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Chemical ID: 6044827
Chemical ID:
6044827
Name [?]:
5-allyl-2-(3-methoxyphenyl)-8-[2-(1-piperidyl)ethyl]-3,5,8-triazabicyclo[4.3.0]non-10-ene-4,9-dione
SMILES [?]:
COc1cccc(c1)C2C3=C(CN(C3=O)CCN4CCCCC4)N(C(=O)N2)CC=C
InChi [?]:
InChI=1/C23H30N4O3/c1-3-10-27-19-16-26(14-13-25-11-5-4-6-12-25)22(28)20(19)21(24-23(27)29)17-8-7-9-18(15-17)30-2/h3,7-9,15,21H,1,4-6,10-14,16H2,2H3,(H,24,29)
InChi Info:
AuxInfo=1/1/N:30,1,29,21,20,22,5,6,4,28,19,23,17,16,8,12,7,3,11,10,9,14,25,27,18,13,24,15,26,2/E:(5,6)(11,12)/rA:30cCOCCCCCCCCCCNCOCCNCCCCCNCONCCC/rB:s1;s2;s3;d4;s5;d6;d3s7;s7;s9;d10;s11;s12;s10s13;d14;s13;s16;s17;s18;s19;s20;s21;s18s22;s11;s24;d25;s9s25;s24;s28;d29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C23H30N4O3 |
All Atoms: | 30 |
Heavy Atoms: | 30 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 11.1929 |
Area: | 637.874 |
Solvation: | -4.75396 |
Coulombic: | -60.5547 |
Bond Count [?]
All: | 33 |
Single: | 26 |
Double: | 7 |
Rotors: | 7 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 410.509 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 7 |
XLogP: | 1.38 |
LogP (Chemaxon): | 0.62 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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