Chemical ID: 4160933

CCCCCOc1ccc(cc1OC)C2C(=C(Nc3n2nnn3)C)C(=O)Nc4ccccc4OC
Chemical ID:
4160933
Name [?]:
5-(3-methoxy-4-pentoxy-phenyl)-N-(2-methoxyphenyl)-3-methyl-2,6,7,8,9-pentazabicyclo[4.3.0]nona-3,7,9-triene-4-carboxamide
SMILES [?]:
CCCCCOc1ccc(cc1OC)C2C(=C(Nc3n2nnn3)C)C(=O)Nc4ccccc4OC
InChi [?]:
InChI=1/C25H30N6O4/c1-5-6-9-14-35-20-13-12-17(15-21(20)34-4)23-22(16(2)26-25-28-29-30-31(23)25)24(32)27-18-10-7-8-11-19(18)33-3/h7-8,10-13,15,23H,5-6,9,14H2,1-4H3,(H,27,32)(H,26,28,30)
InChi Info:
AuxInfo=1/1/N:1,24,35,14,2,3,30,31,4,29,32,9,8,5,11,17,10,28,33,7,12,16,15,25,19,18,27,23,22,21,20,26,34,13,6/rA:35cCCCCCOCCCCCCOCCCCNCNNNNCCONCCCCCCOC/rB:s1;s2;s3;s4;s5;s6;s7;d8;s9;d10;d7s11;s12;s13;s10;s15;d16;s17;s18;s15s19;s20;d21;d19s22;s17;s16;d25;s25;s27;s28;d29;s30;d31;d28s32;s33;s34;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C25H30N6O4
All Atoms:35
Heavy Atoms:35
Chiral Atoms:1
ZAP Information [?]
Total:10.7533
Area:693.115
Solvation:-6.57461
Coulombic:-61.9234
Bond Count [?]
All:38
Single:28
Double:10
Rotors:11
Chiral:0
Rigid Segments:9
Chemical Properties
Molecular Weight:478.544
H-Bond Donors:2
H-Bond Acceptors:6
XLogP:3.53
LogP (Chemaxon):3.12

Name Annotations

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Experimental Annotations

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Descriptor Annotations

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