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Chemical ID: 6041887
Chemical ID:
6041887
Name [?]:
ethyl 1-[4-(9-oxo-3-tert-butyl-7-oxa-10-azabicyclo[4.4.0]deca-2,4,11-trien-10-yl)butanoyl]piperidine-3-carboxylate
SMILES [?]:
CCOC(=O)C1CCCN(C1)C(=O)CCCN2c3cc(ccc3OCC2=O)C(C)(C)C
InChi [?]:
InChI=1/C24H34N2O5/c1-5-30-23(29)17-8-6-12-25(15-17)21(27)9-7-13-26-19-14-18(24(2,3)4)10-11-20(19)31-16-22(26)28/h10-11,14,17H,5-9,12-13,15-16H2,1-4H3
InChi Info:
AuxInfo=1/0/N:1,29,30,31,2,8,15,7,14,21,22,9,16,19,11,25,6,20,18,23,12,26,4,28,10,17,13,27,5,3,24/E:(2,3,4)/rA:31cCCOCOCCCCNCCOCCCNCCCCCCOCCOCCCC/rB:s1;s2;s3;d4;s4;s6;s7;s8;s9;s6s10;s10;d12;s12;s14;s15;s16;s17;s18;d19;s20;d21;d18s22;s23;s24;s17s25;d26;s20;s28;s28;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C24H34N2O5 |
All Atoms: | 31 |
Heavy Atoms: | 31 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 12.2629 |
Area: | 686.209 |
Solvation: | -4.89233 |
Coulombic: | -59.1242 |
Bond Count [?]
All: | 33 |
Single: | 27 |
Double: | 6 |
Rotors: | 9 |
Chiral: | 0 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 430.537 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 7 |
XLogP: | 3.1 |
LogP (Chemaxon): | 2.4 |
Name Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
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Experimental Annotations
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Descriptor Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
Chemical Mix | Source | External ID | Descriptor | Value |
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