ethyl 2-[2-[[4-[2-(2-aminophenyl)acetyl]phenyl]methyl]-4-methylidene-1,3-dihydroisoquinolin-1-yl]acetate

C29H30N2O3 — CID 159170180

IUPACethyl 2-[2-[[4-[2-(2-aminophenyl)acetyl]phenyl]methyl]-4-methylidene-1,3-dihydroisoquinolin-1-yl]acetate
SMILESC=C1CN(Cc2ccc(C(=O)Cc3ccccc3N)cc2)C(CC(=O)OCC)c2ccccc21
InChIInChI=1S/C29H30N2O3/c1-3-34-29(33)17-27-25-10-6-5-9-24(25)20(2)18-31(27)19-21-12-14-22(15-13-21)28(32)16-23-8-4-7-11-26(23)30/h4-15,27H,2-3,16-19,30H2,1H3
InChIKeyWMXSIGTWAKSXPT-UHFFFAOYSA-N
MW454.57 g/mol
LogP5.22
Rot. Bonds8

About ethyl 2-[2-[[4-[2-(2-aminophenyl)acetyl]phenyl]methyl]-4-methylidene-1,3-dihydroisoquinolin-1-yl]acetate

ethyl 2-[2-[[4-[2-(2-aminophenyl)acetyl]phenyl]methyl]-4-methylidene-1,3-dihydroisoquinolin-1-yl]acetate (PubChem CID 159170180) has the molecular formula C29H30N2O3 and a molecular weight of 454.57 g/mol. Its IUPAC name is ethyl 2-[2-[[4-[2-(2-aminophenyl)acetyl]phenyl]methyl]-4-methylidene-1,3-dihydroisoquinolin-1-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[2-[[4-[2-(2-aminophenyl)acetyl]phenyl]methyl]-4-methylidene-1,3-dihydroisoquinolin-1-yl]acetate
PubChem CID159170180
Molecular FormulaC29H30N2O3
Molecular Weight454.57 g/mol
Exact Mass454.23
IUPAC Nameethyl 2-[2-[[4-[2-(2-aminophenyl)acetyl]phenyl]methyl]-4-methylidene-1,3-dihydroisoquinolin-1-yl]acetate
SMILESC=C1CN(Cc2ccc(C(=O)Cc3ccccc3N)cc2)C(CC(=O)OCC)c2ccccc21
InChIInChI=1S/C29H30N2O3/c1-3-34-29(33)17-27-25-10-6-5-9-24(25)20(2)18-31(27)19-21-12-14-22(15-13-21)28(32)16-23-8-4-7-11-26(23)30/h4-15,27H,2-3,16-19,30H2,1H3
InChIKeyWMXSIGTWAKSXPT-UHFFFAOYSA-N
XLogP5.22
TPSA72.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.57
LogP ≤ 55.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-[[4-[2-(2-aminophenyl)acetyl]phenyl]methyl]-4-methylidene-1,3-dihydroisoquinolin-1-yl]acetate?
The IUPAC name of ethyl 2-[2-[[4-[2-(2-aminophenyl)acetyl]phenyl]methyl]-4-methylidene-1,3-dihydroisoquinolin-1-yl]acetate (CID 159170180) is ethyl 2-[2-[[4-[2-(2-aminophenyl)acetyl]phenyl]methyl]-4-methylidene-1,3-dihydroisoquinolin-1-yl]acetate.
What is the SMILES notation for ethyl 2-[2-[[4-[2-(2-aminophenyl)acetyl]phenyl]methyl]-4-methylidene-1,3-dihydroisoquinolin-1-yl]acetate?
The canonical SMILES for ethyl 2-[2-[[4-[2-(2-aminophenyl)acetyl]phenyl]methyl]-4-methylidene-1,3-dihydroisoquinolin-1-yl]acetate is C=C1CN(Cc2ccc(C(=O)Cc3ccccc3N)cc2)C(CC(=O)OCC)c2ccccc21.
What is the InChIKey of ethyl 2-[2-[[4-[2-(2-aminophenyl)acetyl]phenyl]methyl]-4-methylidene-1,3-dihydroisoquinolin-1-yl]acetate?
The InChIKey is WMXSIGTWAKSXPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30N2O3/c1-3-34-29(33)17-27-25-10-6-5-9-24(25)20(2)18-31(27)19-21-12-14-22(15-13-21)28(32)16-23-8-4-7-11-26(23)30/h4-15,27H,2-3,16-19,30H2,1H3.
What are the key properties of ethyl 2-[2-[[4-[2-(2-aminophenyl)acetyl]phenyl]methyl]-4-methylidene-1,3-dihydroisoquinolin-1-yl]acetate?
ethyl 2-[2-[[4-[2-(2-aminophenyl)acetyl]phenyl]methyl]-4-methylidene-1,3-dihydroisoquinolin-1-yl]acetate has a molecular weight of 454.57 g/mol, XLogP of 5.22, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-[[4-[2-(2-aminophenyl)acetyl]phenyl]methyl]-4-methylidene-1,3-dihydroisoquinolin-1-yl]acetate is sourced from PubChem (CID 159170180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).