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Chemical ID: 4160933
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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