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Chemical ID: 3968006

Chemical ID:

3968006

Name [?]:

1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-isoquinoline

SMILES [?]:

COc1ccc(cc1OC)Cc2c3cc(c(cc3ccn2)OC)OC

InChi [?]:

InChI=1/C20H21NO4/c1-22-17-6-5-13(10-18(17)23-2)9-16-15-12-20(25-4)19(24-3)11-14(15)7-8-21-16/h5-8,10-12H,9H2,1-4H3

InChi Info:

AuxInfo=1/0/N:1,10,23,25,5,4,19,20,11,7,17,14,6,18,13,12,3,8,16,15,21,2,9,22,24/rA:25nCOCCCCCCOCCCCCCCCCCCNOCOC/rB:s1;s2;s3;d4;s5;d6;d3s7;s8;s9;s6;s11;s12;s13;d14;s15;d16;d13s17;s18;d19;d12s20;s16;s22;s15;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₀H₂₁NO₄
All Atoms:	25
Heavy Atoms:	25
Chiral Atoms:	0

ZAP Information [?]

Total:	4.79841
Area:	533.217
Solvation:	-8.53202
Coulombic:	-32.2731

Bond Count [?]

All:	27
Single:	19
Double:	8
Rotors:	6
Chiral:	0
Rigid Segments:	6

Chemical Properties

Molecular Weight:	339.385
H-Bond Donors:	0
H-Bond Acceptors:	4
XLogP:	3.0
LogP (Chemaxon):	2.74

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