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Chemical ID: 5977273

COc1cccc(c1)c2cc(c3ccccc3n2)C(=O)N4CCN(CC4)c5ccccc5Cl

Chemical ID:

5977273

Name [?]:

[4-(2-chlorophenyl)piperazin-1-yl]-[2-(3-methoxyphenyl)-4-quinolyl]-methanone

SMILES [?]:

COc1cccc(c1)c2cc(c3ccccc3n2)C(=O)N4CCN(CC4)c5ccccc5Cl

InChi [?]:

InChI=1/C27H24ClN3O2/c1-33-20-8-6-7-19(17-20)25-18-22(21-9-2-4-11-24(21)29-25)27(32)31-15-13-30(14-16-31)26-12-5-3-10-23(26)28/h2-12,17-18H,13-16H2,1H3

InChi Info:

AuxInfo=1/0/N:1,14,30,15,29,5,6,4,13,31,16,28,23,25,22,26,8,10,7,3,12,11,32,17,9,27,19,33,18,24,21,20,2/E:(13,14)(15,16)/rA:33nCOCCCCCCCCCCCCCCCNCONCCNCCCCCCCCCl/rB:s1;s2;s3;d4;s5;d6;d3s7;s7;s9;d10;s11;s12;d13;s14;d15;d12s16;d9s17;s11;d19;s19;s21;s22;s23;s24;s21s25;s24;s27;d28;s29;d30;d27s31;s32;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₇H₂₄ClN₃O₂
All Atoms:	33
Heavy Atoms:	33
Chiral Atoms:	0

ZAP Information [?]

Total:	12.5267
Area:	677.89
Solvation:	-4.42053
Coulombic:	-39.1291

Bond Count [?]

All:	37
Single:	25
Double:	12
Rotors:	5
Chiral:	0
Rigid Segments:	6

Chemical Properties

Molecular Weight:	457.951
H-Bond Donors:	0
H-Bond Acceptors:	4
XLogP:	6.05
LogP (Chemaxon):	5.58

Name Annotations

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

Chemical	Mix Source	External ID	Descriptor	Value

Experimental Annotations

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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