Chemical ID: 5933155

COc1ccc(cc1OC)CN(Cc2ccc3c(c2)OCO3)Cc4ccc(o4)C(=O)NCCN5CCCCC5
Chemical ID:
5933155
Name [?]:
5-[[benzo[1,3]dioxol-5-ylmethyl-[(3,4-dimethoxyphenyl)methyl]amino]methyl]-N-[2-(1-piperidyl)ethyl]furan-2-carboxamide
SMILES [?]:
COc1ccc(cc1OC)CN(Cc2ccc3c(c2)OCO3)Cc4ccc(o4)C(=O)NCCN5CCCCC5
InChi [?]:
InChI=1/C30H37N3O6/c1-35-25-9-6-22(16-28(25)36-2)18-33(19-23-7-10-26-29(17-23)38-21-37-26)20-24-8-11-27(39-24)30(34)31-12-15-32-13-4-3-5-14-32/h6-11,16-17H,3-5,12-15,18-21H2,1-2H3,(H,31,34)
InChi Info:
AuxInfo=1/1/N:1,10,37,36,38,5,15,25,4,16,26,32,35,39,33,7,19,11,13,23,21,6,14,24,3,17,27,8,18,29,31,34,12,30,2,9,22,20,28/E:(4,5)(13,14)/rA:39cCOCCCCCCOCCNCCCCCCCOCOCCCCCOCONCCNCCCCC/rB:s1;s2;s3;d4;s5;d6;d3s7;s8;s9;s6;s11;s12;s13;s14;d15;s16;d17;d14s18;s18;s20;s17s21;s12;s23;d24;s25;d26;s24s27;s27;d29;s29;s31;s32;s33;s34;s35;s36;s37;s34s38;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C30H37N3O6
All Atoms:39
Heavy Atoms:39
Chiral Atoms:1
ZAP Information [?]
Total:11.5586
Area:822.748
Solvation:-9.01007
Coulombic:-71.0376
Bond Count [?]
All:43
Single:34
Double:9
Rotors:13
Chiral:0
Rigid Segments:9
Chemical Properties
Molecular Weight:535.631
H-Bond Donors:1
H-Bond Acceptors:8
XLogP:3.34
LogP (Chemaxon):2.7

Name Annotations

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Experimental Annotations

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Descriptor Annotations

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