(E)-N-[4-[2-(6-cyano-4,4-dimethyl-1,3-dihydroisoquinolin-2-yl)ethyl]cyclohexyl]-3-(2,4-difluorophenyl)prop-2-enamide;hydrochloride

C29H34ClF2N3O — CID 44533632

IUPAC(E)-N-[4-[2-(6-cyano-4,4-dimethyl-1,3-dihydroisoquinolin-2-yl)ethyl]cyclohexyl]-3-(2,4-difluorophenyl)prop-2-enamide;hydrochloride
SMILESCC1(C)CN(CCC2CCC(NC(=O)/C=C/c3ccc(F)cc3F)CC2)Cc2ccc(C#N)cc21.Cl
InChIInChI=1S/C29H33F2N3O.ClH/c1-29(2)19-34(18-23-6-3-21(17-32)15-26(23)29)14-13-20-4-10-25(11-5-20)33-28(35)12-8-22-7-9-24(30)16-27(22)31;/h3,6-9,12,15-16,20,25H,4-5,10-11,13-14,18-19H2,1-2H3,(H,33,35);1H/b12-8+;
InChIKeyBGBUHCBKNKYZJY-MXZHIVQLSA-N
MW514.06 g/mol
LogP6.13
Rot. Bonds6

About (E)-N-[4-[2-(6-cyano-4,4-dimethyl-1,3-dihydroisoquinolin-2-yl)ethyl]cyclohexyl]-3-(2,4-difluorophenyl)prop-2-enamide;hydrochloride

(E)-N-[4-[2-(6-cyano-4,4-dimethyl-1,3-dihydroisoquinolin-2-yl)ethyl]cyclohexyl]-3-(2,4-difluorophenyl)prop-2-enamide;hydrochloride (PubChem CID 44533632) has the molecular formula C29H34ClF2N3O and a molecular weight of 514.06 g/mol. Its IUPAC name is (E)-N-[4-[2-(6-cyano-4,4-dimethyl-1,3-dihydroisoquinolin-2-yl)ethyl]cyclohexyl]-3-(2,4-difluorophenyl)prop-2-enamide;hydrochloride.

Molecular Properties

Compound Name(E)-N-[4-[2-(6-cyano-4,4-dimethyl-1,3-dihydroisoquinolin-2-yl)ethyl]cyclohexyl]-3-(2,4-difluorophenyl)prop-2-enamide;hydrochloride
PubChem CID44533632
Molecular FormulaC29H34ClF2N3O
Molecular Weight514.06 g/mol
Exact Mass513.24
IUPAC Name(E)-N-[4-[2-(6-cyano-4,4-dimethyl-1,3-dihydroisoquinolin-2-yl)ethyl]cyclohexyl]-3-(2,4-difluorophenyl)prop-2-enamide;hydrochloride
SMILESCC1(C)CN(CCC2CCC(NC(=O)/C=C/c3ccc(F)cc3F)CC2)Cc2ccc(C#N)cc21.Cl
InChIInChI=1S/C29H33F2N3O.ClH/c1-29(2)19-34(18-23-6-3-21(17-32)15-26(23)29)14-13-20-4-10-25(11-5-20)33-28(35)12-8-22-7-9-24(30)16-27(22)31;/h3,6-9,12,15-16,20,25H,4-5,10-11,13-14,18-19H2,1-2H3,(H,33,35);1H/b12-8+;
InChIKeyBGBUHCBKNKYZJY-MXZHIVQLSA-N
XLogP6.13
TPSA56.13 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.06
LogP ≤ 56.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (E)-N-[4-[2-(6-cyano-4,4-dimethyl-1,3-dihydroisoquinolin-2-yl)ethyl]cyclohexyl]-3-(2,4-difluorophenyl)prop-2-enamide;hydrochloride with MolForge

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Frequently Asked Questions

What is the IUPAC name of (E)-N-[4-[2-(6-cyano-4,4-dimethyl-1,3-dihydroisoquinolin-2-yl)ethyl]cyclohexyl]-3-(2,4-difluorophenyl)prop-2-enamide;hydrochloride?
The IUPAC name of (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) is (E)-N-[4-[2-(6-cyano-4,4-dimethyl-1,3-dihydroisoquinolin-2-yl)ethyl]cyclohexyl]-3-(2,4-difluorophenyl)prop-2-enamide;hydrochloride.
What is the SMILES notation for (E)-N-[4-[2-(6-cyano-4,4-dimethyl-1,3-dihydroisoquinolin-2-yl)ethyl]cyclohexyl]-3-(2,4-difluorophenyl)prop-2-enamide;hydrochloride?
The canonical SMILES for (E)-N-[4-[2-(6-cyano-4,4-dimethyl-1,3-dihydroisoquinolin-2-yl)ethyl]cyclohexyl]-3-(2,4-difluorophenyl)prop-2-enamide;hydrochloride is CC1(C)CN(CCC2CCC(NC(=O)/C=C/c3ccc(F)cc3F)CC2)Cc2ccc(C#N)cc21.Cl.
What is the InChIKey of (E)-N-[4-[2-(6-cyano-4,4-dimethyl-1,3-dihydroisoquinolin-2-yl)ethyl]cyclohexyl]-3-(2,4-difluorophenyl)prop-2-enamide;hydrochloride?
The InChIKey is BGBUHCBKNKYZJY-MXZHIVQLSA-N. The full InChI is InChI=1S/C29H33F2N3O.ClH/c1-29(2)19-34(18-23-6-3-21(17-32)15-26(23)29)14-13-20-4-10-25(11-5-20)33-28(35)12-8-22-7-9-24(30)16-27(22)31;/h3,6-9,12,15-16,20,25H,4-5,10-11,13-14,18-19H2,1-2H3,(H,33,35);1H/b12-8+;.
What are the key properties of (E)-N-[4-[2-(6-cyano-4,4-dimethyl-1,3-dihydroisoquinolin-2-yl)ethyl]cyclohexyl]-3-(2,4-difluorophenyl)prop-2-enamide;hydrochloride?
(E)-N-[4-[2-(6-cyano-4,4-dimethyl-1,3-dihydroisoquinolin-2-yl)ethyl]cyclohexyl]-3-(2,4-difluorophenyl)prop-2-enamide;hydrochloride has a molecular weight of 514.06 g/mol, XLogP of 6.13, 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-4,4-dimethyl-1,3-dihydroisoquinolin-2-yl)ethyl]cyclohexyl]-3-(2,4-difluorophenyl)prop-2-enamide;hydrochloride is sourced from PubChem (CID 44533632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).