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Chemical ID: 5930395

CC(C)(C)CC(C)(C)Nc1c(nc2n1cc(cc2)Br)c3ccc(c(c3)OC)OC(=O)C(C)(C)C

Chemical ID:

5930395

Name [?]:

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

SMILES [?]:

CC(C)(C)CC(C)(C)Nc1c(nc2n1cc(cc2)Br)c3ccc(c(c3)OC)OC(=O)C(C)(C)C

InChi [?]:

InChI=1/C27H36BrN3O3/c1-25(2,3)16-27(7,8)30-23-22(29-21-13-11-18(28)15-31(21)23)17-10-12-19(20(14-17)33-9)34-24(32)26(4,5)6/h10-15,30H,16H2,1-9H3

InChi Info:

AuxInfo=1/0/N:1,3,4,32,33,34,7,8,27,21,17,22,18,25,15,5,20,16,23,24,13,11,10,29,2,31,6,19,12,9,14,30,26,28/E:(1,2,3)(4,5,6)(7,8)/rA:34nCCCCCCCCNCCNCNCCCCBrCCCCCCOCOCOCCCC/rB:s1;s2;s2;s2;s5;s6;s6;s6;s9;d10;s11;d12;s10s13;s14;d15;s16;s13d17;s16;s11;s20;d21;s22;d23;d20s24;s24;s26;s23;s28;d29;s29;s31;s31;s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₇H₃₆BrN₃O₃
All Atoms:	34
Heavy Atoms:	34
Chiral Atoms:	0

ZAP Information [?]

Total:	13.7084
Area:	684.412
Solvation:	-3.40192
Coulombic:	-52.0379

Bond Count [?]

All:	36
Single:	28
Double:	8
Rotors:	9
Chiral:	0
Rigid Segments:	7

Chemical Properties

Molecular Weight:	530.497
H-Bond Donors:	1
H-Bond Acceptors:	4
XLogP:	7.32
LogP (Chemaxon):	7.3

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