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Chemical ID: 4874695

c1ccc(cc1)N2CCN(CC2)c3c(nc4ccccc4n3)C(C#N)C(=O)OC5CCCCC5

Chemical ID:

4874695

Name [?]:

cyclohexyl 3-nitrido-2-[3-(4-phenylpiperazin-1-yl)quinoxalin-2-yl]-propanoate

SMILES [?]:

c1ccc(cc1)N2CCN(CC2)c3c(nc4ccccc4n3)C(C#N)C(=O)OC5CCCCC5

InChi [?]:

InChI=1/C27H29N5O2/c28-19-22(27(33)34-21-11-5-2-6-12-21)25-26(30-24-14-8-7-13-23(24)29-25)32-17-15-31(16-18-32)20-9-3-1-4-10-20/h1,3-4,7-10,13-14,21-22H,2,5-6,11-12,15-18H2

InChi Info:

AuxInfo=1/0/N:1,32,2,6,31,33,18,19,3,5,30,34,17,20,8,12,9,11,24,4,29,23,16,21,14,13,26,25,15,22,7,10,27,28/E:(3,4)(5,6)(9,10)(11,12)(15,16)(17,18)/rA:34cCCCCCCNCCNCCCCNCCCCCCNCCNCOOCCCCCC/rB:s1;d2;s3;d4;d1s5;s4;s7;s8;s9;s10;s7s11;s10;s13;d14;s15;s16;d17;s18;d19;d16s20;d13s21;s14;s23;t24;s23;d26;s26;s28;s29;s30;s31;s32;s29s33;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₇H₂₉N₅O₂
All Atoms:	34
Heavy Atoms:	34
Chiral Atoms:	1

ZAP Information [?]

Total:	14.0257
Area:	703.203
Solvation:	-3.55434
Coulombic:	-48.4008

Bond Count [?]

All:	38
Single:	28
Double:	9
Rotors:	6
Chiral:	0
Rigid Segments:	6

Chemical Properties

Molecular Weight:	455.552
H-Bond Donors:	0
H-Bond Acceptors:	5
XLogP:	5.89
LogP (Chemaxon):	5.92

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