[2-ethyl-7-methoxy-1-oxo-6-(2-quinolin-2-ylethoxy)isoquinolin-4-yl] N-butylcarbamate

C28H31N3O5 — CID 129111351

IUPAC[2-ethyl-7-methoxy-1-oxo-6-(2-quinolin-2-ylethoxy)isoquinolin-4-yl] N-butylcarbamate
SMILESCCCCNC(=O)Oc1cn(CC)c(=O)c2cc(OC)c(OCCc3ccc4ccccc4n3)cc12
InChIInChI=1S/C28H31N3O5/c1-4-6-14-29-28(33)36-26-18-31(5-2)27(32)22-17-24(34-3)25(16-21(22)26)35-15-13-20-12-11-19-9-7-8-10-23(19)30-20/h7-12,16-18H,4-6,13-15H2,1-3H3,(H,29,33)
InChIKeyOVUUJLRMOBTKIS-UHFFFAOYSA-N
MW489.57 g/mol
LogP5.09
Rot. Bonds10

About [2-ethyl-7-methoxy-1-oxo-6-(2-quinolin-2-ylethoxy)isoquinolin-4-yl] N-butylcarbamate

[2-ethyl-7-methoxy-1-oxo-6-(2-quinolin-2-ylethoxy)isoquinolin-4-yl] N-butylcarbamate (PubChem CID 129111351) has the molecular formula C28H31N3O5 and a molecular weight of 489.57 g/mol. Its IUPAC name is [2-ethyl-7-methoxy-1-oxo-6-(2-quinolin-2-ylethoxy)isoquinolin-4-yl] N-butylcarbamate.

Molecular Properties

Compound Name[2-ethyl-7-methoxy-1-oxo-6-(2-quinolin-2-ylethoxy)isoquinolin-4-yl] N-butylcarbamate
PubChem CID129111351
Molecular FormulaC28H31N3O5
Molecular Weight489.57 g/mol
Exact Mass489.23
IUPAC Name[2-ethyl-7-methoxy-1-oxo-6-(2-quinolin-2-ylethoxy)isoquinolin-4-yl] N-butylcarbamate
SMILESCCCCNC(=O)Oc1cn(CC)c(=O)c2cc(OC)c(OCCc3ccc4ccccc4n3)cc12
InChIInChI=1S/C28H31N3O5/c1-4-6-14-29-28(33)36-26-18-31(5-2)27(32)22-17-24(34-3)25(16-21(22)26)35-15-13-20-12-11-19-9-7-8-10-23(19)30-20/h7-12,16-18H,4-6,13-15H2,1-3H3,(H,29,33)
InChIKeyOVUUJLRMOBTKIS-UHFFFAOYSA-N
XLogP5.09
TPSA91.68 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.57
LogP ≤ 55.09
H-Bond Donors ≤ 51
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 [2-ethyl-7-methoxy-1-oxo-6-(2-quinolin-2-ylethoxy)isoquinolin-4-yl] N-butylcarbamate?
The IUPAC name of [2-ethyl-7-methoxy-1-oxo-6-(2-quinolin-2-ylethoxy)isoquinolin-4-yl] N-butylcarbamate (CID 129111351) is [2-ethyl-7-methoxy-1-oxo-6-(2-quinolin-2-ylethoxy)isoquinolin-4-yl] N-butylcarbamate.
What is the SMILES notation for [2-ethyl-7-methoxy-1-oxo-6-(2-quinolin-2-ylethoxy)isoquinolin-4-yl] N-butylcarbamate?
The canonical SMILES for [2-ethyl-7-methoxy-1-oxo-6-(2-quinolin-2-ylethoxy)isoquinolin-4-yl] N-butylcarbamate is CCCCNC(=O)Oc1cn(CC)c(=O)c2cc(OC)c(OCCc3ccc4ccccc4n3)cc12.
What is the InChIKey of [2-ethyl-7-methoxy-1-oxo-6-(2-quinolin-2-ylethoxy)isoquinolin-4-yl] N-butylcarbamate?
The InChIKey is OVUUJLRMOBTKIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31N3O5/c1-4-6-14-29-28(33)36-26-18-31(5-2)27(32)22-17-24(34-3)25(16-21(22)26)35-15-13-20-12-11-19-9-7-8-10-23(19)30-20/h7-12,16-18H,4-6,13-15H2,1-3H3,(H,29,33).
What are the key properties of [2-ethyl-7-methoxy-1-oxo-6-(2-quinolin-2-ylethoxy)isoquinolin-4-yl] N-butylcarbamate?
[2-ethyl-7-methoxy-1-oxo-6-(2-quinolin-2-ylethoxy)isoquinolin-4-yl] N-butylcarbamate has a molecular weight of 489.57 g/mol, XLogP of 5.09, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-ethyl-7-methoxy-1-oxo-6-(2-quinolin-2-ylethoxy)isoquinolin-4-yl] N-butylcarbamate is sourced from PubChem (CID 129111351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).