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Chemical ID: 5930379

CC(C)C(=O)Oc1ccc(cc1)c2c(n3cc(ccc3n2)Br)NC(C)(C)CC(C)(C)C

Chemical ID:

5930379

Name [?]:

[4-[3-bromo-9-(1,1,3,3-tetramethylbutylamino)-1,7-diazabicyclo[4.3.0]nona-2,4,6,8-tetraen-8-yl]phenyl] 2-methylpropanoate

SMILES [?]:

CC(C)C(=O)Oc1ccc(cc1)c2c(n3cc(ccc3n2)Br)NC(C)(C)CC(C)(C)C

InChi [?]:

InChI=1/C25H32BrN3O2/c1-16(2)23(30)31-19-11-8-17(9-12-19)21-22(28-25(6,7)15-24(3,4)5)29-14-18(26)10-13-20(29)27-21/h8-14,16,28H,15H2,1-7H3

InChi Info:

AuxInfo=1/0/N:1,3,29,30,31,25,26,9,11,18,8,12,19,16,27,2,10,17,7,20,13,14,4,28,24,22,21,23,15,5,6/E:(1,2)(3,4,5)(6,7)(8,9)(11,12)/rA:31nCCCCOOCCCCCCCCNCCCCCNBrNCCCCCCCC/rB:s1;s2;s2;d4;s4;s6;s7;d8;s9;d10;d7s11;s10;d13;s14;s15;d16;s17;d18;s15s19;s13d20;s17;s14;s23;s24;s24;s24;s27;s28;s28;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₅H₃₂BrN₃O₂
All Atoms:	31
Heavy Atoms:	31
Chiral Atoms:	0

ZAP Information [?]

Total:	13.6993
Area:	638.033
Solvation:	-2.25153
Coulombic:	-44.476

Bond Count [?]

All:	33
Single:	25
Double:	8
Rotors:	8
Chiral:	0
Rigid Segments:	6

Chemical Properties

Molecular Weight:	486.445
H-Bond Donors:	1
H-Bond Acceptors:	3
XLogP:	7.47
LogP (Chemaxon):	6.88

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