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Chemical ID: 5927796
Chemical ID:
5927796
Name [?]:
N-cyclohexyl-8-(2,5-dimethoxyphenyl)-5-methyl-6,9-diazabicyclo[4.3.0]nona-2,4,7,9-tetraen-7-amine
SMILES [?]:
Cc1cccc2n1c(c(n2)c3cc(ccc3OC)OC)NC4CCCCC4
InChi [?]:
InChI=1/C22H27N3O2/c1-15-8-7-11-20-24-21(18-14-17(26-2)12-13-19(18)27-3)22(25(15)20)23-16-9-5-4-6-10-16/h7-8,11-14,16,23H,4-6,9-10H2,1-3H3
InChi Info:
AuxInfo=1/0/N:1,20,18,25,24,26,4,3,23,27,5,14,15,12,2,22,13,11,16,6,9,8,21,10,7,19,17/E:(5,6)(9,10)/rA:27nCCCCCCNCCNCCCCCCOCOCNCCCCCC/rB:s1;d2;s3;d4;s5;s2s6;s7;d8;d6s9;s9;s11;d12;s13;d14;d11s15;s16;s17;s13;s19;s8;s21;s22;s23;s24;s25;s22s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C22H27N3O2 |
All Atoms: | 27 |
Heavy Atoms: | 27 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 8.64971 |
Area: | 534.786 |
Solvation: | -4.71995 |
Coulombic: | -37.4481 |
Bond Count [?]
All: | 30 |
Single: | 23 |
Double: | 7 |
Rotors: | 5 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 365.469 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 3 |
XLogP: | 4.97 |
LogP (Chemaxon): | 4.03 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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