methyl 4-[(1S)-1-[[8-(4-methoxyphenoxy)isoquinolin-1-yl]amino]ethyl]benzoate

C26H24N2O4 — CID 118887981

IUPACmethyl 4-[(1S)-1-[[8-(4-methoxyphenoxy)isoquinolin-1-yl]amino]ethyl]benzoate
SMILESCOC(=O)c1ccc([C@H](C)Nc2nccc3cccc(Oc4ccc(OC)cc4)c23)cc1
InChIInChI=1S/C26H24N2O4/c1-17(18-7-9-20(10-8-18)26(29)31-3)28-25-24-19(15-16-27-25)5-4-6-23(24)32-22-13-11-21(30-2)12-14-22/h4-17H,1-3H3,(H,27,28)/t17-/m0/s1
InChIKeyVLNISZRFPIBMBE-KRWDZBQOSA-N
MW428.49 g/mol
LogP6.00
Rot. Bonds7

About methyl 4-[(1S)-1-[[8-(4-methoxyphenoxy)isoquinolin-1-yl]amino]ethyl]benzoate

methyl 4-[(1S)-1-[[8-(4-methoxyphenoxy)isoquinolin-1-yl]amino]ethyl]benzoate (PubChem CID 118887981) has the molecular formula C26H24N2O4 and a molecular weight of 428.49 g/mol. Its IUPAC name is methyl 4-[(1S)-1-[[8-(4-methoxyphenoxy)isoquinolin-1-yl]amino]ethyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[(1S)-1-[[8-(4-methoxyphenoxy)isoquinolin-1-yl]amino]ethyl]benzoate
PubChem CID118887981
Molecular FormulaC26H24N2O4
Molecular Weight428.49 g/mol
Exact Mass428.17
IUPAC Namemethyl 4-[(1S)-1-[[8-(4-methoxyphenoxy)isoquinolin-1-yl]amino]ethyl]benzoate
SMILESCOC(=O)c1ccc([C@H](C)Nc2nccc3cccc(Oc4ccc(OC)cc4)c23)cc1
InChIInChI=1S/C26H24N2O4/c1-17(18-7-9-20(10-8-18)26(29)31-3)28-25-24-19(15-16-27-25)5-4-6-23(24)32-22-13-11-21(30-2)12-14-22/h4-17H,1-3H3,(H,27,28)/t17-/m0/s1
InChIKeyVLNISZRFPIBMBE-KRWDZBQOSA-N
XLogP6.00
TPSA69.68 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.49
LogP ≤ 56.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze methyl 4-[(1S)-1-[[8-(4-methoxyphenoxy)isoquinolin-1-yl]amino]ethyl]benzoate with MolForge

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Related Compounds

4-[(1R)-1-[[8-(4-fluorophenoxy)isoquinolin-1-yl]amino]ethyl]benzoic acid
CID 118887997
methyl 4-[(1S)-1-[[8-(2-fluoro-4-methoxyphenoxy)-2,7-naphthyridin-1-yl]amino]ethyl]benzoate
CID 118888106
methyl 4-[(1S)-1-[[8-(2-chloro-4-fluorophenoxy)-2,7-naphthyridin-1-yl]amino]ethyl]benzoate
CID 118888165
methyl 4-[(1S)-1-[[8-[(3-chlorophenyl)methyl]isoquinolin-1-yl]amino]ethyl]benzoate
CID 118887970
methyl 4-[(1S)-1-[[8-(3-chloro-4-fluorophenoxy)-2,7-naphthyridin-1-yl]amino]ethyl]benzoate
CID 118888158
methyl 2-[1-(4-methoxyphenyl)ethylamino]pyridine-3-carboxylate
CID 66242631
methyl 4-[(1S)-1-[[8-[[4-(trifluoromethyl)phenyl]methoxy]-2,7-naphthyridin-1-yl]amino]ethyl]benzoate
CID 145013791
methyl 4-[(1S)-1-[[5-chloro-8-[3-(trifluoromethyl)phenoxy]-2,7-naphthyridin-1-yl]amino]ethyl]benzoate
CID 145013813
methyl 4-[4-(4-methoxyphenoxy)phenoxy]benzoate
CID 10315855
3-fluoro-2-[1-(4-methoxyphenyl)ethylamino]pyridine-4-carboxylic acid
CID 105382448
2-[4-[(1S)-1-[[8-(4-fluorophenoxy)-2,7-naphthyridin-1-yl]amino]ethyl]phenyl]-2-methylpropanoic acid
CID 118888191
4-[1-[[8-[4-fluoro-2-(trifluoromethyl)phenoxy]-2,7-naphthyridin-1-yl]amino]ethyl]benzoic acid
CID 145013892

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(1S)-1-[[8-(4-methoxyphenoxy)isoquinolin-1-yl]amino]ethyl]benzoate?
The IUPAC name of methyl 4-[(1S)-1-[[8-(4-methoxyphenoxy)isoquinolin-1-yl]amino]ethyl]benzoate (CID 118887981) is methyl 4-[(1S)-1-[[8-(4-methoxyphenoxy)isoquinolin-1-yl]amino]ethyl]benzoate.
What is the SMILES notation for methyl 4-[(1S)-1-[[8-(4-methoxyphenoxy)isoquinolin-1-yl]amino]ethyl]benzoate?
The canonical SMILES for methyl 4-[(1S)-1-[[8-(4-methoxyphenoxy)isoquinolin-1-yl]amino]ethyl]benzoate is COC(=O)c1ccc([C@H](C)Nc2nccc3cccc(Oc4ccc(OC)cc4)c23)cc1.
What is the InChIKey of methyl 4-[(1S)-1-[[8-(4-methoxyphenoxy)isoquinolin-1-yl]amino]ethyl]benzoate?
The InChIKey is VLNISZRFPIBMBE-KRWDZBQOSA-N. The full InChI is InChI=1S/C26H24N2O4/c1-17(18-7-9-20(10-8-18)26(29)31-3)28-25-24-19(15-16-27-25)5-4-6-23(24)32-22-13-11-21(30-2)12-14-22/h4-17H,1-3H3,(H,27,28)/t17-/m0/s1.
What are the key properties of methyl 4-[(1S)-1-[[8-(4-methoxyphenoxy)isoquinolin-1-yl]amino]ethyl]benzoate?
methyl 4-[(1S)-1-[[8-(4-methoxyphenoxy)isoquinolin-1-yl]amino]ethyl]benzoate has a molecular weight of 428.49 g/mol, XLogP of 6.00, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(1S)-1-[[8-(4-methoxyphenoxy)isoquinolin-1-yl]amino]ethyl]benzoate is sourced from PubChem (CID 118887981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).