ethyl 4-oxo-1-[(6-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)methyl]quinolizine-3-carboxylate

C28H26N2O3 — CID 58157212

IUPACethyl 4-oxo-1-[(6-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)methyl]quinolizine-3-carboxylate
SMILESCCOC(=O)c1cc(CN2CCc3cc(-c4ccccc4)ccc3C2)c2ccccn2c1=O
InChIInChI=1S/C28H26N2O3/c1-2-33-28(32)25-17-24(26-10-6-7-14-30(26)27(25)31)19-29-15-13-22-16-21(11-12-23(22)18-29)20-8-4-3-5-9-20/h3-12,14,16-17H,2,13,15,18-19H2,1H3
InChIKeyWFIMLMIBMBNCRJ-UHFFFAOYSA-N
MW438.53 g/mol
LogP4.70
Rot. Bonds5

About ethyl 4-oxo-1-[(6-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)methyl]quinolizine-3-carboxylate

ethyl 4-oxo-1-[(6-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)methyl]quinolizine-3-carboxylate (PubChem CID 58157212) has the molecular formula C28H26N2O3 and a molecular weight of 438.53 g/mol. Its IUPAC name is ethyl 4-oxo-1-[(6-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)methyl]quinolizine-3-carboxylate.

Molecular Properties

Compound Nameethyl 4-oxo-1-[(6-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)methyl]quinolizine-3-carboxylate
PubChem CID58157212
Molecular FormulaC28H26N2O3
Molecular Weight438.53 g/mol
Exact Mass438.19
IUPAC Nameethyl 4-oxo-1-[(6-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)methyl]quinolizine-3-carboxylate
SMILESCCOC(=O)c1cc(CN2CCc3cc(-c4ccccc4)ccc3C2)c2ccccn2c1=O
InChIInChI=1S/C28H26N2O3/c1-2-33-28(32)25-17-24(26-10-6-7-14-30(26)27(25)31)19-29-15-13-22-16-21(11-12-23(22)18-29)20-8-4-3-5-9-20/h3-12,14,16-17H,2,13,15,18-19H2,1H3
InChIKeyWFIMLMIBMBNCRJ-UHFFFAOYSA-N
XLogP4.70
TPSA51.02 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.53
LogP ≤ 54.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-oxo-1-[(6-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)methyl]quinolizine-3-carboxylate?
The IUPAC name of ethyl 4-oxo-1-[(6-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)methyl]quinolizine-3-carboxylate (CID 58157212) is ethyl 4-oxo-1-[(6-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)methyl]quinolizine-3-carboxylate.
What is the SMILES notation for ethyl 4-oxo-1-[(6-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)methyl]quinolizine-3-carboxylate?
The canonical SMILES for ethyl 4-oxo-1-[(6-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)methyl]quinolizine-3-carboxylate is CCOC(=O)c1cc(CN2CCc3cc(-c4ccccc4)ccc3C2)c2ccccn2c1=O.
What is the InChIKey of ethyl 4-oxo-1-[(6-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)methyl]quinolizine-3-carboxylate?
The InChIKey is WFIMLMIBMBNCRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26N2O3/c1-2-33-28(32)25-17-24(26-10-6-7-14-30(26)27(25)31)19-29-15-13-22-16-21(11-12-23(22)18-29)20-8-4-3-5-9-20/h3-12,14,16-17H,2,13,15,18-19H2,1H3.
What are the key properties of ethyl 4-oxo-1-[(6-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)methyl]quinolizine-3-carboxylate?
ethyl 4-oxo-1-[(6-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)methyl]quinolizine-3-carboxylate has a molecular weight of 438.53 g/mol, XLogP of 4.70, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-oxo-1-[(6-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)methyl]quinolizine-3-carboxylate is sourced from PubChem (CID 58157212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).