3-(10-methoxy-8-oxo-5,6,13,13a-tetrahydroisoquinolino[2,1-b]isoquinolin-13-yl)prop-2-enoic acid

C21H19NO4 — CID 70045768

IUPAC3-(10-methoxy-8-oxo-5,6,13,13a-tetrahydroisoquinolino[2,1-b]isoquinolin-13-yl)prop-2-enoic acid
SMILESCOc1ccc2c(c1)C(=O)N1CCc3ccccc3C1C2C=CC(=O)O
InChIInChI=1S/C21H19NO4/c1-26-14-6-7-16-17(8-9-19(23)24)20-15-5-3-2-4-13(15)10-11-22(20)21(25)18(16)12-14/h2-9,12,17,20H,10-11H2,1H3,(H,23,24)
InChIKeyGDMASBNOWLYVNK-UHFFFAOYSA-N
MW349.39 g/mol
LogP3.17
Rot. Bonds3

About 3-(10-methoxy-8-oxo-5,6,13,13a-tetrahydroisoquinolino[2,1-b]isoquinolin-13-yl)prop-2-enoic acid

3-(10-methoxy-8-oxo-5,6,13,13a-tetrahydroisoquinolino[2,1-b]isoquinolin-13-yl)prop-2-enoic acid (PubChem CID 70045768) has the molecular formula C21H19NO4 and a molecular weight of 349.39 g/mol. Its IUPAC name is 3-(10-methoxy-8-oxo-5,6,13,13a-tetrahydroisoquinolino[2,1-b]isoquinolin-13-yl)prop-2-enoic acid.

Molecular Properties

Compound Name3-(10-methoxy-8-oxo-5,6,13,13a-tetrahydroisoquinolino[2,1-b]isoquinolin-13-yl)prop-2-enoic acid
PubChem CID70045768
Molecular FormulaC21H19NO4
Molecular Weight349.39 g/mol
Exact Mass349.13
IUPAC Name3-(10-methoxy-8-oxo-5,6,13,13a-tetrahydroisoquinolino[2,1-b]isoquinolin-13-yl)prop-2-enoic acid
SMILESCOc1ccc2c(c1)C(=O)N1CCc3ccccc3C1C2C=CC(=O)O
InChIInChI=1S/C21H19NO4/c1-26-14-6-7-16-17(8-9-19(23)24)20-15-5-3-2-4-13(15)10-11-22(20)21(25)18(16)12-14/h2-9,12,17,20H,10-11H2,1H3,(H,23,24)
InChIKeyGDMASBNOWLYVNK-UHFFFAOYSA-N
XLogP3.17
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.39
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 3-(10-methoxy-8-oxo-5,6,13,13a-tetrahydroisoquinolino[2,1-b]isoquinolin-13-yl)prop-2-enoic acid?
The IUPAC name of 3-(10-methoxy-8-oxo-5,6,13,13a-tetrahydroisoquinolino[2,1-b]isoquinolin-13-yl)prop-2-enoic acid (CID 70045768) is 3-(10-methoxy-8-oxo-5,6,13,13a-tetrahydroisoquinolino[2,1-b]isoquinolin-13-yl)prop-2-enoic acid.
What is the SMILES notation for 3-(10-methoxy-8-oxo-5,6,13,13a-tetrahydroisoquinolino[2,1-b]isoquinolin-13-yl)prop-2-enoic acid?
The canonical SMILES for 3-(10-methoxy-8-oxo-5,6,13,13a-tetrahydroisoquinolino[2,1-b]isoquinolin-13-yl)prop-2-enoic acid is COc1ccc2c(c1)C(=O)N1CCc3ccccc3C1C2C=CC(=O)O.
What is the InChIKey of 3-(10-methoxy-8-oxo-5,6,13,13a-tetrahydroisoquinolino[2,1-b]isoquinolin-13-yl)prop-2-enoic acid?
The InChIKey is GDMASBNOWLYVNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19NO4/c1-26-14-6-7-16-17(8-9-19(23)24)20-15-5-3-2-4-13(15)10-11-22(20)21(25)18(16)12-14/h2-9,12,17,20H,10-11H2,1H3,(H,23,24).
What are the key properties of 3-(10-methoxy-8-oxo-5,6,13,13a-tetrahydroisoquinolino[2,1-b]isoquinolin-13-yl)prop-2-enoic acid?
3-(10-methoxy-8-oxo-5,6,13,13a-tetrahydroisoquinolino[2,1-b]isoquinolin-13-yl)prop-2-enoic acid has a molecular weight of 349.39 g/mol, XLogP of 3.17, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(10-methoxy-8-oxo-5,6,13,13a-tetrahydroisoquinolino[2,1-b]isoquinolin-13-yl)prop-2-enoic acid is sourced from PubChem (CID 70045768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).