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Chemical ID: 6329037

CCCCc1ccc(cc1)c2cc(c3cc(ccc3n2)Br)C(=O)N4CCN(CC4)c5ccc(cc5)Cl

Chemical ID:

6329037

Name [?]:

[6-bromo-2-(4-butylphenyl)-4-quinolyl]-[4-(4-chlorophenyl)piperazin-1-yl]-methanone

SMILES [?]:

CCCCc1ccc(cc1)c2cc(c3cc(ccc3n2)Br)C(=O)N4CCN(CC4)c5ccc(cc5)Cl

InChi [?]:

InChI=1/C30H29BrClN3O/c1-2-3-4-21-5-7-22(8-6-21)29-20-27(26-19-23(31)9-14-28(26)33-29)30(36)35-17-15-34(16-18-35)25-12-10-24(32)11-13-25/h5-14,19-20H,2-4,15-18H2,1H3

InChi Info:

AuxInfo=1/0/N:1,2,3,4,6,10,7,9,17,32,34,31,35,18,26,28,25,29,15,12,5,8,16,33,30,14,13,19,11,22,21,36,20,27,24,23/E:(5,6)(7,8)(10,11)(12,13)(15,16)(17,18)/rA:36nCCCCCCCCCCCCCCCCCCCNBrCONCCNCCCCCCCCCl/rB:s1;s2;s3;s4;s5;d6;s7;d8;d5s9;s8;s11;d12;s13;s14;d15;s16;d17;d14s18;d11s19;s16;s13;d22;s22;s24;s25;s26;s27;s24s28;s27;s30;d31;s32;d33;d30s34;s33;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₃₀H₂₉BrClN₃O
All Atoms:	36
Heavy Atoms:	36
Chiral Atoms:	0

ZAP Information [?]

Total:	16.506
Area:	780.279
Solvation:	-3.00103
Coulombic:	-32.7843

Bond Count [?]

All:	40
Single:	28
Double:	12
Rotors:	7
Chiral:	0
Rigid Segments:	7

Chemical Properties

Molecular Weight:	562.928
H-Bond Donors:	0
H-Bond Acceptors:	3
XLogP:	8.97
LogP (Chemaxon):	8.28

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