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Chemical ID: 5929699
Chemical ID:
5929699
Name [?]:
[2-(9-benzylamino-4-methyl-1,7-diazabicyclo[4.3.0]nona-2,4,6,8-tetraen-8-yl)phenyl] 3-cyclopentylpropanoate
SMILES [?]:
Cc1ccn2c(c1)nc(c2NCc3ccccc3)c4ccccc4OC(=O)CCC5CCCC5
InChi [?]:
InChI=1/C29H31N3O2/c1-21-17-18-32-26(19-21)31-28(29(32)30-20-23-11-3-2-4-12-23)24-13-7-8-14-25(24)34-27(33)16-15-22-9-5-6-10-22/h2-4,7-8,11-14,17-19,22,30H,5-6,9-10,15-16,20H2,1H3
InChi Info:
AuxInfo=1/0/N:1,16,15,17,32,33,21,22,31,34,14,18,20,23,29,28,3,4,7,12,2,30,13,19,24,6,26,9,10,11,8,5,27,25/E:(3,4)(5,6)(9,10)(11,12)/rA:34nCCCCNCCNCCNCCCCCCCCCCCCCOCOCCCCCCC/rB:s1;s2;d3;s4;s5;d2s6;d6;s8;s5d9;s10;s11;s12;s13;d14;s15;d16;d13s17;s9;s19;d20;s21;d22;d19s23;s24;s25;d26;s26;s28;s29;s30;s31;s32;s30s33;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C29H31N3O2 |
All Atoms: | 34 |
Heavy Atoms: | 34 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 14.9077 |
Area: | 715.146 |
Solvation: | -2.97094 |
Coulombic: | -45.2249 |
Bond Count [?]
All: | 38 |
Single: | 27 |
Double: | 11 |
Rotors: | 9 |
Chiral: | 0 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 453.575 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 3 |
XLogP: | 7.63 |
LogP (Chemaxon): | 6.72 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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