methyl 2-ethyl-7-methoxy-1-oxo-6-(3-quinolin-2-ylpropoxy)isoquinoline-4-carboxylate

C26H26N2O5 — CID 86682877

IUPACmethyl 2-ethyl-7-methoxy-1-oxo-6-(3-quinolin-2-ylpropoxy)isoquinoline-4-carboxylate
SMILESCCn1cc(C(=O)OC)c2cc(OCCCc3ccc4ccccc4n3)c(OC)cc2c1=O
InChIInChI=1S/C26H26N2O5/c1-4-28-16-21(26(30)32-3)19-14-24(23(31-2)15-20(19)25(28)29)33-13-7-9-18-12-11-17-8-5-6-10-22(17)27-18/h5-6,8,10-12,14-16H,4,7,9,13H2,1-3H3
InChIKeyMZVDJGSTLVJGLZ-UHFFFAOYSA-N
MW446.50 g/mol
LogP4.38
Rot. Bonds8

About methyl 2-ethyl-7-methoxy-1-oxo-6-(3-quinolin-2-ylpropoxy)isoquinoline-4-carboxylate

methyl 2-ethyl-7-methoxy-1-oxo-6-(3-quinolin-2-ylpropoxy)isoquinoline-4-carboxylate (PubChem CID 86682877) has the molecular formula C26H26N2O5 and a molecular weight of 446.50 g/mol. Its IUPAC name is methyl 2-ethyl-7-methoxy-1-oxo-6-(3-quinolin-2-ylpropoxy)isoquinoline-4-carboxylate.

Molecular Properties

Compound Namemethyl 2-ethyl-7-methoxy-1-oxo-6-(3-quinolin-2-ylpropoxy)isoquinoline-4-carboxylate
PubChem CID86682877
Molecular FormulaC26H26N2O5
Molecular Weight446.50 g/mol
Exact Mass446.18
IUPAC Namemethyl 2-ethyl-7-methoxy-1-oxo-6-(3-quinolin-2-ylpropoxy)isoquinoline-4-carboxylate
SMILESCCn1cc(C(=O)OC)c2cc(OCCCc3ccc4ccccc4n3)c(OC)cc2c1=O
InChIInChI=1S/C26H26N2O5/c1-4-28-16-21(26(30)32-3)19-14-24(23(31-2)15-20(19)25(28)29)33-13-7-9-18-12-11-17-8-5-6-10-22(17)27-18/h5-6,8,10-12,14-16H,4,7,9,13H2,1-3H3
InChIKeyMZVDJGSTLVJGLZ-UHFFFAOYSA-N
XLogP4.38
TPSA79.65 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.50
LogP ≤ 54.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 2-ethyl-7-methoxy-1-oxo-6-(3-quinolin-2-ylpropoxy)isoquinoline-4-carboxylate?
The IUPAC name of methyl 2-ethyl-7-methoxy-1-oxo-6-(3-quinolin-2-ylpropoxy)isoquinoline-4-carboxylate (CID 86682877) is methyl 2-ethyl-7-methoxy-1-oxo-6-(3-quinolin-2-ylpropoxy)isoquinoline-4-carboxylate.
What is the SMILES notation for methyl 2-ethyl-7-methoxy-1-oxo-6-(3-quinolin-2-ylpropoxy)isoquinoline-4-carboxylate?
The canonical SMILES for methyl 2-ethyl-7-methoxy-1-oxo-6-(3-quinolin-2-ylpropoxy)isoquinoline-4-carboxylate is CCn1cc(C(=O)OC)c2cc(OCCCc3ccc4ccccc4n3)c(OC)cc2c1=O.
What is the InChIKey of methyl 2-ethyl-7-methoxy-1-oxo-6-(3-quinolin-2-ylpropoxy)isoquinoline-4-carboxylate?
The InChIKey is MZVDJGSTLVJGLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26N2O5/c1-4-28-16-21(26(30)32-3)19-14-24(23(31-2)15-20(19)25(28)29)33-13-7-9-18-12-11-17-8-5-6-10-22(17)27-18/h5-6,8,10-12,14-16H,4,7,9,13H2,1-3H3.
What are the key properties of methyl 2-ethyl-7-methoxy-1-oxo-6-(3-quinolin-2-ylpropoxy)isoquinoline-4-carboxylate?
methyl 2-ethyl-7-methoxy-1-oxo-6-(3-quinolin-2-ylpropoxy)isoquinoline-4-carboxylate has a molecular weight of 446.50 g/mol, XLogP of 4.38, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-ethyl-7-methoxy-1-oxo-6-(3-quinolin-2-ylpropoxy)isoquinoline-4-carboxylate is sourced from PubChem (CID 86682877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).