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Chemical ID: 6044850
Chemical ID:
6044850
Name [?]:
5-(3-methoxyphenyl)-2-methyl-8-[3-(2-methyl-1-piperidyl)propyl]-2,4,8-triazabicyclo[4.3.0]non-10-ene-3,7-dione
SMILES [?]:
CC1CCCCN1CCCN2CC3=C(C2=O)C(NC(=O)N3C)c4cccc(c4)OC
InChi [?]:
InChI=1/C23H32N4O3/c1-16-8-4-5-11-26(16)12-7-13-27-15-19-20(22(27)28)21(24-23(29)25(19)2)17-9-6-10-18(14-17)30-3/h6,9-10,14,16,21H,4-5,7-8,11-13,15H2,1-3H3,(H,24,29)
InChi Info:
AuxInfo=1/1/N:1,22,30,4,5,25,9,3,24,26,6,8,10,28,12,2,23,27,13,14,17,15,19,18,21,7,11,16,20,29/rA:30cCCCCCCNCCCNCCCCOCNCONCCCCCCCOC/rB:s1;s2;s3;s4;s5;s2s6;s7;s8;s9;s10;s11;s12;d13;s11s14;d15;s14;s17;s18;d19;s13s19;s21;s17;s23;d24;s25;d26;d23s27;s27;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C23H32N4O3 |
All Atoms: | 30 |
Heavy Atoms: | 30 |
Chiral Atoms: | 3 |
ZAP Information [?]
Total: | 11.1943 |
Area: | 639.107 |
Solvation: | -4.78332 |
Coulombic: | -58.8073 |
Bond Count [?]
All: | 33 |
Single: | 27 |
Double: | 6 |
Rotors: | 6 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 412.525 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 7 |
XLogP: | 1.58 |
LogP (Chemaxon): | 0.11 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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