5-[(E)-3-methoxy-3-oxoprop-1-enyl]-3,4-dihydro-1H-isoquinoline-2-carboxylic acid

C14H15NO4 — CID 155045563

IUPAC5-[(E)-3-methoxy-3-oxoprop-1-enyl]-3,4-dihydro-1H-isoquinoline-2-carboxylic acid
SMILESCOC(=O)/C=C/c1cccc2c1CCN(C(=O)O)C2
InChIInChI=1S/C14H15NO4/c1-19-13(16)6-5-10-3-2-4-11-9-15(14(17)18)8-7-12(10)11/h2-6H,7-9H2,1H3,(H,17,18)/b6-5+
InChIKeyVRRXJLYHMNJHMH-AATRIKPKSA-N
MW261.28 g/mol
LogP1.91
Rot. Bonds2

About 5-[(E)-3-methoxy-3-oxoprop-1-enyl]-3,4-dihydro-1H-isoquinoline-2-carboxylic acid

5-[(E)-3-methoxy-3-oxoprop-1-enyl]-3,4-dihydro-1H-isoquinoline-2-carboxylic acid (PubChem CID 155045563) has the molecular formula C14H15NO4 and a molecular weight of 261.28 g/mol. Its IUPAC name is 5-[(E)-3-methoxy-3-oxoprop-1-enyl]-3,4-dihydro-1H-isoquinoline-2-carboxylic acid.

Molecular Properties

Compound Name5-[(E)-3-methoxy-3-oxoprop-1-enyl]-3,4-dihydro-1H-isoquinoline-2-carboxylic acid
PubChem CID155045563
Molecular FormulaC14H15NO4
Molecular Weight261.28 g/mol
Exact Mass261.10
IUPAC Name5-[(E)-3-methoxy-3-oxoprop-1-enyl]-3,4-dihydro-1H-isoquinoline-2-carboxylic acid
SMILESCOC(=O)/C=C/c1cccc2c1CCN(C(=O)O)C2
InChIInChI=1S/C14H15NO4/c1-19-13(16)6-5-10-3-2-4-11-9-15(14(17)18)8-7-12(10)11/h2-6H,7-9H2,1H3,(H,17,18)/b6-5+
InChIKeyVRRXJLYHMNJHMH-AATRIKPKSA-N
XLogP1.91
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.28
LogP ≤ 51.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 5-[(E)-3-methoxy-3-oxoprop-1-enyl]-3,4-dihydro-1H-isoquinoline-2-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl 3-(1,2,3,4-tetrahydroisoquinolin-5-yl)prop-2-enoate
CID 169479132
(E)-1-(5-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)-3-phenylprop-2-en-1-one
CID 154860830
tert-butyl 5-[(E)-3-[benzyl(2-hydroxyethyl)amino]-3-oxoprop-1-enyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 121283448
methyl 3-(1,2-dihydroacenaphthylen-5-yl)prop-2-enoate
CID 169479674
tert-butyl 8-(3-methoxy-3-oxoprop-1-enyl)-3,4-dihydro-2H-quinoline-1-carboxylate
CID 68523765
8-methyl-3,4-dihydro-1H-isoquinoline-2-carboxylic acid
CID 175983212
2-fluoro-3-(3-methoxy-3-oxoprop-1-enyl)benzoic acid
CID 169479163
N-(2-acetyl-3,4-dihydro-1H-isoquinolin-5-yl)acetamide
CID 10082667
ethyl 3-(1,2,3,4-tetrahydroisoquinolin-5-yl)prop-2-enoate
CID 169480490
methyl (E)-3-(8-methylnaphthalen-1-yl)prop-2-enoate
CID 145265923
methyl 3-(2-piperidin-1-ylphenyl)prop-2-enoate
CID 169479575
methyl (E)-3-(2-formylphenyl)prop-2-enoate
CID 11321421

Frequently Asked Questions

What is the IUPAC name of 5-[(E)-3-methoxy-3-oxoprop-1-enyl]-3,4-dihydro-1H-isoquinoline-2-carboxylic acid?
The IUPAC name of 5-[(E)-3-methoxy-3-oxoprop-1-enyl]-3,4-dihydro-1H-isoquinoline-2-carboxylic acid (CID 155045563) is 5-[(E)-3-methoxy-3-oxoprop-1-enyl]-3,4-dihydro-1H-isoquinoline-2-carboxylic acid.
What is the SMILES notation for 5-[(E)-3-methoxy-3-oxoprop-1-enyl]-3,4-dihydro-1H-isoquinoline-2-carboxylic acid?
The canonical SMILES for 5-[(E)-3-methoxy-3-oxoprop-1-enyl]-3,4-dihydro-1H-isoquinoline-2-carboxylic acid is COC(=O)/C=C/c1cccc2c1CCN(C(=O)O)C2.
What is the InChIKey of 5-[(E)-3-methoxy-3-oxoprop-1-enyl]-3,4-dihydro-1H-isoquinoline-2-carboxylic acid?
The InChIKey is VRRXJLYHMNJHMH-AATRIKPKSA-N. The full InChI is InChI=1S/C14H15NO4/c1-19-13(16)6-5-10-3-2-4-11-9-15(14(17)18)8-7-12(10)11/h2-6H,7-9H2,1H3,(H,17,18)/b6-5+.
What are the key properties of 5-[(E)-3-methoxy-3-oxoprop-1-enyl]-3,4-dihydro-1H-isoquinoline-2-carboxylic acid?
5-[(E)-3-methoxy-3-oxoprop-1-enyl]-3,4-dihydro-1H-isoquinoline-2-carboxylic acid has a molecular weight of 261.28 g/mol, XLogP of 1.91, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(E)-3-methoxy-3-oxoprop-1-enyl]-3,4-dihydro-1H-isoquinoline-2-carboxylic acid is sourced from PubChem (CID 155045563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).