Chemical ID: 5990095

CCOC(=O)C1=C(N(C(=O)CC1c2ccccc2)Cc3cccc(c3)C(=O)NC4CC4)C
Chemical ID:
5990095
Name [?]:
ethyl 1-[[3-(cyclopropylcarbamoyl)phenyl]methyl]-2-methyl-6-oxo-4-phenyl-4,5-dihydropyridine-3-carboxylate
SMILES [?]:
CCOC(=O)C1=C(N(C(=O)CC1c2ccccc2)Cc3cccc(c3)C(=O)NC4CC4)C
InChi [?]:
InChI=1/C26H28N2O4/c1-3-32-26(31)24-17(2)28(23(29)15-22(24)19-9-5-4-6-10-19)16-18-8-7-11-20(14-18)25(30)27-21-12-13-21/h4-11,14,21-22H,3,12-13,15-16H2,1-2H3,(H,27,30)
InChi Info:
AuxInfo=1/1/N:1,32,2,16,15,17,22,21,14,18,23,30,31,25,11,19,7,20,13,24,29,12,9,6,26,4,28,8,10,27,5,3/E:(5,6)(9,10)(12,13)/rA:32cCCOCOCCNCOCCCCCCCCCCCCCCCCONCCCC/rB:s1;s2;s3;d4;s4;d6;s7;s8;d9;s9;s6s11;s12;s13;d14;s15;d16;d13s17;s8;s19;s20;d21;s22;d23;d20s24;s24;d26;s26;s28;s29;s29s30;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C26H28N2O4
All Atoms:32
Heavy Atoms:32
Chiral Atoms:1
ZAP Information [?]
Total:12.5697
Area:666.176
Solvation:-4.08474
Coulombic:-57.8383
Bond Count [?]
All:35
Single:25
Double:10
Rotors:9
Chiral:0
Rigid Segments:7
Chemical Properties
Molecular Weight:432.512
H-Bond Donors:1
H-Bond Acceptors:6
XLogP:3.4
LogP (Chemaxon):2.07

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