Chemical ID: 5877430

CCCN(CC(=O)N1CCc2cc(c(cc2C1)OC)OC)C(=O)Nc3c(cccc3C(C)C)C(C)C
Chemical ID:
5877430
Name [?]:
3-(2,6-diisopropylphenyl)-1-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)carbonylmethyl]-1-propyl-urea
SMILES [?]:
CCCN(CC(=O)N1CCc2cc(c(cc2C1)OC)OC)C(=O)Nc3c(cccc3C(C)C)C(C)C
InChi [?]:
InChI=1/C29H41N3O4/c1-8-13-32(29(34)30-28-23(19(2)3)10-9-11-24(28)20(4)5)18-27(33)31-14-12-21-15-25(35-6)26(36-7)16-22(21)17-31/h9-11,15-16,19-20H,8,12-14,17-18H2,1-7H3,(H,30,34)
InChi Info:
AuxInfo=1/1/N:1,32,33,35,36,21,19,2,28,29,27,10,3,9,12,15,17,5,31,34,11,16,30,26,13,14,6,25,22,24,8,4,7,23,20,18/E:(2,3,4,5)(10,11)(19,20)(23,24)/rA:36nCCCNCCONCCCCCCCCCOCOCCONCCCCCCCCCCCC/rB:s1;s2;s3;s4;s5;d6;s6;s8;s9;s10;s11;d12;s13;d14;d11s15;s8s16;s14;s18;s13;s20;s4;d22;s22;s24;s25;d26;s27;d28;d25s29;s30;s31;s31;s26;s34;s34;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C29H41N3O4
All Atoms:36
Heavy Atoms:36
Chiral Atoms:0
ZAP Information [?]
Total:11.6782
Area:752.498
Solvation:-7.13423
Coulombic:-61.4246
Bond Count [?]
All:38
Single:30
Double:8
Rotors:12
Chiral:0
Rigid Segments:10
Chemical Properties
Molecular Weight:495.654
H-Bond Donors:1
H-Bond Acceptors:7
XLogP:4.66
LogP (Chemaxon):3.92

Name Annotations

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Experimental Annotations

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Descriptor Annotations

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