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Chemical ID: 5930659
Chemical ID:
5930659
Name [?]:
[2-[4-methyl-9-(1,1,3,3-tetramethylbutylamino)-1,7-diazabicyclo[4.3.0]nona-2,4,6,8-tetraen-8-yl]phenyl] 2-methylbenzoate
SMILES [?]:
Cc1ccn2c(c1)nc(c2NC(C)(C)CC(C)(C)C)c3ccccc3OC(=O)c4ccccc4C
InChi [?]:
InChI=1/C30H35N3O2/c1-20-16-17-33-25(18-20)31-26(27(33)32-30(6,7)19-29(3,4)5)23-14-10-11-15-24(23)35-28(34)22-13-9-8-12-21(22)2/h8-18,32H,19H2,1-7H3
InChi Info:
AuxInfo=1/0/N:1,35,17,18,19,13,14,32,31,22,23,33,30,21,24,3,4,7,15,2,34,29,20,25,6,9,10,27,16,12,8,11,5,28,26/E:(3,4,5)(6,7)/rA:35nCCCCNCCNCCNCCCCCCCCCCCCCCOCOCCCCCCC/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;s25;s26;d27;s27;s29;d30;s31;d32;d29s33;s34;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C30H35N3O2 |
All Atoms: | 35 |
Heavy Atoms: | 35 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 14.2626 |
Area: | 654.722 |
Solvation: | -2.10542 |
Coulombic: | -47.5623 |
Bond Count [?]
All: | 38 |
Single: | 27 |
Double: | 11 |
Rotors: | 8 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 469.618 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 3 |
XLogP: | 8.72 |
LogP (Chemaxon): | 7.57 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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