ChemicalDetail: Details for an Individual Chemical

Download

Chemical ID: 5933062

COc1ccc(cc1)CN(Cc2ccccc2)Cc3ccc(o3)C(=O)N4CCc5ccccc5C4

Chemical ID:

5933062

Name [?]:

[5-[[benzyl-[(4-methoxyphenyl)methyl]amino]methyl]-2-furyl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone

SMILES [?]:

COc1ccc(cc1)CN(Cc2ccccc2)Cc3ccc(o3)C(=O)N4CCc5ccccc5C4

InChi [?]:

InChI=1/C30H30N2O3/c1-34-27-13-11-24(12-14-27)20-31(19-23-7-3-2-4-8-23)22-28-15-16-29(35-28)30(33)32-18-17-25-9-5-6-10-26(25)21-32/h2-16H,17-22H2,1H3

InChi Info:

AuxInfo=1/0/N:1,15,14,16,31,32,13,17,30,33,5,7,4,8,20,21,28,27,11,9,35,18,12,6,29,34,3,19,22,24,10,26,25,2,23/E:(3,4)(7,8)(11,12)(13,14)/rA:35cCOCCCCCCCNCCCCCCCCCCCCOCONCCCCCCCCC/rB:s1;s2;s3;d4;s5;d6;d3s7;s6;s9;s10;s11;s12;d13;s14;d15;d12s16;s10;s18;d19;s20;d21;s19s22;s22;d24;s24;s26;s27;s28;s29;d30;s31;d32;d29s33;s26s34;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₃₀H₃₀N₂O₃
All Atoms:	35
Heavy Atoms:	35
Chiral Atoms:	1

ZAP Information [?]

Total:	11.9892
Area:	681.861
Solvation:	-5.0573
Coulombic:	-41.8724

Bond Count [?]

All:	39
Single:	27
Double:	12
Rotors:	9
Chiral:	0
Rigid Segments:	7

Chemical Properties

Molecular Weight:	466.571
H-Bond Donors:	0
H-Bond Acceptors:	4
XLogP:	4.92
LogP (Chemaxon):	4.85

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