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Chemical ID: 5930637

CCCCCCC(=O)Oc1ccc(cc1)c2c(n3ccc(cc3n2)C)NC(C)(C)CC(C)(C)C

Chemical ID:

5930637

Name [?]:

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

SMILES [?]:

CCCCCCC(=O)Oc1ccc(cc1)c2c(n3ccc(cc3n2)C)NC(C)(C)CC(C)(C)C

InChi [?]:

InChI=1/C29H41N3O2/c1-8-9-10-11-12-25(33)34-23-15-13-22(14-16-23)26-27(31-29(6,7)20-28(3,4)5)32-18-17-21(2)19-24(32)30-26/h13-19,31H,8-12,20H2,1-7H3

InChi Info:

AuxInfo=1/0/N:1,25,32,33,34,28,29,2,3,4,5,6,12,14,11,15,20,19,22,30,21,13,10,23,7,16,17,31,27,24,26,18,8,9/E:(3,4,5)(6,7)(13,14)(15,16)/rA:34nCCCCCCCOOCCCCCCCCNCCCCCNCNCCCCCCCC/rB:s1;s2;s3;s4;s5;s6;d7;s7;s9;s10;d11;s12;d13;d10s14;s13;d16;s17;s18;d19;s20;d21;s18s22;s16d23;s21;s17;s26;s27;s27;s27;s30;s31;s31;s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₉H₄₁N₃O₂
All Atoms:	34
Heavy Atoms:	34
Chiral Atoms:	0

ZAP Information [?]

Total:	15.5138
Area:	720.625
Solvation:	-2.50181
Coulombic:	-44.8876

Bond Count [?]

All:	36
Single:	28
Double:	8
Rotors:	12
Chiral:	0
Rigid Segments:	8

Chemical Properties

Molecular Weight:	463.655
H-Bond Donors:	1
H-Bond Acceptors:	3
XLogP:	9.09
LogP (Chemaxon):	7.58

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