4-[[6-(benzylamino)-3-methoxycarbonyl-1-oxo-4-phenylisoquinolin-2-yl]methyl]benzoic acid

C32H26N2O5 — CID 69155574

IUPAC4-[[6-(benzylamino)-3-methoxycarbonyl-1-oxo-4-phenylisoquinolin-2-yl]methyl]benzoic acid
SMILESCOC(=O)c1c(-c2ccccc2)c2cc(NCc3ccccc3)ccc2c(=O)n1Cc1ccc(C(=O)O)cc1
InChIInChI=1S/C32H26N2O5/c1-39-32(38)29-28(23-10-6-3-7-11-23)27-18-25(33-19-21-8-4-2-5-9-21)16-17-26(27)30(35)34(29)20-22-12-14-24(15-13-22)31(36)37/h2-18,33H,19-20H2,1H3,(H,36,37)
InChIKeyAIDFNZOTNCXCNZ-UHFFFAOYSA-N
MW518.57 g/mol
LogP5.81
Rot. Bonds8

About 4-[[6-(benzylamino)-3-methoxycarbonyl-1-oxo-4-phenylisoquinolin-2-yl]methyl]benzoic acid

4-[[6-(benzylamino)-3-methoxycarbonyl-1-oxo-4-phenylisoquinolin-2-yl]methyl]benzoic acid (PubChem CID 69155574) has the molecular formula C32H26N2O5 and a molecular weight of 518.57 g/mol. Its IUPAC name is 4-[[6-(benzylamino)-3-methoxycarbonyl-1-oxo-4-phenylisoquinolin-2-yl]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[6-(benzylamino)-3-methoxycarbonyl-1-oxo-4-phenylisoquinolin-2-yl]methyl]benzoic acid
PubChem CID69155574
Molecular FormulaC32H26N2O5
Molecular Weight518.57 g/mol
Exact Mass518.18
IUPAC Name4-[[6-(benzylamino)-3-methoxycarbonyl-1-oxo-4-phenylisoquinolin-2-yl]methyl]benzoic acid
SMILESCOC(=O)c1c(-c2ccccc2)c2cc(NCc3ccccc3)ccc2c(=O)n1Cc1ccc(C(=O)O)cc1
InChIInChI=1S/C32H26N2O5/c1-39-32(38)29-28(23-10-6-3-7-11-23)27-18-25(33-19-21-8-4-2-5-9-21)16-17-26(27)30(35)34(29)20-22-12-14-24(15-13-22)31(36)37/h2-18,33H,19-20H2,1H3,(H,36,37)
InChIKeyAIDFNZOTNCXCNZ-UHFFFAOYSA-N
XLogP5.81
TPSA97.63 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.57
LogP ≤ 55.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[[6-(benzylamino)-3-methoxycarbonyl-1-oxo-4-phenylisoquinolin-2-yl]methyl]benzoic acid?
The IUPAC name of 4-[[6-(benzylamino)-3-methoxycarbonyl-1-oxo-4-phenylisoquinolin-2-yl]methyl]benzoic acid (CID 69155574) is 4-[[6-(benzylamino)-3-methoxycarbonyl-1-oxo-4-phenylisoquinolin-2-yl]methyl]benzoic acid.
What is the SMILES notation for 4-[[6-(benzylamino)-3-methoxycarbonyl-1-oxo-4-phenylisoquinolin-2-yl]methyl]benzoic acid?
The canonical SMILES for 4-[[6-(benzylamino)-3-methoxycarbonyl-1-oxo-4-phenylisoquinolin-2-yl]methyl]benzoic acid is COC(=O)c1c(-c2ccccc2)c2cc(NCc3ccccc3)ccc2c(=O)n1Cc1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[[6-(benzylamino)-3-methoxycarbonyl-1-oxo-4-phenylisoquinolin-2-yl]methyl]benzoic acid?
The InChIKey is AIDFNZOTNCXCNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H26N2O5/c1-39-32(38)29-28(23-10-6-3-7-11-23)27-18-25(33-19-21-8-4-2-5-9-21)16-17-26(27)30(35)34(29)20-22-12-14-24(15-13-22)31(36)37/h2-18,33H,19-20H2,1H3,(H,36,37).
What are the key properties of 4-[[6-(benzylamino)-3-methoxycarbonyl-1-oxo-4-phenylisoquinolin-2-yl]methyl]benzoic acid?
4-[[6-(benzylamino)-3-methoxycarbonyl-1-oxo-4-phenylisoquinolin-2-yl]methyl]benzoic acid has a molecular weight of 518.57 g/mol, XLogP of 5.81, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[6-(benzylamino)-3-methoxycarbonyl-1-oxo-4-phenylisoquinolin-2-yl]methyl]benzoic acid is sourced from PubChem (CID 69155574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).