Chemical ID: 5282889

CC1(CC(=CC(=O)C1)NCC2c3ccccc3CCN2C(=S)NC4CCCC4)C
Chemical ID:
5282889
Name [?]:
1-[(5,5-dimethyl-3-oxo-1-cyclohexenyl)aminomethyl]-N,N-bis[1-[(5,5-dimethyl-3-oxo-1-cyclohexenyl)aminomethyl]-3,4-dihydro-1H-isoquinolin-3-yl]-3,4-dihydro-1H-isoquinoline-2-carbothioamide
SMILES [?]:
CC1(CC(=CC(=O)C1)NCC2c3ccccc3CCN2C(=S)NC4CCCC4)C
InChi [?]:
InChI=1/C24H33N3OS/c1-24(2)14-19(13-20(28)15-24)25-16-22-21-10-6-3-7-17(21)11-12-27(22)23(29)26-18-8-4-5-9-18/h3,6-7,10,13,18,22,25H,4-5,8-9,11-12,14-16H2,1-2H3,(H,26,29)
InChi Info:
AuxInfo=1/1/N:1,29,15,26,27,14,16,25,28,13,18,19,5,3,8,10,17,24,4,6,12,11,21,2,9,23,20,7,22/E:(1,2)(4,5)(8,9)/rA:29cCCCCCCOCNCCCCCCCCCCNCSNCCCCCC/rB:s1;s2;s3;d4;s5;d6;s2s6;s4;s9;s10;s11;s12;d13;s14;d15;d12s16;s17;s18;s11s19;s20;d21;s21;s23;s24;s25;s26;s24s27;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C24H33N3OS
All Atoms:29
Heavy Atoms:29
Chiral Atoms:1
ZAP Information [?]
Total:12.7716
Area:612.393
Solvation:-2.53826
Coulombic:-40.9832
Bond Count [?]
All:32
Single:26
Double:6
Rotors:6
Chiral:0
Rigid Segments:5
Chemical Properties
Molecular Weight:411.604
H-Bond Donors:2
H-Bond Acceptors:4
XLogP:4.71
LogP (Chemaxon):3.93

Name Annotations

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Descriptor Annotations

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