methyl 3-(3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)-2-oxopropanoate

C15H17NO3 — CID 5172752

IUPACmethyl 3-(3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)-2-oxopropanoate
SMILESCOC(=O)C(=O)C=C1NC(C)(C)Cc2ccccc21
InChIInChI=1S/C15H17NO3/c1-15(2)9-10-6-4-5-7-11(10)12(16-15)8-13(17)14(18)19-3/h4-8,16H,9H2,1-3H3
InChIKeyPFDIGXNUTZCHJU-UHFFFAOYSA-N
MW259.31 g/mol
LogP1.69
Rot. Bonds2

About methyl 3-(3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)-2-oxopropanoate

methyl 3-(3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)-2-oxopropanoate (PubChem CID 5172752) has the molecular formula C15H17NO3 and a molecular weight of 259.31 g/mol. Its IUPAC name is methyl 3-(3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)-2-oxopropanoate.

Molecular Properties

Compound Namemethyl 3-(3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)-2-oxopropanoate
PubChem CID5172752
Molecular FormulaC15H17NO3
Molecular Weight259.31 g/mol
Exact Mass259.12
IUPAC Namemethyl 3-(3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)-2-oxopropanoate
SMILESCOC(=O)C(=O)C=C1NC(C)(C)Cc2ccccc21
InChIInChI=1S/C15H17NO3/c1-15(2)9-10-6-4-5-7-11(10)12(16-15)8-13(17)14(18)19-3/h4-8,16H,9H2,1-3H3
InChIKeyPFDIGXNUTZCHJU-UHFFFAOYSA-N
XLogP1.69
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.31
LogP ≤ 51.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl (3Z)-3-(3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)-2-oxopropanoate
CID 11065621
(3Z)-3-(3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)-1,1,1-trifluoropropan-2-one
CID 23251449
(3Z)-N-[(E)-benzylideneamino]-3-(3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)-2-oxopropanamide
CID 6877710
(3Z)-3-(3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)-2-oxo-N-(1,3-thiazol-2-yl)propanamide
CID 5296655
1-cyclododecyl-2-(3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)ethanone
CID 69212093
2-(3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)-N-(2-methylphenyl)acetamide
CID 3074987
N-[(3,4-dimethoxyphenyl)methyl]-2-(3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)acetamide
CID 4084988
(2Z)-N-(4-chlorophenyl)-2-(3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)acetamide;hydrochloride
CID 18529790
1-(2,5-dimethoxyphenyl)-2-(3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)ethanone
CID 69214476
3-(3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)-N-[(4-hydroxy-3-methoxyphenyl)methylideneamino]-2-oxopropanamide
CID 3716863
2-(3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)-1-(4-methylnaphthalen-1-yl)ethanone
CID 69212563
2-(3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)-1-morpholin-4-ylethanone
CID 823921

Frequently Asked Questions

What is the IUPAC name of methyl 3-(3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)-2-oxopropanoate?
The IUPAC name of methyl 3-(3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)-2-oxopropanoate (CID 5172752) is methyl 3-(3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)-2-oxopropanoate.
What is the SMILES notation for methyl 3-(3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)-2-oxopropanoate?
The canonical SMILES for methyl 3-(3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)-2-oxopropanoate is COC(=O)C(=O)C=C1NC(C)(C)Cc2ccccc21.
What is the InChIKey of methyl 3-(3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)-2-oxopropanoate?
The InChIKey is PFDIGXNUTZCHJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17NO3/c1-15(2)9-10-6-4-5-7-11(10)12(16-15)8-13(17)14(18)19-3/h4-8,16H,9H2,1-3H3.
What are the key properties of methyl 3-(3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)-2-oxopropanoate?
methyl 3-(3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)-2-oxopropanoate has a molecular weight of 259.31 g/mol, XLogP of 1.69, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)-2-oxopropanoate is sourced from PubChem (CID 5172752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).