methyl 4-[(1S)-1-[[8-[(3-chlorophenyl)methyl]isoquinolin-1-yl]amino]ethyl]benzoate

C26H23ClN2O2 — CID 118887970

IUPACmethyl 4-[(1S)-1-[[8-[(3-chlorophenyl)methyl]isoquinolin-1-yl]amino]ethyl]benzoate
SMILESCOC(=O)c1ccc([C@H](C)Nc2nccc3cccc(Cc4cccc(Cl)c4)c23)cc1
InChIInChI=1S/C26H23ClN2O2/c1-17(19-9-11-21(12-10-19)26(30)31-2)29-25-24-20(13-14-28-25)6-4-7-22(24)15-18-5-3-8-23(27)16-18/h3-14,16-17H,15H2,1-2H3,(H,28,29)/t17-/m0/s1
InChIKeyWOXOVSBXNWZSSM-KRWDZBQOSA-N
MW430.94 g/mol
LogP6.44
Rot. Bonds6

About methyl 4-[(1S)-1-[[8-[(3-chlorophenyl)methyl]isoquinolin-1-yl]amino]ethyl]benzoate

methyl 4-[(1S)-1-[[8-[(3-chlorophenyl)methyl]isoquinolin-1-yl]amino]ethyl]benzoate (PubChem CID 118887970) has the molecular formula C26H23ClN2O2 and a molecular weight of 430.94 g/mol. Its IUPAC name is methyl 4-[(1S)-1-[[8-[(3-chlorophenyl)methyl]isoquinolin-1-yl]amino]ethyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[(1S)-1-[[8-[(3-chlorophenyl)methyl]isoquinolin-1-yl]amino]ethyl]benzoate
PubChem CID118887970
Molecular FormulaC26H23ClN2O2
Molecular Weight430.94 g/mol
Exact Mass430.14
IUPAC Namemethyl 4-[(1S)-1-[[8-[(3-chlorophenyl)methyl]isoquinolin-1-yl]amino]ethyl]benzoate
SMILESCOC(=O)c1ccc([C@H](C)Nc2nccc3cccc(Cc4cccc(Cl)c4)c23)cc1
InChIInChI=1S/C26H23ClN2O2/c1-17(19-9-11-21(12-10-19)26(30)31-2)29-25-24-20(13-14-28-25)6-4-7-22(24)15-18-5-3-8-23(27)16-18/h3-14,16-17H,15H2,1-2H3,(H,28,29)/t17-/m0/s1
InChIKeyWOXOVSBXNWZSSM-KRWDZBQOSA-N
XLogP6.44
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.94
LogP ≤ 56.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[(1S)-1-[[8-[(3-chlorophenyl)methyl]isoquinolin-1-yl]amino]ethyl]benzoate?
The IUPAC name of methyl 4-[(1S)-1-[[8-[(3-chlorophenyl)methyl]isoquinolin-1-yl]amino]ethyl]benzoate (CID 118887970) is methyl 4-[(1S)-1-[[8-[(3-chlorophenyl)methyl]isoquinolin-1-yl]amino]ethyl]benzoate.
What is the SMILES notation for methyl 4-[(1S)-1-[[8-[(3-chlorophenyl)methyl]isoquinolin-1-yl]amino]ethyl]benzoate?
The canonical SMILES for methyl 4-[(1S)-1-[[8-[(3-chlorophenyl)methyl]isoquinolin-1-yl]amino]ethyl]benzoate is COC(=O)c1ccc([C@H](C)Nc2nccc3cccc(Cc4cccc(Cl)c4)c23)cc1.
What is the InChIKey of methyl 4-[(1S)-1-[[8-[(3-chlorophenyl)methyl]isoquinolin-1-yl]amino]ethyl]benzoate?
The InChIKey is WOXOVSBXNWZSSM-KRWDZBQOSA-N. The full InChI is InChI=1S/C26H23ClN2O2/c1-17(19-9-11-21(12-10-19)26(30)31-2)29-25-24-20(13-14-28-25)6-4-7-22(24)15-18-5-3-8-23(27)16-18/h3-14,16-17H,15H2,1-2H3,(H,28,29)/t17-/m0/s1.
What are the key properties of methyl 4-[(1S)-1-[[8-[(3-chlorophenyl)methyl]isoquinolin-1-yl]amino]ethyl]benzoate?
methyl 4-[(1S)-1-[[8-[(3-chlorophenyl)methyl]isoquinolin-1-yl]amino]ethyl]benzoate has a molecular weight of 430.94 g/mol, XLogP of 6.44, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(1S)-1-[[8-[(3-chlorophenyl)methyl]isoquinolin-1-yl]amino]ethyl]benzoate is sourced from PubChem (CID 118887970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).