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Chemical ID: 7174625

COc1cc(ccc1OCc2ccccc2)C[NH+]3CCCC(C3)C(=O)N4CCc5ccccc5C4

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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Chemical	Mix Source	External ID	Descriptor	Value

Experimental Annotations

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Chemical Mix	Source	External ID	Descriptor	Value

Descriptor Annotations

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Chemical Mix	Source	External ID	Descriptor	Value