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Chemical ID: 5930666
Chemical ID:
5930666
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] naphthalene-2-carboxylate
SMILES [?]:
Cc1ccn2c(c1)nc(c2NC(C)(C)CC(C)(C)C)c3ccccc3OC(=O)c4ccc5ccccc5c4
InChi [?]:
InChI=1/C33H35N3O2/c1-22-17-18-36-28(19-22)34-29(30(36)35-33(5,6)21-32(2,3)4)26-13-9-10-14-27(26)38-31(37)25-16-15-23-11-7-8-12-24(23)20-25/h7-20,35H,21H2,1-6H3
InChi Info:
AuxInfo=1/0/N:1,17,18,19,13,14,34,35,22,23,33,36,21,24,31,30,3,4,7,38,15,2,32,37,29,20,25,6,9,10,27,16,12,8,11,5,28,26/E:(2,3,4)(5,6)/rA:38nCCCCNCCNCCNCCCCCCCCCCCCCCOCOCCCCCCCCCC/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;s32;d33;s34;d35;d32s36;d29s37;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C33H35N3O2 |
All Atoms: | 38 |
Heavy Atoms: | 38 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 15.1189 |
Area: | 699.957 |
Solvation: | -2.38004 |
Coulombic: | -48.1538 |
Bond Count [?]
All: | 42 |
Single: | 29 |
Double: | 13 |
Rotors: | 8 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 505.65 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 3 |
XLogP: | 9.54 |
LogP (Chemaxon): | 8.1 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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