carbon dioxide;dimethyl (Z)-2-[(6-methoxyquinolin-8-yl)amino]but-2-enedioate;methanol;6-methoxyquinolin-8-amine;methyl but-2-ynoate

C33H36N4O11 — CID 160935236

IUPACcarbon dioxide;dimethyl (Z)-2-[(6-methoxyquinolin-8-yl)amino]but-2-enedioate;methanol;6-methoxyquinolin-8-amine;methyl but-2-ynoate
SMILESCC#CC(=O)OC.CO.COC(=O)/C=C(\Nc1cc(OC)cc2cccnc12)C(=O)OC.COc1cc(N)c2ncccc2c1.O=C=O
InChIInChI=1S/C16H16N2O5.C10H10N2O.C5H6O2.CO2.CH4O/c1-21-11-7-10-5-4-6-17-15(10)12(8-11)18-13(16(20)23-3)9-14(19)22-2;1-13-8-5-7-3-2-4-12-10(7)9(11)6-8;1-3-4-5(6)7-2;2-1-3;1-2/h4-9,18H,1-3H3;2-6H,11H2,1H3;1-2H3;;2H,1H3/b13-9-;;;;
InChIKeySTUDYPDBYSCLEN-FEGRSWJESA-N
MW664.67 g/mol
LogP2.92
Rot. Bonds6

About carbon dioxide;dimethyl (Z)-2-[(6-methoxyquinolin-8-yl)amino]but-2-enedioate;methanol;6-methoxyquinolin-8-amine;methyl but-2-ynoate

carbon dioxide;dimethyl (Z)-2-[(6-methoxyquinolin-8-yl)amino]but-2-enedioate;methanol;6-methoxyquinolin-8-amine;methyl but-2-ynoate (PubChem CID 160935236) has the molecular formula C33H36N4O11 and a molecular weight of 664.67 g/mol. Its IUPAC name is carbon dioxide;dimethyl (Z)-2-[(6-methoxyquinolin-8-yl)amino]but-2-enedioate;methanol;6-methoxyquinolin-8-amine;methyl but-2-ynoate.

Molecular Properties

Compound Namecarbon dioxide;dimethyl (Z)-2-[(6-methoxyquinolin-8-yl)amino]but-2-enedioate;methanol;6-methoxyquinolin-8-amine;methyl but-2-ynoate
PubChem CID160935236
Molecular FormulaC33H36N4O11
Molecular Weight664.67 g/mol
Exact Mass664.24
IUPAC Namecarbon dioxide;dimethyl (Z)-2-[(6-methoxyquinolin-8-yl)amino]but-2-enedioate;methanol;6-methoxyquinolin-8-amine;methyl but-2-ynoate
SMILESCC#CC(=O)OC.CO.COC(=O)/C=C(\Nc1cc(OC)cc2cccnc12)C(=O)OC.COc1cc(N)c2ncccc2c1.O=C=O
InChIInChI=1S/C16H16N2O5.C10H10N2O.C5H6O2.CO2.CH4O/c1-21-11-7-10-5-4-6-17-15(10)12(8-11)18-13(16(20)23-3)9-14(19)22-2;1-13-8-5-7-3-2-4-12-10(7)9(11)6-8;1-3-4-5(6)7-2;2-1-3;1-2/h4-9,18H,1-3H3;2-6H,11H2,1H3;1-2H3;;2H,1H3/b13-9-;;;;
InChIKeySTUDYPDBYSCLEN-FEGRSWJESA-N
XLogP2.92
TPSA215.56 Ų
H-Bond Donors3
H-Bond Acceptors15
Rotatable Bonds6
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500664.67
LogP ≤ 52.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_5', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

6-methoxyquinolin-8-amine;hydrochloride
CID 51063263
N-(6-methoxyquinolin-8-yl)benzamide
CID 684962
dimethyl (E)-2-[(8-chloroquinolin-5-yl)amino]but-2-enedioate
CID 168570415
N-(6-methoxyquinolin-8-yl)cyclohexanecarboxamide
CID 684971
N-(6-methoxyquinolin-8-yl)oxolane-2-carboxamide
CID 110715523
2-[2-[(6-methoxyquinolin-8-yl)amino]ethyl]guanidine
CID 504257
N'-(6-methoxyquinolin-8-yl)-N-[3-[6-[3-[[4-[(6-methoxyquinolin-8-yl)amino]-4-oxobutanoyl]amino]propylamino]hexylamino]propyl]butanediamide
CID 164627794
dimethyl (E)-2-(2-bromo-4-methoxyanilino)but-2-enedioate
CID 168568946
dihydroxy(oxo)azanium;2-[2-[(6-methoxyquinolin-8-yl)amino]ethyl]guanidine
CID 6332174
2-(3-fluorophenoxy)-N-(6-methoxyquinolin-8-yl)acetamide
CID 110715536
2-[[(E)-1,4-dimethoxy-1,4-dioxobut-2-en-2-yl]amino]-5-methoxybenzoic acid
CID 168569978
dimethyl (E)-2-(5-methoxy-2-nitroanilino)but-2-enedioate
CID 168569594

Frequently Asked Questions

What is the IUPAC name of carbon dioxide;dimethyl (Z)-2-[(6-methoxyquinolin-8-yl)amino]but-2-enedioate;methanol;6-methoxyquinolin-8-amine;methyl but-2-ynoate?
The IUPAC name of carbon dioxide;dimethyl (Z)-2-[(6-methoxyquinolin-8-yl)amino]but-2-enedioate;methanol;6-methoxyquinolin-8-amine;methyl but-2-ynoate (CID 160935236) is carbon dioxide;dimethyl (Z)-2-[(6-methoxyquinolin-8-yl)amino]but-2-enedioate;methanol;6-methoxyquinolin-8-amine;methyl but-2-ynoate.
What is the SMILES notation for carbon dioxide;dimethyl (Z)-2-[(6-methoxyquinolin-8-yl)amino]but-2-enedioate;methanol;6-methoxyquinolin-8-amine;methyl but-2-ynoate?
The canonical SMILES for carbon dioxide;dimethyl (Z)-2-[(6-methoxyquinolin-8-yl)amino]but-2-enedioate;methanol;6-methoxyquinolin-8-amine;methyl but-2-ynoate is CC#CC(=O)OC.CO.COC(=O)/C=C(\Nc1cc(OC)cc2cccnc12)C(=O)OC.COc1cc(N)c2ncccc2c1.O=C=O.
What is the InChIKey of carbon dioxide;dimethyl (Z)-2-[(6-methoxyquinolin-8-yl)amino]but-2-enedioate;methanol;6-methoxyquinolin-8-amine;methyl but-2-ynoate?
The InChIKey is STUDYPDBYSCLEN-FEGRSWJESA-N. The full InChI is InChI=1S/C16H16N2O5.C10H10N2O.C5H6O2.CO2.CH4O/c1-21-11-7-10-5-4-6-17-15(10)12(8-11)18-13(16(20)23-3)9-14(19)22-2;1-13-8-5-7-3-2-4-12-10(7)9(11)6-8;1-3-4-5(6)7-2;2-1-3;1-2/h4-9,18H,1-3H3;2-6H,11H2,1H3;1-2H3;;2H,1H3/b13-9-;;;;.
What are the key properties of carbon dioxide;dimethyl (Z)-2-[(6-methoxyquinolin-8-yl)amino]but-2-enedioate;methanol;6-methoxyquinolin-8-amine;methyl but-2-ynoate?
carbon dioxide;dimethyl (Z)-2-[(6-methoxyquinolin-8-yl)amino]but-2-enedioate;methanol;6-methoxyquinolin-8-amine;methyl but-2-ynoate has a molecular weight of 664.67 g/mol, XLogP of 2.92, 6 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for carbon dioxide;dimethyl (Z)-2-[(6-methoxyquinolin-8-yl)amino]but-2-enedioate;methanol;6-methoxyquinolin-8-amine;methyl but-2-ynoate is sourced from PubChem (CID 160935236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).