Chemical ID: 5513325

COc1cc2c(cc1OC)CN(CC2)C(=O)CNC(=O)c3ccco3
Chemical ID:
5513325
Name [?]:
N-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)carbonylmethyl]furan-2-carboxamide
SMILES [?]:
COc1cc2c(cc1OC)CN(CC2)C(=O)CNC(=O)c3ccco3
InChi [?]:
InChI=1/C18H20N2O5/c1-23-15-8-12-5-6-20(11-13(12)9-16(15)24-2)17(21)10-19-18(22)14-4-3-7-25-14/h3-4,7-9H,5-6,10-11H2,1-2H3,(H,19,22)
InChi Info:
AuxInfo=1/1/N:1,10,23,22,14,13,24,4,7,17,11,5,6,21,3,8,15,19,18,12,16,20,2,9,25/rA:25nCOCCCCCCOCCNCCCOCNCOCCCCO/rB:s1;s2;s3;d4;s5;d6;d3s7;s8;s9;s6;s11;s12;s5s13;s12;d15;s15;s17;s18;d19;s19;d21;s22;d23;s21s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C18H20N2O5
All Atoms:25
Heavy Atoms:25
Chiral Atoms:0
ZAP Information [?]
Total:7.07711
Area:559.473
Solvation:-6.90972
Coulombic:-59.4918
Bond Count [?]
All:27
Single:20
Double:7
Rotors:7
Chiral:0
Rigid Segments:7
Chemical Properties
Molecular Weight:344.362
H-Bond Donors:1
H-Bond Acceptors:6
XLogP:0.56
LogP (Chemaxon):0.32

Name Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

ChemicalMix SourceExternal IDDescriptorValue

Experimental Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical MixSourceExternal IDDescriptorValue

Descriptor Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical MixSourceExternal IDDescriptorValue