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Chemical ID: 3918433
Chemical ID:
3918433
Name [?]:
8-(4-methoxyphenyl)-N-[(4-methoxyphenyl)methyl]-4-methyl-6,9-diazabicyclo[4.3.0]nona-2,4,7,9-tetraen-7-amine
SMILES [?]:
Cc1ccc2nc(c(n2c1)NCc3ccc(cc3)OC)c4ccc(cc4)OC
InChi [?]:
InChI=1/C23H23N3O2/c1-16-4-13-21-25-22(18-7-11-20(28-3)12-8-18)23(26(21)15-16)24-14-17-5-9-19(27-2)10-6-17/h4-13,15,24H,14H2,1-3H3
InChi Info:
AuxInfo=1/0/N:1,20,28,3,14,18,22,26,15,17,23,25,4,12,10,2,13,21,16,24,5,7,8,11,6,9,19,27/E:(5,6)(7,8)(9,10)(11,12)/rA:28nCCCCCNCCNCNCCCCCCCOCCCCCCCOC/rB:s1;s2;d3;s4;d5;s6;d7;s5s8;d2s9;s8;s11;s12;s13;d14;s15;d16;d13s17;s16;s19;s7;s21;d22;s23;d24;d21s25;s24;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C23H23N3O2 |
All Atoms: | 28 |
Heavy Atoms: | 28 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 10.3595 |
Area: | 602.163 |
Solvation: | -4.69461 |
Coulombic: | -39.6091 |
Bond Count [?]
All: | 31 |
Single: | 21 |
Double: | 10 |
Rotors: | 6 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 373.448 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 3 |
XLogP: | 4.76 |
LogP (Chemaxon): | 4.68 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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