ethyl 7-chloro-1-(2-oxo-1-phenylbutyl)isoquinoline-3-carboxylate

C22H20ClNO3 — CID 24879579

IUPACethyl 7-chloro-1-(2-oxo-1-phenylbutyl)isoquinoline-3-carboxylate
SMILESCCOC(=O)c1cc2ccc(Cl)cc2c(C(C(=O)CC)c2ccccc2)n1
InChIInChI=1S/C22H20ClNO3/c1-3-19(25)20(14-8-6-5-7-9-14)21-17-13-16(23)11-10-15(17)12-18(24-21)22(26)27-4-2/h5-13,20H,3-4H2,1-2H3
InChIKeyISHXBCNXBQIEFN-UHFFFAOYSA-N
MW381.86 g/mol
LogP5.18
Rot. Bonds6

About ethyl 7-chloro-1-(2-oxo-1-phenylbutyl)isoquinoline-3-carboxylate

ethyl 7-chloro-1-(2-oxo-1-phenylbutyl)isoquinoline-3-carboxylate (PubChem CID 24879579) has the molecular formula C22H20ClNO3 and a molecular weight of 381.86 g/mol. Its IUPAC name is ethyl 7-chloro-1-(2-oxo-1-phenylbutyl)isoquinoline-3-carboxylate.

Molecular Properties

Compound Nameethyl 7-chloro-1-(2-oxo-1-phenylbutyl)isoquinoline-3-carboxylate
PubChem CID24879579
Molecular FormulaC22H20ClNO3
Molecular Weight381.86 g/mol
Exact Mass381.11
IUPAC Nameethyl 7-chloro-1-(2-oxo-1-phenylbutyl)isoquinoline-3-carboxylate
SMILESCCOC(=O)c1cc2ccc(Cl)cc2c(C(C(=O)CC)c2ccccc2)n1
InChIInChI=1S/C22H20ClNO3/c1-3-19(25)20(14-8-6-5-7-9-14)21-17-13-16(23)11-10-15(17)12-18(24-21)22(26)27-4-2/h5-13,20H,3-4H2,1-2H3
InChIKeyISHXBCNXBQIEFN-UHFFFAOYSA-N
XLogP5.18
TPSA56.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500381.86
LogP ≤ 55.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze ethyl 7-chloro-1-(2-oxo-1-phenylbutyl)isoquinoline-3-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethyl 7-chloro-1-(2-oxo-1-phenylbutyl)isoquinoline-3-carboxylate?
The IUPAC name of ethyl 7-chloro-1-(2-oxo-1-phenylbutyl)isoquinoline-3-carboxylate (CID 24879579) is ethyl 7-chloro-1-(2-oxo-1-phenylbutyl)isoquinoline-3-carboxylate.
What is the SMILES notation for ethyl 7-chloro-1-(2-oxo-1-phenylbutyl)isoquinoline-3-carboxylate?
The canonical SMILES for ethyl 7-chloro-1-(2-oxo-1-phenylbutyl)isoquinoline-3-carboxylate is CCOC(=O)c1cc2ccc(Cl)cc2c(C(C(=O)CC)c2ccccc2)n1.
What is the InChIKey of ethyl 7-chloro-1-(2-oxo-1-phenylbutyl)isoquinoline-3-carboxylate?
The InChIKey is ISHXBCNXBQIEFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20ClNO3/c1-3-19(25)20(14-8-6-5-7-9-14)21-17-13-16(23)11-10-15(17)12-18(24-21)22(26)27-4-2/h5-13,20H,3-4H2,1-2H3.
What are the key properties of ethyl 7-chloro-1-(2-oxo-1-phenylbutyl)isoquinoline-3-carboxylate?
ethyl 7-chloro-1-(2-oxo-1-phenylbutyl)isoquinoline-3-carboxylate has a molecular weight of 381.86 g/mol, XLogP of 5.18, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 7-chloro-1-(2-oxo-1-phenylbutyl)isoquinoline-3-carboxylate is sourced from PubChem (CID 24879579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).