Chemical ID: 4160917

CCCOc1ccc(cc1)C2C(=C(Nc3n2nnn3)C)C(=O)Nc4ccccc4OC
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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