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Chemical ID: 5930608
Chemical ID:
5930608
Name [?]:
[3-[4-methyl-9-(1,1,3,3-tetramethylbutylamino)-1,7-diazabicyclo[4.3.0]nona-2,4,6,8-tetraen-8-yl]phenyl] 3-methylbutanoate
SMILES [?]:
Cc1ccn2c(c1)nc(c2NC(C)(C)CC(C)(C)C)c3cccc(c3)OC(=O)CC(C)C
InChi [?]:
InChI=1/C27H37N3O2/c1-18(2)14-23(31)32-21-11-9-10-20(16-21)24-25(29-27(7,8)17-26(4,5)6)30-13-12-19(3)15-22(30)28-24/h9-13,15-16,18,29H,14,17H2,1-8H3
InChi Info:
AuxInfo=1/0/N:31,32,1,17,18,19,13,14,22,21,23,3,4,29,7,25,15,30,2,20,24,6,27,9,10,16,12,8,11,5,28,26/E:(1,2)(4,5,6)(7,8)/rA:32nCCCCNCCNCCNCCCCCCCCCCCCCCOCOCCCC/rB:s1;s2;d3;s4;s5;d2s6;d6;s8;s5d9;s10;s11;s12;s12;s12;s15;s16;s16;s16;s9;s20;d21;s22;d23;d20s24;s24;s26;d27;s27;s29;s30;s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C27H37N3O2 |
All Atoms: | 32 |
Heavy Atoms: | 32 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 13.931 |
Area: | 655.141 |
Solvation: | -2.4475 |
Coulombic: | -44.2583 |
Bond Count [?]
All: | 34 |
Single: | 26 |
Double: | 8 |
Rotors: | 9 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 435.602 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 3 |
XLogP: | 7.89 |
LogP (Chemaxon): | 6.72 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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