Chemical ID: 5295448

COCCn1c(=N)c(cc2c1nc3ccccn3c2=O)C(=O)N4CCC(CC4)Cc5ccccc5
Chemical ID:
5295448
Name [?]:
None
SMILES [?]:
COCCn1c(=N)c(cc2c1nc3ccccn3c2=O)C(=O)N4CCC(CC4)Cc5ccccc5
InChi [?]:
InChI=1/C27H29N5O3/c1-35-16-15-32-24(28)21(18-22-25(32)29-23-9-5-6-12-31(23)27(22)34)26(33)30-13-10-20(11-14-30)17-19-7-3-2-4-8-19/h2-9,12,18,20,28H,10-11,13-17H2,1H3
InChi Info:
AuxInfo=1/0/N:1,33,32,34,15,16,31,35,14,25,27,17,24,28,4,3,29,9,30,26,8,10,13,6,11,21,19,7,12,23,18,5,22,20,2/E:(3,4)(7,8)(10,11)(13,14)/rA:35nCOCCNCNCCCCNCCCCCNCOCONCCCCCCCCCCCC/rB:s1;s2;s3;s4;s5;w6;s6;d8;s9;s5d10;s11;d12;s13;d14;s15;d16;s13s17;s10s18;d19;s8;d21;s21;s23;s24;s25;s26;s23s27;s26;s29;s30;d31;s32;d33;d30s34;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C27H29N5O3
All Atoms:35
Heavy Atoms:35
Chiral Atoms:0
ZAP Information [?]
Total:13.0991
Area:707.918
Solvation:-4.59885
Coulombic:-66.9042
Bond Count [?]
All:39
Single:28
Double:11
Rotors:7
Chiral:1
Rigid Segments:6
Chemical Properties
Molecular Weight:471.551
H-Bond Donors:1
H-Bond Acceptors:5
XLogP:2.65
LogP (Chemaxon):3.86

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