methyl 3-[8-[[[2-(4-phenoxyphenyl)acetyl]amino]methyl]isoquinolin-5-yl]benzoate

C32H26N2O4 — CID 118916611

IUPACmethyl 3-[8-[[[2-(4-phenoxyphenyl)acetyl]amino]methyl]isoquinolin-5-yl]benzoate
SMILESCOC(=O)c1cccc(-c2ccc(CNC(=O)Cc3ccc(Oc4ccccc4)cc3)c3cnccc23)c1
InChIInChI=1S/C32H26N2O4/c1-37-32(36)24-7-5-6-23(19-24)28-15-12-25(30-21-33-17-16-29(28)30)20-34-31(35)18-22-10-13-27(14-11-22)38-26-8-3-2-4-9-26/h2-17,19,21H,18,20H2,1H3,(H,34,35)
InChIKeyJTDDMVAKQWGBMJ-UHFFFAOYSA-N
MW502.57 g/mol
LogP6.34
Rot. Bonds8

About methyl 3-[8-[[[2-(4-phenoxyphenyl)acetyl]amino]methyl]isoquinolin-5-yl]benzoate

methyl 3-[8-[[[2-(4-phenoxyphenyl)acetyl]amino]methyl]isoquinolin-5-yl]benzoate (PubChem CID 118916611) has the molecular formula C32H26N2O4 and a molecular weight of 502.57 g/mol. Its IUPAC name is methyl 3-[8-[[[2-(4-phenoxyphenyl)acetyl]amino]methyl]isoquinolin-5-yl]benzoate.

Molecular Properties

Compound Namemethyl 3-[8-[[[2-(4-phenoxyphenyl)acetyl]amino]methyl]isoquinolin-5-yl]benzoate
PubChem CID118916611
Molecular FormulaC32H26N2O4
Molecular Weight502.57 g/mol
Exact Mass502.19
IUPAC Namemethyl 3-[8-[[[2-(4-phenoxyphenyl)acetyl]amino]methyl]isoquinolin-5-yl]benzoate
SMILESCOC(=O)c1cccc(-c2ccc(CNC(=O)Cc3ccc(Oc4ccccc4)cc3)c3cnccc23)c1
InChIInChI=1S/C32H26N2O4/c1-37-32(36)24-7-5-6-23(19-24)28-15-12-25(30-21-33-17-16-29(28)30)20-34-31(35)18-22-10-13-27(14-11-22)38-26-8-3-2-4-9-26/h2-17,19,21H,18,20H2,1H3,(H,34,35)
InChIKeyJTDDMVAKQWGBMJ-UHFFFAOYSA-N
XLogP6.34
TPSA77.52 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.57
LogP ≤ 56.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[8-[[[2-(4-phenoxyphenyl)acetyl]amino]methyl]isoquinolin-5-yl]benzoate?
The IUPAC name of methyl 3-[8-[[[2-(4-phenoxyphenyl)acetyl]amino]methyl]isoquinolin-5-yl]benzoate (CID 118916611) is methyl 3-[8-[[[2-(4-phenoxyphenyl)acetyl]amino]methyl]isoquinolin-5-yl]benzoate.
What is the SMILES notation for methyl 3-[8-[[[2-(4-phenoxyphenyl)acetyl]amino]methyl]isoquinolin-5-yl]benzoate?
The canonical SMILES for methyl 3-[8-[[[2-(4-phenoxyphenyl)acetyl]amino]methyl]isoquinolin-5-yl]benzoate is COC(=O)c1cccc(-c2ccc(CNC(=O)Cc3ccc(Oc4ccccc4)cc3)c3cnccc23)c1.
What is the InChIKey of methyl 3-[8-[[[2-(4-phenoxyphenyl)acetyl]amino]methyl]isoquinolin-5-yl]benzoate?
The InChIKey is JTDDMVAKQWGBMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H26N2O4/c1-37-32(36)24-7-5-6-23(19-24)28-15-12-25(30-21-33-17-16-29(28)30)20-34-31(35)18-22-10-13-27(14-11-22)38-26-8-3-2-4-9-26/h2-17,19,21H,18,20H2,1H3,(H,34,35).
What are the key properties of methyl 3-[8-[[[2-(4-phenoxyphenyl)acetyl]amino]methyl]isoquinolin-5-yl]benzoate?
methyl 3-[8-[[[2-(4-phenoxyphenyl)acetyl]amino]methyl]isoquinolin-5-yl]benzoate has a molecular weight of 502.57 g/mol, XLogP of 6.34, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[8-[[[2-(4-phenoxyphenyl)acetyl]amino]methyl]isoquinolin-5-yl]benzoate is sourced from PubChem (CID 118916611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).