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Chemical ID: 5930175

CCCCC(CC)C(=O)Oc1ccc(cc1)c2c(n3ccccc3n2)NC4CCCCC4

Chemical ID:

5930175

Name [?]:

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

SMILES [?]:

CCCCC(CC)C(=O)Oc1ccc(cc1)c2c(n3ccccc3n2)NC4CCCCC4

InChi [?]:

InChI=1/C27H35N3O2/c1-3-5-11-20(4-2)27(31)32-23-17-15-21(16-18-23)25-26(28-22-12-7-6-8-13-22)30-19-10-9-14-24(30)29-25/h9-10,14-20,22,28H,3-8,11-13H2,1-2H3

InChi Info:

AuxInfo=1/0/N:1,7,2,6,3,30,29,31,22,21,4,28,32,23,13,15,12,16,20,5,14,27,11,24,17,18,8,26,25,19,9,10/E:(7,8)(12,13)(15,16)(17,18)/rA:32cCCCCCCCCOOCCCCCCCCNCCCCCNNCCCCCC/rB:s1;s2;s3;s4;s5;s6;s5;d8;s8;s10;s11;d12;s13;d14;d11s15;s14;d17;s18;s19;d20;s21;d22;s19s23;s17d24;s18;s26;s27;s28;s29;s30;s27s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₇H₃₅N₃O₂
All Atoms:	32
Heavy Atoms:	32
Chiral Atoms:	1

ZAP Information [?]

Total:	14.8839
Area:	694.217
Solvation:	-2.47155
Coulombic:	-45.3693

Bond Count [?]

All:	35
Single:	27
Double:	8
Rotors:	10
Chiral:	0
Rigid Segments:	7

Chemical Properties

Molecular Weight:	433.586
H-Bond Donors:	1
H-Bond Acceptors:	3
XLogP:	7.52
LogP (Chemaxon):	6.8

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