4-[[4-methyl-1-oxo-7-(3-phenylprop-1-ynyl)isoquinolin-2-yl]methyl]benzoic acid

C27H21NO3 — CID 10454067

IUPAC4-[[4-methyl-1-oxo-7-(3-phenylprop-1-ynyl)isoquinolin-2-yl]methyl]benzoic acid
SMILESCc1cn(Cc2ccc(C(=O)O)cc2)c(=O)c2cc(C#CCc3ccccc3)ccc12
InChIInChI=1S/C27H21NO3/c1-19-17-28(18-22-10-13-23(14-11-22)27(30)31)26(29)25-16-21(12-15-24(19)25)9-5-8-20-6-3-2-4-7-20/h2-4,6-7,10-17H,8,18H2,1H3,(H,30,31)
InChIKeyBFBRUXHOIRAVSC-UHFFFAOYSA-N
MW407.47 g/mol
LogP4.65
Rot. Bonds4

About 4-[[4-methyl-1-oxo-7-(3-phenylprop-1-ynyl)isoquinolin-2-yl]methyl]benzoic acid

4-[[4-methyl-1-oxo-7-(3-phenylprop-1-ynyl)isoquinolin-2-yl]methyl]benzoic acid (PubChem CID 10454067) has the molecular formula C27H21NO3 and a molecular weight of 407.47 g/mol. Its IUPAC name is 4-[[4-methyl-1-oxo-7-(3-phenylprop-1-ynyl)isoquinolin-2-yl]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[4-methyl-1-oxo-7-(3-phenylprop-1-ynyl)isoquinolin-2-yl]methyl]benzoic acid
PubChem CID10454067
Molecular FormulaC27H21NO3
Molecular Weight407.47 g/mol
Exact Mass407.15
IUPAC Name4-[[4-methyl-1-oxo-7-(3-phenylprop-1-ynyl)isoquinolin-2-yl]methyl]benzoic acid
SMILESCc1cn(Cc2ccc(C(=O)O)cc2)c(=O)c2cc(C#CCc3ccccc3)ccc12
InChIInChI=1S/C27H21NO3/c1-19-17-28(18-22-10-13-23(14-11-22)27(30)31)26(29)25-16-21(12-15-24(19)25)9-5-8-20-6-3-2-4-7-20/h2-4,6-7,10-17H,8,18H2,1H3,(H,30,31)
InChIKeyBFBRUXHOIRAVSC-UHFFFAOYSA-N
XLogP4.65
TPSA59.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.47
LogP ≤ 54.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[[4-methyl-1-oxo-7-(3-phenylprop-1-ynyl)isoquinolin-2-yl]methyl]benzoic acid?
The IUPAC name of 4-[[4-methyl-1-oxo-7-(3-phenylprop-1-ynyl)isoquinolin-2-yl]methyl]benzoic acid (CID 10454067) is 4-[[4-methyl-1-oxo-7-(3-phenylprop-1-ynyl)isoquinolin-2-yl]methyl]benzoic acid.
What is the SMILES notation for 4-[[4-methyl-1-oxo-7-(3-phenylprop-1-ynyl)isoquinolin-2-yl]methyl]benzoic acid?
The canonical SMILES for 4-[[4-methyl-1-oxo-7-(3-phenylprop-1-ynyl)isoquinolin-2-yl]methyl]benzoic acid is Cc1cn(Cc2ccc(C(=O)O)cc2)c(=O)c2cc(C#CCc3ccccc3)ccc12.
What is the InChIKey of 4-[[4-methyl-1-oxo-7-(3-phenylprop-1-ynyl)isoquinolin-2-yl]methyl]benzoic acid?
The InChIKey is BFBRUXHOIRAVSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H21NO3/c1-19-17-28(18-22-10-13-23(14-11-22)27(30)31)26(29)25-16-21(12-15-24(19)25)9-5-8-20-6-3-2-4-7-20/h2-4,6-7,10-17H,8,18H2,1H3,(H,30,31).
What are the key properties of 4-[[4-methyl-1-oxo-7-(3-phenylprop-1-ynyl)isoquinolin-2-yl]methyl]benzoic acid?
4-[[4-methyl-1-oxo-7-(3-phenylprop-1-ynyl)isoquinolin-2-yl]methyl]benzoic acid has a molecular weight of 407.47 g/mol, XLogP of 4.65, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-methyl-1-oxo-7-(3-phenylprop-1-ynyl)isoquinolin-2-yl]methyl]benzoic acid is sourced from PubChem (CID 10454067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).