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

C29H26N2O3 — CID 130446625

IUPACethyl 3-[8-[[(2-phenylcyclopropanecarbonyl)amino]methyl]isoquinolin-5-yl]benzoate
SMILESCCOC(=O)c1cccc(-c2ccc(CNC(=O)C3CC3c3ccccc3)c3cnccc23)c1
InChIInChI=1S/C29H26N2O3/c1-2-34-29(33)21-10-6-9-20(15-21)23-12-11-22(27-18-30-14-13-24(23)27)17-31-28(32)26-16-25(26)19-7-4-3-5-8-19/h3-15,18,25-26H,2,16-17H2,1H3,(H,31,32)
InChIKeyJXMCEIXOVNCUBD-UHFFFAOYSA-N
MW450.54 g/mol
LogP5.50
Rot. Bonds7

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

ethyl 3-[8-[[(2-phenylcyclopropanecarbonyl)amino]methyl]isoquinolin-5-yl]benzoate (PubChem CID 130446625) has the molecular formula C29H26N2O3 and a molecular weight of 450.54 g/mol. Its IUPAC name is ethyl 3-[8-[[(2-phenylcyclopropanecarbonyl)amino]methyl]isoquinolin-5-yl]benzoate.

Molecular Properties

Compound Nameethyl 3-[8-[[(2-phenylcyclopropanecarbonyl)amino]methyl]isoquinolin-5-yl]benzoate
PubChem CID130446625
Molecular FormulaC29H26N2O3
Molecular Weight450.54 g/mol
Exact Mass450.19
IUPAC Nameethyl 3-[8-[[(2-phenylcyclopropanecarbonyl)amino]methyl]isoquinolin-5-yl]benzoate
SMILESCCOC(=O)c1cccc(-c2ccc(CNC(=O)C3CC3c3ccccc3)c3cnccc23)c1
InChIInChI=1S/C29H26N2O3/c1-2-34-29(33)21-10-6-9-20(15-21)23-12-11-22(27-18-30-14-13-24(23)27)17-31-28(32)26-16-25(26)19-7-4-3-5-8-19/h3-15,18,25-26H,2,16-17H2,1H3,(H,31,32)
InChIKeyJXMCEIXOVNCUBD-UHFFFAOYSA-N
XLogP5.50
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.54
LogP ≤ 55.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-[8-[[(2-phenylcyclopropanecarbonyl)amino]methyl]isoquinolin-5-yl]benzoate?
The IUPAC name of ethyl 3-[8-[[(2-phenylcyclopropanecarbonyl)amino]methyl]isoquinolin-5-yl]benzoate (CID 130446625) is ethyl 3-[8-[[(2-phenylcyclopropanecarbonyl)amino]methyl]isoquinolin-5-yl]benzoate.
What is the SMILES notation for ethyl 3-[8-[[(2-phenylcyclopropanecarbonyl)amino]methyl]isoquinolin-5-yl]benzoate?
The canonical SMILES for ethyl 3-[8-[[(2-phenylcyclopropanecarbonyl)amino]methyl]isoquinolin-5-yl]benzoate is CCOC(=O)c1cccc(-c2ccc(CNC(=O)C3CC3c3ccccc3)c3cnccc23)c1.
What is the InChIKey of ethyl 3-[8-[[(2-phenylcyclopropanecarbonyl)amino]methyl]isoquinolin-5-yl]benzoate?
The InChIKey is JXMCEIXOVNCUBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26N2O3/c1-2-34-29(33)21-10-6-9-20(15-21)23-12-11-22(27-18-30-14-13-24(23)27)17-31-28(32)26-16-25(26)19-7-4-3-5-8-19/h3-15,18,25-26H,2,16-17H2,1H3,(H,31,32).
What are the key properties of ethyl 3-[8-[[(2-phenylcyclopropanecarbonyl)amino]methyl]isoquinolin-5-yl]benzoate?
ethyl 3-[8-[[(2-phenylcyclopropanecarbonyl)amino]methyl]isoquinolin-5-yl]benzoate has a molecular weight of 450.54 g/mol, XLogP of 5.50, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[8-[[(2-phenylcyclopropanecarbonyl)amino]methyl]isoquinolin-5-yl]benzoate is sourced from PubChem (CID 130446625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).