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Chemical ID: 5930181

c1ccc(cc1)c2ccc(cc2)C(=O)Oc3ccc(cc3)c4c(n5ccccc5n4)NC6CCCCC6

Chemical ID:

5930181

Name [?]:

[4-(9-cyclohexylamino-1,7-diazabicyclo[4.3.0]nona-2,4,6,8-tetraen-8-yl)phenyl] 4-phenylbenzoate

SMILES [?]:

c1ccc(cc1)c2ccc(cc2)C(=O)Oc3ccc(cc3)c4c(n5ccccc5n4)NC6CCCCC6

InChi [?]:

InChI=1/C32H29N3O2/c36-32(26-16-14-24(15-17-26)23-9-3-1-4-10-23)37-28-20-18-25(19-21-28)30-31(33-27-11-5-2-6-12-27)35-22-8-7-13-29(35)34-30/h1,3-4,7-10,13-22,27,33H,2,5-6,11-12H2

InChi Info:

AuxInfo=1/0/N:1,35,2,6,34,36,27,26,3,5,33,37,28,8,12,9,11,18,20,17,21,25,4,7,19,10,32,16,29,22,23,13,31,30,24,14,15/E:(3,4)(5,6)(9,10)(11,12)(14,15)(16,17)(18,19)(20,21)/rA:37nCCCCCCCCCCCCCOOCCCCCCCCNCCCCCNNCCCCCC/rB:s1;d2;s3;d4;d1s5;s4;s7;d8;s9;d10;d7s11;s10;d13;s13;s15;s16;d17;s18;d19;d16s20;s19;d22;s23;s24;d25;s26;d27;s24s28;s22d29;s23;s31;s32;s33;s34;s35;s32s36;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₃₂H₂₉N₃O₂
All Atoms:	37
Heavy Atoms:	37
Chiral Atoms:	0

ZAP Information [?]

Total:	15.7705
Area:	741.516
Solvation:	-2.76736
Coulombic:	-48.3628

Bond Count [?]

All:	42
Single:	28
Double:	14
Rotors:	7
Chiral:	0
Rigid Segments:	6

Chemical Properties

Molecular Weight:	487.592
H-Bond Donors:	1
H-Bond Acceptors:	3
XLogP:	8.35
LogP (Chemaxon):	7.44

Name Annotations

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Chemical	Mix Source	External ID	Descriptor	Value

Experimental Annotations

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Descriptor Annotations

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Chemical Mix	Source	External ID	Descriptor	Value