methyl 3-[8-[[(2-phenylcyclopropanecarbonyl)amino]methyl]isoquinolin-5-yl]benzoate

C28H24N2O3 — CID 118928826

IUPACmethyl 3-[8-[[(2-phenylcyclopropanecarbonyl)amino]methyl]isoquinolin-5-yl]benzoate
SMILESCOC(=O)c1cccc(-c2ccc(CNC(=O)C3CC3c3ccccc3)c3cnccc23)c1
InChIInChI=1S/C28H24N2O3/c1-33-28(32)20-9-5-8-19(14-20)22-11-10-21(26-17-29-13-12-23(22)26)16-30-27(31)25-15-24(25)18-6-3-2-4-7-18/h2-14,17,24-25H,15-16H2,1H3,(H,30,31)
InChIKeyYIDUBRPEFFSOFF-UHFFFAOYSA-N
MW436.51 g/mol
LogP5.11
Rot. Bonds6

About methyl 3-[8-[[(2-phenylcyclopropanecarbonyl)amino]methyl]isoquinolin-5-yl]benzoate

methyl 3-[8-[[(2-phenylcyclopropanecarbonyl)amino]methyl]isoquinolin-5-yl]benzoate (PubChem CID 118928826) has the molecular formula C28H24N2O3 and a molecular weight of 436.51 g/mol. Its IUPAC name is methyl 3-[8-[[(2-phenylcyclopropanecarbonyl)amino]methyl]isoquinolin-5-yl]benzoate.

Molecular Properties

Compound Namemethyl 3-[8-[[(2-phenylcyclopropanecarbonyl)amino]methyl]isoquinolin-5-yl]benzoate
PubChem CID118928826
Molecular FormulaC28H24N2O3
Molecular Weight436.51 g/mol
Exact Mass436.18
IUPAC Namemethyl 3-[8-[[(2-phenylcyclopropanecarbonyl)amino]methyl]isoquinolin-5-yl]benzoate
SMILESCOC(=O)c1cccc(-c2ccc(CNC(=O)C3CC3c3ccccc3)c3cnccc23)c1
InChIInChI=1S/C28H24N2O3/c1-33-28(32)20-9-5-8-19(14-20)22-11-10-21(26-17-29-13-12-23(22)26)16-30-27(31)25-15-24(25)18-6-3-2-4-7-18/h2-14,17,24-25H,15-16H2,1H3,(H,30,31)
InChIKeyYIDUBRPEFFSOFF-UHFFFAOYSA-N
XLogP5.11
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.51
LogP ≤ 55.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[8-[[(2-phenylcyclopropanecarbonyl)amino]methyl]isoquinolin-5-yl]benzoate?
The IUPAC name of methyl 3-[8-[[(2-phenylcyclopropanecarbonyl)amino]methyl]isoquinolin-5-yl]benzoate (CID 118928826) is methyl 3-[8-[[(2-phenylcyclopropanecarbonyl)amino]methyl]isoquinolin-5-yl]benzoate.
What is the SMILES notation for methyl 3-[8-[[(2-phenylcyclopropanecarbonyl)amino]methyl]isoquinolin-5-yl]benzoate?
The canonical SMILES for methyl 3-[8-[[(2-phenylcyclopropanecarbonyl)amino]methyl]isoquinolin-5-yl]benzoate is COC(=O)c1cccc(-c2ccc(CNC(=O)C3CC3c3ccccc3)c3cnccc23)c1.
What is the InChIKey of methyl 3-[8-[[(2-phenylcyclopropanecarbonyl)amino]methyl]isoquinolin-5-yl]benzoate?
The InChIKey is YIDUBRPEFFSOFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24N2O3/c1-33-28(32)20-9-5-8-19(14-20)22-11-10-21(26-17-29-13-12-23(22)26)16-30-27(31)25-15-24(25)18-6-3-2-4-7-18/h2-14,17,24-25H,15-16H2,1H3,(H,30,31).
What are the key properties of methyl 3-[8-[[(2-phenylcyclopropanecarbonyl)amino]methyl]isoquinolin-5-yl]benzoate?
methyl 3-[8-[[(2-phenylcyclopropanecarbonyl)amino]methyl]isoquinolin-5-yl]benzoate has a molecular weight of 436.51 g/mol, XLogP of 5.11, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[8-[[(2-phenylcyclopropanecarbonyl)amino]methyl]isoquinolin-5-yl]benzoate is sourced from PubChem (CID 118928826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).