Chemical ID: 6288940

CCOC(=O)C(C)Oc1cccc2c1ccn(c2=O)CC(=O)Nc3ccc(cc3)C
Chemical ID:
6288940
Name [?]:
ethyl 2-[[1-oxo-2-(p-tolylcarbamoylmethyl)-5-isoquinolyl]oxy]propanoate
SMILES [?]:
CCOC(=O)C(C)Oc1cccc2c1ccn(c2=O)CC(=O)Nc3ccc(cc3)C
InChi [?]:
InChI=1/C23H24N2O5/c1-4-29-23(28)16(3)30-20-7-5-6-19-18(20)12-13-25(22(19)27)14-21(26)24-17-10-8-15(2)9-11-17/h5-13,16H,4,14H2,1-3H3,(H,24,26)
InChi Info:
AuxInfo=1/1/N:1,30,7,2,11,12,10,26,28,25,29,15,16,20,27,6,24,14,13,9,21,18,4,23,17,22,19,5,3,8/E:(8,9)(10,11)/rA:30cCCOCOCCOCCCCCCCCNCOCCONCCCCCCC/rB:s1;s2;s3;d4;s4;s6;s6;s8;s9;d10;s11;d12;d9s13;s14;d15;s16;s13s17;d18;s17;s20;d21;s21;s23;s24;d25;s26;d27;d24s28;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C23H24N2O5
All Atoms:30
Heavy Atoms:30
Chiral Atoms:1
ZAP Information [?]
Total:10.8537
Area:651.638
Solvation:-5.43725
Coulombic:-64.6393
Bond Count [?]
All:32
Single:22
Double:10
Rotors:9
Chiral:0
Rigid Segments:6
Chemical Properties
Molecular Weight:408.447
H-Bond Donors:1
H-Bond Acceptors:6
XLogP:3.44
LogP (Chemaxon):3.54

Name Annotations

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Experimental Annotations

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Descriptor Annotations

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