methyl 3-[3-(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)prop-2-enoylamino]benzoate

C21H22N2O3 — CID 54342998

IUPACmethyl 3-[3-(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)prop-2-enoylamino]benzoate
SMILESCOC(=O)c1cccc(NC(=O)C=Cc2ccc3c(c2)CN(C)CC3)c1
InChIInChI=1S/C21H22N2O3/c1-23-11-10-16-8-6-15(12-18(16)14-23)7-9-20(24)22-19-5-3-4-17(13-19)21(25)26-2/h3-9,12-13H,10-11,14H2,1-2H3,(H,22,24)
InChIKeyUAHHZIQBPGUGCV-UHFFFAOYSA-N
MW350.42 g/mol
LogP3.11
Rot. Bonds4

About methyl 3-[3-(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)prop-2-enoylamino]benzoate

methyl 3-[3-(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)prop-2-enoylamino]benzoate (PubChem CID 54342998) has the molecular formula C21H22N2O3 and a molecular weight of 350.42 g/mol. Its IUPAC name is methyl 3-[3-(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)prop-2-enoylamino]benzoate.

Molecular Properties

Compound Namemethyl 3-[3-(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)prop-2-enoylamino]benzoate
PubChem CID54342998
Molecular FormulaC21H22N2O3
Molecular Weight350.42 g/mol
Exact Mass350.16
IUPAC Namemethyl 3-[3-(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)prop-2-enoylamino]benzoate
SMILESCOC(=O)c1cccc(NC(=O)C=Cc2ccc3c(c2)CN(C)CC3)c1
InChIInChI=1S/C21H22N2O3/c1-23-11-10-16-8-6-15(12-18(16)14-23)7-9-20(24)22-19-5-3-4-17(13-19)21(25)26-2/h3-9,12-13H,10-11,14H2,1-2H3,(H,22,24)
InChIKeyUAHHZIQBPGUGCV-UHFFFAOYSA-N
XLogP3.11
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.42
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze methyl 3-[3-(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)prop-2-enoylamino]benzoate with MolForge

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Related Compounds

(E)-3-(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)-N-(3-nitrophenyl)prop-2-enamide
CID 70301575
(E)-N-(3-cyanophenyl)-3-(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)prop-2-enamide
CID 70302257
(E)-N-(4-chlorophenyl)-3-(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)prop-2-enamide
CID 70303360
methyl 3-[[(E)-3-(4-acetamidophenyl)prop-2-enoyl]amino]benzoate
CID 34059862
methyl 3-[[(E)-3-(1-methylpyrazol-4-yl)prop-2-enoyl]amino]benzoate
CID 29112038
methyl 3-[[(E)-3-phenylprop-2-enoyl]amino]benzoate
CID 732141
methyl 3-[3-(4-chlorophenyl)prop-2-enoylamino]benzoate
CID 692491
N-(2-chlorophenyl)-3-(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)prop-2-enamide
CID 54337577
methyl 3-[3-(1,3-benzodioxol-5-yl)prop-2-enoylamino]benzoate
CID 692726
(E)-N-(2-chlorophenyl)-3-(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)prop-2-enamide
CID 70294007
methyl 4-[(E)-3-[3-(methylcarbamoyl)anilino]-3-oxoprop-1-enyl]benzoate
CID 31524849
methyl 3-[3-(3,4,5-trimethoxyphenyl)prop-2-enoylamino]benzoate
CID 3338274

Frequently Asked Questions

What is the IUPAC name of methyl 3-[3-(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)prop-2-enoylamino]benzoate?
The IUPAC name of methyl 3-[3-(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)prop-2-enoylamino]benzoate (CID 54342998) is methyl 3-[3-(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)prop-2-enoylamino]benzoate.
What is the SMILES notation for methyl 3-[3-(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)prop-2-enoylamino]benzoate?
The canonical SMILES for methyl 3-[3-(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)prop-2-enoylamino]benzoate is COC(=O)c1cccc(NC(=O)C=Cc2ccc3c(c2)CN(C)CC3)c1.
What is the InChIKey of methyl 3-[3-(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)prop-2-enoylamino]benzoate?
The InChIKey is UAHHZIQBPGUGCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N2O3/c1-23-11-10-16-8-6-15(12-18(16)14-23)7-9-20(24)22-19-5-3-4-17(13-19)21(25)26-2/h3-9,12-13H,10-11,14H2,1-2H3,(H,22,24).
What are the key properties of methyl 3-[3-(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)prop-2-enoylamino]benzoate?
methyl 3-[3-(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)prop-2-enoylamino]benzoate has a molecular weight of 350.42 g/mol, XLogP of 3.11, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[3-(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)prop-2-enoylamino]benzoate is sourced from PubChem (CID 54342998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).