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Chemical ID: 6044505
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 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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