;/h1-3,6-9,12,17,21,26H,4-5,10-11,13-16,19H2,(H,30,32);1H/b12-6+;
InChIKeyIVNJEAWAFCTYOK-WXIWBVQFSA-N
XLogP5.26
TPSA56.13 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.02
LogP ≤ 55.26
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-(4-fluorophenyl)prop-2-enamide;hydrochloride?
The IUPAC name of (E)-N-[4-[2-(6-cyano-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]cyclohexyl]-3-(4-fluorophenyl)prop-2-enamide;hydrochloride (CID 45260341) is (E)-N-[4-[2-(6-cyano-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]cyclohexyl]-3-(4-fluorophenyl)prop-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-(4-fluorophenyl)prop-2-enamide;hydrochloride?
The canonical SMILES for (E)-N-[4-[2-(6-cyano-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]cyclohexyl]-3-(4-fluorophenyl)prop-2-enamide;hydrochloride is Cl.N#Cc1ccc2c(c1)CCN(CCC1CCC(NC(=O)/C=C/c3ccc(F)cc3)CC1)C2.
What is the InChIKey of (E)-N-[4-[2-(6-cyano-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]cyclohexyl]-3-(4-fluorophenyl)prop-2-enamide;hydrochloride?
The InChIKey is IVNJEAWAFCTYOK-WXIWBVQFSA-N. The full InChI is InChI=1S/C27H30FN3O.ClH/c28-25-8-2-20(3-9-25)6-12-27(32)30-26-10-4-21(5-11-26)13-15-31-16-14-23-17-22(18-29)1-7-24(23)19-31;/h1-3,6-9,12,17,21,26H,4-5,10-11,13-16,19H2,(H,30,32);1H/b12-6+;.
What are the key properties of (E)-N-[4-[2-(6-cyano-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]cyclohexyl]-3-(4-fluorophenyl)prop-2-enamide;hydrochloride?
(E)-N-[4-[2-(6-cyano-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]cyclohexyl]-3-(4-fluorophenyl)prop-2-enamide;hydrochloride has a molecular weight of 468.02 g/mol, XLogP of 5.26, 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-(4-fluorophenyl)prop-2-enamide;hydrochloride is sourced from PubChem (CID 45260341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).