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Chemical ID: 5873626
Chemical ID:
5873626
Name [?]:
2-(4-benzylpiperazin-1-yl)carbonyl-N,N-bis[2-(4-benzylpiperazin-1-yl)carbonylpyrrolidin-5-yl]-pyrrolidine-1-carboxamide
SMILES [?]:
c1ccc(cc1)CN2CCN(CC2)C(=O)C3CCCN3C(=O)Nc4ccccc4Br
InChi [?]:
InChI=1/C23H27BrN4O2/c24-19-9-4-5-10-20(19)25-23(30)28-12-6-11-21(28)22(29)27-15-13-26(14-16-27)17-18-7-2-1-3-8-18/h1-5,7-10,21H,6,11-17H2,(H,25,30)
InChi Info:
AuxInfo=1/1/N:1,2,6,27,26,18,3,5,28,25,17,19,9,13,10,12,7,4,29,24,16,14,21,30,23,8,11,20,15,22/E:(2,3)(7,8)(13,14)(15,16)/rA:30cCCCCCCCNCCNCCCOCCCCNCONCCCCCCBr/rB:s1;d2;s3;d4;d1s5;s4;s7;s8;s9;s10;s11;s8s12;s11;d14;s14;s16;s17;s18;s16s19;s20;d21;s21;s23;s24;d25;s26;d27;d24s28;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C23H27BrN4O2 |
All Atoms: | 30 |
Heavy Atoms: | 30 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 11.893 |
Area: | 644.108 |
Solvation: | -4.20972 |
Coulombic: | -52.933 |
Bond Count [?]
All: | 33 |
Single: | 25 |
Double: | 8 |
Rotors: | 7 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 471.39 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 6 |
XLogP: | 3.13 |
LogP (Chemaxon): | 3.0 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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