bis[1-[2-(3,4-dimethoxyphenyl)ethylamino]-3-[[8-(2-methoxyethoxy)-2-oxo-3,4-dihydro-1H-quinolin-5-yl]oxy]propan-2-yl] (Z)-but-2-enedioate

C54H68N4O16 — CID 88771503

IUPACbis[1-[2-(3,4-dimethoxyphenyl)ethylamino]-3-[[8-(2-methoxyethoxy)-2-oxo-3,4-dihydro-1H-quinolin-5-yl]oxy]propan-2-yl] (Z)-but-2-enedioate
SMILESCOCCOc1ccc(OCC(CNCCc2ccc(OC)c(OC)c2)OC(=O)/C=C\C(=O)OC(CNCCc2ccc(OC)c(OC)c2)COc2ccc(OCCOC)c3c2CCC(=O)N3)c2c1NC(=O)CC2
InChIInChI=1S/C54H68N4O16/c1-63-25-27-69-45-15-13-41(39-9-17-49(59)57-53(39)45)71-33-37(31-55-23-21-35-7-11-43(65-3)47(29-35)67-5)73-51(61)19-20-52(62)74-38(32-56-24-22-36-8-12-44(66-4)48(30-36)68-6)34-72-42-14-16-46(70-28-26-64-2)54-40(42)10-18-50(60)58-54/h7-8,11-16,19-20,29-30,37-38,55-56H,9-10,17-18,21-28,31-34H2,1-6H3,(H,57,59)(H,58,60)/b20-19-
InChIKeyGWVJOAJWCFUXBN-VXPUYCOJSA-N
MW1029.15 g/mol
LogP5.04
Rot. Bonds32

About bis[1-[2-(3,4-dimethoxyphenyl)ethylamino]-3-[[8-(2-methoxyethoxy)-2-oxo-3,4-dihydro-1H-quinolin-5-yl]oxy]propan-2-yl] (Z)-but-2-enedioate

bis[1-[2-(3,4-dimethoxyphenyl)ethylamino]-3-[[8-(2-methoxyethoxy)-2-oxo-3,4-dihydro-1H-quinolin-5-yl]oxy]propan-2-yl] (Z)-but-2-enedioate (PubChem CID 88771503) has the molecular formula C54H68N4O16 and a molecular weight of 1029.15 g/mol. Its IUPAC name is bis[1-[2-(3,4-dimethoxyphenyl)ethylamino]-3-[[8-(2-methoxyethoxy)-2-oxo-3,4-dihydro-1H-quinolin-5-yl]oxy]propan-2-yl] (Z)-but-2-enedioate.

Molecular Properties

Compound Namebis[1-[2-(3,4-dimethoxyphenyl)ethylamino]-3-[[8-(2-methoxyethoxy)-2-oxo-3,4-dihydro-1H-quinolin-5-yl]oxy]propan-2-yl] (Z)-but-2-enedioate
PubChem CID88771503
Molecular FormulaC54H68N4O16
Molecular Weight1029.15 g/mol
Exact Mass1028.46
IUPAC Namebis[1-[2-(3,4-dimethoxyphenyl)ethylamino]-3-[[8-(2-methoxyethoxy)-2-oxo-3,4-dihydro-1H-quinolin-5-yl]oxy]propan-2-yl] (Z)-but-2-enedioate
SMILESCOCCOc1ccc(OCC(CNCCc2ccc(OC)c(OC)c2)OC(=O)/C=C\C(=O)OC(CNCCc2ccc(OC)c(OC)c2)COc2ccc(OCCOC)c3c2CCC(=O)N3)c2c1NC(=O)CC2
InChIInChI=1S/C54H68N4O16/c1-63-25-27-69-45-15-13-41(39-9-17-49(59)57-53(39)45)71-33-37(31-55-23-21-35-7-11-43(65-3)47(29-35)67-5)73-51(61)19-20-52(62)74-38(32-56-24-22-36-8-12-44(66-4)48(30-36)68-6)34-72-42-14-16-46(70-28-26-64-2)54-40(42)10-18-50(60)58-54/h7-8,11-16,19-20,29-30,37-38,55-56H,9-10,17-18,21-28,31-34H2,1-6H3,(H,57,59)(H,58,60)/b20-19-
InChIKeyGWVJOAJWCFUXBN-VXPUYCOJSA-N
XLogP5.04
TPSA227.16 Ų
H-Bond Donors4
H-Bond Acceptors18
Rotatable Bonds32
Heavy Atoms74
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001029.15
LogP ≤ 55.04
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze bis[1-[2-(3,4-dimethoxyphenyl)ethylamino]-3-[[8-(2-methoxyethoxy)-2-oxo-3,4-dihydro-1H-quinolin-5-yl]oxy]propan-2-yl] (Z)-but-2-enedioate with MolForge

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Related Compounds

4-[[5-[3-[2-(3,4-dimethoxyphenyl)ethylamino]-2-hydroxypropoxy]-2-oxo-3,4-dihydro-1H-quinolin-8-yl]oxy]butanamide
CID 20570412
5-[3-[2-(3,4-dimethoxyphenyl)ethylamino]-2-hydroxypropoxy]-8-pent-2-ynoxy-3,4-dihydro-1H-quinolin-2-one
CID 20570428
8-but-2-ynoxy-5-[3-[2-(3,4-dimethoxyphenyl)ethylamino]-2-hydroxypropoxy]-3,4-dihydro-1H-quinolin-2-one
CID 20570374
ethyl N-[5-[3-[2-(3,4-dimethoxyphenyl)ethylamino]-2-hydroxypropoxy]-2-oxo-3,4-dihydro-1H-quinolin-8-yl]carbamate;hydrochloride
CID 21326405
5-[3-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]-2-hydroxypropoxy]-8-pent-4-ynoxy-3,4-dihydro-1H-quinolin-2-one
CID 20570344
N-[5-[3-[2-(3,4-dimethoxyphenyl)ethylamino]-2-hydroxypropoxy]-2-oxo-3,4-dihydro-1H-quinolin-7-yl]cyclohexanecarboxamide
CID 21326302
5-[3-[2-(3,4-dimethoxyphenyl)ethylamino]-2-hydroxypropoxy]-1-methyl-8-prop-2-enoxy-3,4-dihydroquinolin-2-one
CID 70581346
1-[2-(3,4-dimethoxyphenyl)ethylamino]-3-[2-(2-methoxyethoxymethyl)phenoxy]propan-2-ol
CID 23471094
5-[3-[2-(3,4-dimethoxyphenyl)ethylamino]-2-hydroxypropoxy]-1-ethyl-8-prop-1-ynoxy-3,4-dihydroquinolin-2-one
CID 70576617
8-but-2-ynoxy-5-[2-hydroxy-3-[2-(4-methoxyphenoxy)ethylamino]propoxy]-3,4-dihydro-1H-quinolin-2-one
CID 20570338
5-[3-[1-(3,4-dimethoxyphenoxy)propan-2-ylamino]-2-hydroxypropoxy]-8-hydroxy-3,4-dihydro-1H-quinolin-2-one
CID 20561362
N-[2-(3,4-dimethoxyphenyl)ethyl]-N'-(2-methoxyethyl)oxamide
CID 2250640

Frequently Asked Questions

What is the IUPAC name of bis[1-[2-(3,4-dimethoxyphenyl)ethylamino]-3-[[8-(2-methoxyethoxy)-2-oxo-3,4-dihydro-1H-quinolin-5-yl]oxy]propan-2-yl] (Z)-but-2-enedioate?
The IUPAC name of bis[1-[2-(3,4-dimethoxyphenyl)ethylamino]-3-[[8-(2-methoxyethoxy)-2-oxo-3,4-dihydro-1H-quinolin-5-yl]oxy]propan-2-yl] (Z)-but-2-enedioate (CID 88771503) is bis[1-[2-(3,4-dimethoxyphenyl)ethylamino]-3-[[8-(2-methoxyethoxy)-2-oxo-3,4-dihydro-1H-quinolin-5-yl]oxy]propan-2-yl] (Z)-but-2-enedioate.
What is the SMILES notation for bis[1-[2-(3,4-dimethoxyphenyl)ethylamino]-3-[[8-(2-methoxyethoxy)-2-oxo-3,4-dihydro-1H-quinolin-5-yl]oxy]propan-2-yl] (Z)-but-2-enedioate?
The canonical SMILES for bis[1-[2-(3,4-dimethoxyphenyl)ethylamino]-3-[[8-(2-methoxyethoxy)-2-oxo-3,4-dihydro-1H-quinolin-5-yl]oxy]propan-2-yl] (Z)-but-2-enedioate is COCCOc1ccc(OCC(CNCCc2ccc(OC)c(OC)c2)OC(=O)/C=C\C(=O)OC(CNCCc2ccc(OC)c(OC)c2)COc2ccc(OCCOC)c3c2CCC(=O)N3)c2c1NC(=O)CC2.
What is the InChIKey of bis[1-[2-(3,4-dimethoxyphenyl)ethylamino]-3-[[8-(2-methoxyethoxy)-2-oxo-3,4-dihydro-1H-quinolin-5-yl]oxy]propan-2-yl] (Z)-but-2-enedioate?
The InChIKey is GWVJOAJWCFUXBN-VXPUYCOJSA-N. The full InChI is InChI=1S/C54H68N4O16/c1-63-25-27-69-45-15-13-41(39-9-17-49(59)57-53(39)45)71-33-37(31-55-23-21-35-7-11-43(65-3)47(29-35)67-5)73-51(61)19-20-52(62)74-38(32-56-24-22-36-8-12-44(66-4)48(30-36)68-6)34-72-42-14-16-46(70-28-26-64-2)54-40(42)10-18-50(60)58-54/h7-8,11-16,19-20,29-30,37-38,55-56H,9-10,17-18,21-28,31-34H2,1-6H3,(H,57,59)(H,58,60)/b20-19-.
What are the key properties of bis[1-[2-(3,4-dimethoxyphenyl)ethylamino]-3-[[8-(2-methoxyethoxy)-2-oxo-3,4-dihydro-1H-quinolin-5-yl]oxy]propan-2-yl] (Z)-but-2-enedioate?
bis[1-[2-(3,4-dimethoxyphenyl)ethylamino]-3-[[8-(2-methoxyethoxy)-2-oxo-3,4-dihydro-1H-quinolin-5-yl]oxy]propan-2-yl] (Z)-but-2-enedioate has a molecular weight of 1029.15 g/mol, XLogP of 5.04, 32 rotatable bonds, 4 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for bis[1-[2-(3,4-dimethoxyphenyl)ethylamino]-3-[[8-(2-methoxyethoxy)-2-oxo-3,4-dihydro-1H-quinolin-5-yl]oxy]propan-2-yl] (Z)-but-2-enedioate is sourced from PubChem (CID 88771503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).