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Chemical ID: 6782738
Chemical ID:
6782738
Name [?]:
N-[2-(4-benzyl-3,4,5,6-tetrahydro-2H-pyridin-1-yl)ethyl]-2-(9-oxo-7-oxa-10-azabicyclo[4.4.0]deca-2,4,11-trien-10-yl)-acetamide
SMILES [?]:
c1ccc(cc1)CC2CC[NH+](CC2)CCNC(=O)CN3c4ccccc4OCC3=O
InChi [?]:
InChI=1/C24H29N3O3/c28-23(17-27-21-8-4-5-9-22(21)30-18-24(27)29)25-12-15-26-13-10-20(11-14-26)16-19-6-2-1-3-7-19/h1-9,20H,10-18H2,(H,25,28)/p+1
InChi Info:
AuxInfo=1/1/N:1,2,6,23,24,3,5,22,25,9,13,15,10,12,14,7,19,28,4,8,21,26,17,29,16,11,20,18,30,27/E:(2,3)(6,7)(10,11)(13,14)/rA:30nCCCCCCCCCCN+CCCCNCOCNCCCCCCOCCO/rB:s1;d2;s3;d4;d1s5;s4;s7;s8;s9;s10;s11;s8s12;s11;s14;s15;s16;d17;s17;s19;s20;s21;d22;s23;d24;d21s25;s26;s27;s20s28;d29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C24H30N3O3+ |
All Atoms: | 60 |
Heavy Atoms: | 30 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | -18.0095 |
Area: | 650.873 |
Solvation: | -34.2813 |
Coulombic: | -17.1937 |
Bond Count [?]
All: | 33 |
Single: | 25 |
Double: | 8 |
Rotors: | 8 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 408.513 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 6 |
XLogP: | 2.64 |
LogP (Chemaxon): | 2.17 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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