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Chemical ID: 6745245
Chemical ID:
6745245
Name [?]:
isopropyl 4-(4-methoxycarbonylphenyl)-2,7,7-trimethyl-5-oxo-1,4,4a,6-tetrahydroquinoline-3-carboxylate
SMILES [?]:
CC1=C(C(C2C(=O)CC(C=C2N1)(C)C)c3ccc(cc3)C(=O)OC)C(=O)OC(C)C
InChi [?]:
InChI=1/C24H29NO5/c1-13(2)30-23(28)19-14(3)25-17-11-24(4,5)12-18(26)21(17)20(19)15-7-9-16(10-8-15)22(27)29-6/h7-11,13,20-21,25H,12H2,1-6H3
InChi Info:
AuxInfo=1/0/N:29,30,1,13,14,24,16,20,17,19,10,8,28,2,15,18,11,6,3,4,5,21,25,9,12,7,22,26,23,27/E:(1,2)(4,5)(7,8)(9,10)/rA:30cCCCCCCOCCCCNCCCCCCCCCOOCCOOCCC/rB:s1;d2;s3;s4;s5;d6;s6;s8;s9;s5d10;s2s11;s9;s9;s4;s15;d16;s17;d18;d15s19;s18;d21;s21;s23;s3;d25;s25;s27;s28;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C24H29NO5 |
All Atoms: | 59 |
Heavy Atoms: | 30 |
Chiral Atoms: | 2 |
ZAP Information [?]
Total: | 11.4003 |
Area: | 597.672 |
Solvation: | -3.54148 |
Coulombic: | -58.1522 |
Bond Count [?]
All: | 32 |
Single: | 24 |
Double: | 8 |
Rotors: | 6 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 411.491 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 6 |
XLogP: | 3.56 |
LogP (Chemaxon): | 2.16 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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