Chemical ID: 6044505

COc1cc(cc(c1)OC)C2C3=C(CN(C3=O)Cc4cccnc4)N(C(=O)N2)CC=C
Chemical ID:
6044505
Name [?]:
5-allyl-2-(3,5-dimethoxyphenyl)-8-(3-pyridylmethyl)-3,5,8-triazabicyclo[4.3.0]non-10-ene-4,9-dione
SMILES [?]:
COc1cc(cc(c1)OC)C2C3=C(CN(C3=O)Cc4cccnc4)N(C(=O)N2)CC=C
InChi [?]:
InChI=1/C23H24N4O4/c1-4-8-27-19-14-26(13-15-6-5-7-24-12-15)22(28)20(19)21(25-23(27)29)16-9-17(30-2)11-18(10-16)31-3/h4-7,9-12,21H,1,8,13-14H2,2-3H3,(H,25,29)
InChi Info:
AuxInfo=1/1/N:31,1,10,30,21,20,22,29,4,6,8,24,18,14,19,5,3,7,13,12,11,16,26,23,28,15,25,17,27,2,9/E:(2,3)(9,10)(17,18)(30,31)/rA:31cCOCCCCCCOCCCCCNCOCCCCCNCNCONCCC/rB:s1;s2;s3;d4;s5;d6;d3s7;s7;s9;s5;s11;d12;s13;s14;s12s15;d16;s15;s18;s19;d20;s21;d22;d19s23;s13;s25;d26;s11s26;s25;s29;d30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C23H24N4O4
All Atoms:31
Heavy Atoms:31
Chiral Atoms:1
ZAP Information [?]
Total:9.32583
Area:633.232
Solvation:-6.50498
Coulombic:-65.966
Bond Count [?]
All:34
Single:24
Double:10
Rotors:7
Chiral:0
Rigid Segments:6
Chemical Properties
Molecular Weight:420.461
H-Bond Donors:1
H-Bond Acceptors:7
XLogP:1.03
LogP (Chemaxon):0.24

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