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Chemical ID: 7174625
Chemical ID:
7174625
Name [?]:
[1-[(4-benzyloxy-3-methoxy-phenyl)methyl]-3,4,5,6-tetrahydro-2H-pyridin-3-yl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone
SMILES [?]:
COc1cc(ccc1OCc2ccccc2)C[NH+]3CCCC(C3)C(=O)N4CCc5ccccc5C4
InChi [?]:
InChI=1/C30H34N2O3/c1-34-29-18-24(13-14-28(29)35-22-23-8-3-2-4-9-23)19-31-16-7-12-27(20-31)30(33)32-17-15-25-10-5-6-11-26(25)21-32/h2-6,8-11,13-14,18,27H,7,12,15-17,19-22H2,1H3/p+1
InChi Info:
AuxInfo=1/1/N:1,14,13,15,31,32,20,12,16,30,33,21,6,7,28,19,27,4,17,23,35,10,11,5,29,34,22,8,3,24,18,26,25,2,9/E:(3,4)(8,9)/rA:35cCOCCCCCCOCCCCCCCCN+CCCCCCONCCCCCCCCC/rB:s1;s2;s3;d4;s5;d6;d3s7;s8;s9;s10;s11;d12;s13;d14;d11s15;s5;s17;s18;s19;s20;s21;s18s22;s22;d24;s24;s26;s27;s28;s29;d30;s31;d32;d29s33;s26s34;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C30H35N2O3+ |
All Atoms: | 70 |
Heavy Atoms: | 35 |
Chiral Atoms: | 2 |
ZAP Information [?]
Total: | -19.4697 |
Area: | 735.168 |
Solvation: | -37.8489 |
Coulombic: | 0.439752 |
Bond Count [?]
All: | 39 |
Single: | 29 |
Double: | 10 |
Rotors: | 8 |
Chiral: | 0 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 471.611 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 5 |
XLogP: | 4.45 |
LogP (Chemaxon): | 4.79 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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