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Chemical ID: 4160917
Chemical ID:
4160917
Name [?]:
N-(2-methoxyphenyl)-3-methyl-5-(4-propoxyphenyl)-2,6,7,8,9-pentazabicyclo[4.3.0]nona-3,7,9-triene-4-carboxamide
SMILES [?]:
CCCOc1ccc(cc1)C2C(=C(Nc3n2nnn3)C)C(=O)Nc4ccccc4OC
InChi [?]:
InChI=1/C22H24N6O3/c1-4-13-31-16-11-9-15(10-12-16)20-19(14(2)23-22-25-26-27-28(20)22)21(29)24-17-7-5-6-8-18(17)30-3/h5-12,20H,4,13H2,1-3H3,(H,24,29)(H,23,25,27)
InChi Info:
AuxInfo=1/1/N:1,20,31,2,26,27,25,28,7,9,6,10,3,13,8,5,24,29,12,11,21,15,14,23,19,18,17,16,22,30,4/E:(9,10)(11,12)/rA:31cCCCOCCCCCCCCCNCNNNNCCONCCCCCCOC/rB:s1;s2;s3;s4;s5;d6;s7;d8;d5s9;s8;s11;d12;s13;s14;s11s15;s16;d17;d15s18;s13;s12;d21;s21;s23;s24;d25;s26;d27;d24s28;s29;s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C22H24N6O3 |
All Atoms: | 31 |
Heavy Atoms: | 31 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 10.6834 |
Area: | 610.464 |
Solvation: | -4.57815 |
Coulombic: | -55.0816 |
Bond Count [?]
All: | 34 |
Single: | 24 |
Double: | 10 |
Rotors: | 8 |
Chiral: | 0 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 420.465 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 5 |
XLogP: | 2.74 |
LogP (Chemaxon): | 2.58 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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