bis[2-[3-[3-[1-(4-ethylpiperazin-1-yl)isoquinolin-3-yl]prop-2-enyl]phenoxy]ethyl] oxalate

C54H60N6O6 — CID 69179811

IUPACbis[2-[3-[3-[1-(4-ethylpiperazin-1-yl)isoquinolin-3-yl]prop-2-enyl]phenoxy]ethyl] oxalate
SMILESCCN1CCN(c2nc(C=CCc3cccc(OCCOC(=O)C(=O)OCCOc4cccc(CC=Cc5cc6ccccc6c(N6CCN(CC)CC6)n5)c4)c3)cc3ccccc23)CC1
InChIInChI=1S/C54H60N6O6/c1-3-57-25-29-59(30-26-57)51-49-23-7-5-17-43(49)39-45(55-51)19-9-13-41-15-11-21-47(37-41)63-33-35-65-53(61)54(62)66-36-34-64-48-22-12-16-42(38-48)14-10-20-46-40-44-18-6-8-24-50(44)52(56-46)60-31-27-58(4-2)28-32-60/h5-12,15-24,37-40H,3-4,13-14,25-36H2,1-2H3
InChIKeyBGHGOCVRLPBRTP-UHFFFAOYSA-N
MW889.11 g/mol
LogP8.12
Rot. Bonds18

About bis[2-[3-[3-[1-(4-ethylpiperazin-1-yl)isoquinolin-3-yl]prop-2-enyl]phenoxy]ethyl] oxalate

bis[2-[3-[3-[1-(4-ethylpiperazin-1-yl)isoquinolin-3-yl]prop-2-enyl]phenoxy]ethyl] oxalate (PubChem CID 69179811) has the molecular formula C54H60N6O6 and a molecular weight of 889.11 g/mol. Its IUPAC name is bis[2-[3-[3-[1-(4-ethylpiperazin-1-yl)isoquinolin-3-yl]prop-2-enyl]phenoxy]ethyl] oxalate.

Molecular Properties

Compound Namebis[2-[3-[3-[1-(4-ethylpiperazin-1-yl)isoquinolin-3-yl]prop-2-enyl]phenoxy]ethyl] oxalate
PubChem CID69179811
Molecular FormulaC54H60N6O6
Molecular Weight889.11 g/mol
Exact Mass888.46
IUPAC Namebis[2-[3-[3-[1-(4-ethylpiperazin-1-yl)isoquinolin-3-yl]prop-2-enyl]phenoxy]ethyl] oxalate
SMILESCCN1CCN(c2nc(C=CCc3cccc(OCCOC(=O)C(=O)OCCOc4cccc(CC=Cc5cc6ccccc6c(N6CCN(CC)CC6)n5)c4)c3)cc3ccccc23)CC1
InChIInChI=1S/C54H60N6O6/c1-3-57-25-29-59(30-26-57)51-49-23-7-5-17-43(49)39-45(55-51)19-9-13-41-15-11-21-47(37-41)63-33-35-65-53(61)54(62)66-36-34-64-48-22-12-16-42(38-48)14-10-20-46-40-44-18-6-8-24-50(44)52(56-46)60-31-27-58(4-2)28-32-60/h5-12,15-24,37-40H,3-4,13-14,25-36H2,1-2H3
InChIKeyBGHGOCVRLPBRTP-UHFFFAOYSA-N
XLogP8.12
TPSA109.80 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds18
Heavy Atoms66
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500889.11
LogP ≤ 58.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of bis[2-[3-[3-[1-(4-ethylpiperazin-1-yl)isoquinolin-3-yl]prop-2-enyl]phenoxy]ethyl] oxalate?
The IUPAC name of bis[2-[3-[3-[1-(4-ethylpiperazin-1-yl)isoquinolin-3-yl]prop-2-enyl]phenoxy]ethyl] oxalate (CID 69179811) is bis[2-[3-[3-[1-(4-ethylpiperazin-1-yl)isoquinolin-3-yl]prop-2-enyl]phenoxy]ethyl] oxalate.
What is the SMILES notation for bis[2-[3-[3-[1-(4-ethylpiperazin-1-yl)isoquinolin-3-yl]prop-2-enyl]phenoxy]ethyl] oxalate?
The canonical SMILES for bis[2-[3-[3-[1-(4-ethylpiperazin-1-yl)isoquinolin-3-yl]prop-2-enyl]phenoxy]ethyl] oxalate is CCN1CCN(c2nc(C=CCc3cccc(OCCOC(=O)C(=O)OCCOc4cccc(CC=Cc5cc6ccccc6c(N6CCN(CC)CC6)n5)c4)c3)cc3ccccc23)CC1.
What is the InChIKey of bis[2-[3-[3-[1-(4-ethylpiperazin-1-yl)isoquinolin-3-yl]prop-2-enyl]phenoxy]ethyl] oxalate?
The InChIKey is BGHGOCVRLPBRTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H60N6O6/c1-3-57-25-29-59(30-26-57)51-49-23-7-5-17-43(49)39-45(55-51)19-9-13-41-15-11-21-47(37-41)63-33-35-65-53(61)54(62)66-36-34-64-48-22-12-16-42(38-48)14-10-20-46-40-44-18-6-8-24-50(44)52(56-46)60-31-27-58(4-2)28-32-60/h5-12,15-24,37-40H,3-4,13-14,25-36H2,1-2H3.
What are the key properties of bis[2-[3-[3-[1-(4-ethylpiperazin-1-yl)isoquinolin-3-yl]prop-2-enyl]phenoxy]ethyl] oxalate?
bis[2-[3-[3-[1-(4-ethylpiperazin-1-yl)isoquinolin-3-yl]prop-2-enyl]phenoxy]ethyl] oxalate has a molecular weight of 889.11 g/mol, XLogP of 8.12, 18 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for bis[2-[3-[3-[1-(4-ethylpiperazin-1-yl)isoquinolin-3-yl]prop-2-enyl]phenoxy]ethyl] oxalate is sourced from PubChem (CID 69179811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).