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Chemical ID: 6890616
Chemical ID:
6890616
Name [?]:
isopropyl 3-(3,4-dihydro-2H-quinolin-1-ylcarbonylmethyl)-9-methyl-2-oxo-7-thia-3,5-diazabicyclo[4.3.0]nona-4,8,10-triene-8-carboxylate
SMILES [?]:
Cc1c2c(ncn(c2=O)CC(=O)N3CCCc4c3cccc4)sc1C(=O)OC(C)C
InChi [?]:
InChI=1/C22H23N3O4S/c1-13(2)29-22(28)19-14(3)18-20(30-19)23-12-24(21(18)27)11-17(26)25-10-6-8-15-7-4-5-9-16(15)25/h4-5,7,9,12-13H,6,8,10-11H2,1-3H3
InChi Info:
AuxInfo=1/0/N:29,30,1,21,20,15,22,16,19,14,10,6,28,2,17,18,11,3,24,4,8,25,5,7,13,12,9,26,27,23/E:(1,2)/rA:30nCCCCNCNCOCCONCCCCCCCCCSCCOOCCC/rB:s1;s2;d3;s4;d5;s6;s3s7;d8;s7;s10;d11;s11;s13;s14;s15;s16;s13s17;d18;s19;d20;d17s21;s4;d2s23;s24;d25;s25;s27;s28;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C22H23N3O4S |
All Atoms: | 53 |
Heavy Atoms: | 30 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 11.5428 |
Area: | 627.989 |
Solvation: | -4.15694 |
Coulombic: | -57.3607 |
Bond Count [?]
All: | 33 |
Single: | 24 |
Double: | 9 |
Rotors: | 6 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 425.502 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 5 |
XLogP: | 1.82 |
LogP (Chemaxon): | 2.71 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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