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Chemical ID: 5889178
Chemical ID:
5889178
Name [?]:
3-cyclopentyl-N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(1-piperidylcarbonyl)phenyl]-propanamide
SMILES [?]:
c1ccc2c(c1)CCN(C2)c3ccc(cc3C(=O)N4CCCCC4)NC(=O)CCC5CCCC5
InChi [?]:
InChI=1/C29H37N3O2/c33-28(15-12-22-8-2-3-9-22)30-25-13-14-27(26(20-25)29(34)31-17-6-1-7-18-31)32-19-16-23-10-4-5-11-24(23)21-32/h4-5,10-11,13-14,20,22H,1-3,6-9,12,15-19,21H2,(H,30,33)
InChi Info:
AuxInfo=1/1/N:22,32,33,1,2,21,23,31,34,6,3,29,13,12,28,7,20,24,8,15,10,30,5,4,14,16,11,26,17,25,19,9,27,18/E:(2,3)(6,7)(8,9)(17,18)/rA:34cCCCCCCCCNCCCCCCCCONCCCCCNCOCCCCCCC/rB:s1;d2;s3;d4;d1s5;s5;s7;s8;s4s9;s9;s11;d12;s13;d14;d11s15;s16;d17;s17;s19;s20;s21;s22;s19s23;s14;s25;d26;s26;s28;s29;s30;s31;s32;s30s33;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C29H37N3O2 |
All Atoms: | 34 |
Heavy Atoms: | 34 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 13.5145 |
Area: | 711.535 |
Solvation: | -4.27385 |
Coulombic: | -44.5301 |
Bond Count [?]
All: | 38 |
Single: | 30 |
Double: | 8 |
Rotors: | 8 |
Chiral: | 0 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 459.623 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 5 |
XLogP: | 6.15 |
LogP (Chemaxon): | 5.3 |
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.
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