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Chemical ID: 5930702
Chemical ID:
5930702
Name [?]:
[2-methoxy-4-[4-methyl-9-(1,1,3,3-tetramethylbutylamino)-1,7-diazabicyclo[4.3.0]nona-2,4,6,8-tetraen-8-yl]-phenyl] 3-phenylprop-2-enoate
SMILES [?]:
Cc1ccn2c(c1)nc(c2NC(C)(C)CC(C)(C)C)c3ccc(c(c3)OC)OC(=O)C=Cc4ccccc4
InChi [?]:
InChI=1/C32H37N3O3/c1-22-17-18-35-27(19-22)33-29(30(35)34-32(5,6)21-31(2,3)4)24-14-15-25(26(20-24)37-7)38-28(36)16-13-23-11-9-8-10-12-23/h8-20,34H,21H2,1-7H3
InChi Info:
AuxInfo=1/0/N:1,17,18,19,13,14,27,36,35,37,34,38,32,21,22,31,3,4,7,25,15,2,33,20,23,24,6,29,9,10,16,12,8,11,5,30,26,28/E:(2,3,4)(5,6)(9,10)(11,12)/rA:38nCCCCNCCNCCNCCCCCCCCCCCCCCOCOCOCCCCCCCC/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;s23;s28;d29;s29;w31;s32;s33;d34;s35;d36;d33s37;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C32H37N3O3 |
All Atoms: | 38 |
Heavy Atoms: | 38 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 14.1119 |
Area: | 735.534 |
Solvation: | -4.27649 |
Coulombic: | -53.2709 |
Bond Count [?]
All: | 41 |
Single: | 29 |
Double: | 12 |
Rotors: | 10 |
Chiral: | 1 |
Rigid Segments: | 8 |
Chemical Properties
Molecular Weight: | 511.655 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 4 |
XLogP: | 8.2 |
LogP (Chemaxon): | 7.44 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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