(E)-3-[3-(cyclohexen-1-yl)isoquinolin-4-yl]-N,N-dimethylprop-2-enamide

C20H22N2O — CID 134913490

IUPAC(E)-3-[3-(cyclohexen-1-yl)isoquinolin-4-yl]-N,N-dimethylprop-2-enamide
SMILESCN(C)C(=O)/C=C/c1c(C2=CCCCC2)ncc2ccccc12
InChIInChI=1S/C20H22N2O/c1-22(2)19(23)13-12-18-17-11-7-6-10-16(17)14-21-20(18)15-8-4-3-5-9-15/h6-8,10-14H,3-5,9H2,1-2H3/b13-12+
InChIKeyPXAIFBICDSWRDI-OUKQBFOZSA-N
MW306.41 g/mol
LogP4.29
Rot. Bonds3

About (E)-3-[3-(cyclohexen-1-yl)isoquinolin-4-yl]-N,N-dimethylprop-2-enamide

(E)-3-[3-(cyclohexen-1-yl)isoquinolin-4-yl]-N,N-dimethylprop-2-enamide (PubChem CID 134913490) has the molecular formula C20H22N2O and a molecular weight of 306.41 g/mol. Its IUPAC name is (E)-3-[3-(cyclohexen-1-yl)isoquinolin-4-yl]-N,N-dimethylprop-2-enamide.

Molecular Properties

Compound Name(E)-3-[3-(cyclohexen-1-yl)isoquinolin-4-yl]-N,N-dimethylprop-2-enamide
PubChem CID134913490
Molecular FormulaC20H22N2O
Molecular Weight306.41 g/mol
Exact Mass306.17
IUPAC Name(E)-3-[3-(cyclohexen-1-yl)isoquinolin-4-yl]-N,N-dimethylprop-2-enamide
SMILESCN(C)C(=O)/C=C/c1c(C2=CCCCC2)ncc2ccccc12
InChIInChI=1S/C20H22N2O/c1-22(2)19(23)13-12-18-17-11-7-6-10-16(17)14-21-20(18)15-8-4-3-5-9-15/h6-8,10-14H,3-5,9H2,1-2H3/b13-12+
InChIKeyPXAIFBICDSWRDI-OUKQBFOZSA-N
XLogP4.29
TPSA33.20 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.41
LogP ≤ 54.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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)-3-[3-(cyclohexen-1-yl)isoquinolin-4-yl]-N,N-dimethylprop-2-enamide?
The IUPAC name of (E)-3-[3-(cyclohexen-1-yl)isoquinolin-4-yl]-N,N-dimethylprop-2-enamide (CID 134913490) is (E)-3-[3-(cyclohexen-1-yl)isoquinolin-4-yl]-N,N-dimethylprop-2-enamide.
What is the SMILES notation for (E)-3-[3-(cyclohexen-1-yl)isoquinolin-4-yl]-N,N-dimethylprop-2-enamide?
The canonical SMILES for (E)-3-[3-(cyclohexen-1-yl)isoquinolin-4-yl]-N,N-dimethylprop-2-enamide is CN(C)C(=O)/C=C/c1c(C2=CCCCC2)ncc2ccccc12.
What is the InChIKey of (E)-3-[3-(cyclohexen-1-yl)isoquinolin-4-yl]-N,N-dimethylprop-2-enamide?
The InChIKey is PXAIFBICDSWRDI-OUKQBFOZSA-N. The full InChI is InChI=1S/C20H22N2O/c1-22(2)19(23)13-12-18-17-11-7-6-10-16(17)14-21-20(18)15-8-4-3-5-9-15/h6-8,10-14H,3-5,9H2,1-2H3/b13-12+.
What are the key properties of (E)-3-[3-(cyclohexen-1-yl)isoquinolin-4-yl]-N,N-dimethylprop-2-enamide?
(E)-3-[3-(cyclohexen-1-yl)isoquinolin-4-yl]-N,N-dimethylprop-2-enamide has a molecular weight of 306.41 g/mol, XLogP of 4.29, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[3-(cyclohexen-1-yl)isoquinolin-4-yl]-N,N-dimethylprop-2-enamide is sourced from PubChem (CID 134913490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).