ChemicalDetail: Details for an Individual Chemical

Download

Chemical ID: 4171307

Chemical ID:

4171307

Name [?]:

6,7-dimethoxy-2-(1-naphthylmethyl)-3,4-dihydro-1H-isoquinoline

SMILES [?]:

COc1cc2c(cc1OC)CN(CC2)Cc3cccc4c3cccc4

InChi [?]:

InChI=1/C22H23NO2/c1-24-21-12-17-10-11-23(15-19(17)13-22(21)25-2)14-18-8-5-7-16-6-3-4-9-20(16)18/h3-9,12-13H,10-11,14-15H2,1-2H3

InChi Info:

AuxInfo=1/0/N:1,10,24,23,18,25,19,17,22,14,13,4,7,15,11,20,5,16,6,21,3,8,12,2,9/rA:25cCOCCCCCCOCCNCCCCCCCCCCCCC/rB:s1;s2;s3;d4;s5;d6;d3s7;s8;s9;s6;s11;s12;s5s13;s12;s15;s16;d17;s18;d19;d16s20;s21;d22;s23;s20d24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₂H₂₃NO₂
All Atoms:	25
Heavy Atoms:	25
Chiral Atoms:	1

ZAP Information [?]

Total:	8.204
Area:	535.583
Solvation:	-5.18556
Coulombic:	-21.2145

Bond Count [?]

All:	28
Single:	20
Double:	8
Rotors:	4
Chiral:	0
Rigid Segments:	4

Chemical Properties

Molecular Weight:	333.424
H-Bond Donors:	0
H-Bond Acceptors:	3
XLogP:	4.16
LogP (Chemaxon):	4.19

Name Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical	Mix Source	External ID	Descriptor	Value

Experimental Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical Mix	Source	External ID	Descriptor	Value

Descriptor Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical Mix	Source	External ID	Descriptor	Value