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Chemical ID: 5928985
Chemical ID:
5928985
Name [?]:
[3-[7-(1,1,3,3-tetramethylbutylamino)-6,9-diazabicyclo[4.3.0]nona-2,4,7,9-tetraen-8-yl]phenyl] naphthalene-1-carboxylate
SMILES [?]:
CC(C)(C)CC(C)(C)Nc1c(nc2n1cccc2)c3cccc(c3)OC(=O)c4cccc5c4cccc5
InChi [?]:
InChI=1/C32H33N3O2/c1-31(2,3)21-32(4,5)34-29-28(33-27-18-8-9-19-35(27)29)23-14-10-15-24(20-23)37-30(36)26-17-11-13-22-12-6-7-16-25(22)26/h6-20,34H,21H2,1-5H3
InChi Info:
AuxInfo=1/0/N:1,3,4,7,8,36,35,17,16,21,30,37,31,20,22,34,29,18,15,24,5,32,19,23,33,28,13,11,10,26,2,6,12,9,14,27,25/E:(1,2,3)(4,5)/rA:37nCCCCCCCCNCCNCNCCCCCCCCCCOCOCCCCCCCCCC/rB:s1;s2;s2;s2;s5;s6;s6;s6;s9;d10;s11;d12;s10s13;s14;d15;s16;s13d17;s11;s19;d20;s21;d22;d19s23;s23;s25;d26;s26;s28;d29;s30;d31;d28s32;s33;d34;s35;s32d36;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C32H33N3O2 |
All Atoms: | 37 |
Heavy Atoms: | 37 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 15.1206 |
Area: | 702.952 |
Solvation: | -2.45316 |
Coulombic: | -48.0268 |
Bond Count [?]
All: | 41 |
Single: | 28 |
Double: | 13 |
Rotors: | 8 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 491.623 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 3 |
XLogP: | 9.19 |
LogP (Chemaxon): | 7.63 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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