Chemical ID: 6044538

CC(C)c1ccc(cc1)C2C3=C(CN(C3=O)Cc4ccccn4)N(C(=O)N2)CC=C
Chemical ID:
6044538
Name [?]:
5-allyl-2-(4-isopropylphenyl)-8-(2-pyridylmethyl)-3,5,8-triazabicyclo[4.3.0]non-10-ene-4,9-dione
SMILES [?]:
CC(C)c1ccc(cc1)C2C3=C(CN(C3=O)Cc4ccccn4)N(C(=O)N2)CC=C
InChi [?]:
InChI=1/C24H26N4O2/c1-4-13-28-20-15-27(14-19-7-5-6-12-25-19)23(29)21(20)22(26-24(28)30)18-10-8-17(9-11-18)16(2)3/h4-12,16,22H,1,13-15H2,2-3H3,(H,26,30)
InChi Info:
AuxInfo=1/1/N:30,1,3,29,20,21,19,5,9,6,8,22,28,17,13,2,4,7,18,12,11,10,15,25,23,27,14,24,16,26/E:(2,3)(8,9)(10,11)/rA:30cCCCCCCCCCCCCCNCOCCCCCCNNCONCCC/rB:s1;s2;s2;s4;d5;s6;d7;d4s8;s7;s10;d11;s12;s13;s11s14;d15;s14;s17;s18;d19;s20;d21;d18s22;s12;s24;d25;s10s25;s24;s28;d29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C24H26N4O2
All Atoms:30
Heavy Atoms:30
Chiral Atoms:1
ZAP Information [?]
Total:12.3248
Area:626.819
Solvation:-3.34571
Coulombic:-55.0064
Bond Count [?]
All:33
Single:23
Double:10
Rotors:6
Chiral:0
Rigid Segments:5
Chemical Properties
Molecular Weight:402.489
H-Bond Donors:1
H-Bond Acceptors:5
XLogP:2.69
LogP (Chemaxon):2.09

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