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Chemical ID: 5930608

Cc1ccn2c(c1)nc(c2NC(C)(C)CC(C)(C)C)c3cccc(c3)OC(=O)CC(C)C

Chemical ID:

5930608

Name [?]:

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

SMILES [?]:

Cc1ccn2c(c1)nc(c2NC(C)(C)CC(C)(C)C)c3cccc(c3)OC(=O)CC(C)C

InChi [?]:

InChI=1/C27H37N3O2/c1-18(2)14-23(31)32-21-11-9-10-20(16-21)24-25(29-27(7,8)17-26(4,5)6)30-13-12-19(3)15-22(30)28-24/h9-13,15-16,18,29H,14,17H2,1-8H3

InChi Info:

AuxInfo=1/0/N:31,32,1,17,18,19,13,14,22,21,23,3,4,29,7,25,15,30,2,20,24,6,27,9,10,16,12,8,11,5,28,26/E:(1,2)(4,5,6)(7,8)/rA:32nCCCCNCCNCCNCCCCCCCCCCCCCCOCOCCCC/rB:s1;s2;d3;s4;s5;d2s6;d6;s8;s5d9;s10;s11;s12;s12;s12;s15;s16;s16;s16;s9;s20;d21;s22;d23;d20s24;s24;s26;d27;s27;s29;s30;s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₇H₃₇N₃O₂
All Atoms:	32
Heavy Atoms:	32
Chiral Atoms:	0

ZAP Information [?]

Total:	13.931
Area:	655.141
Solvation:	-2.4475
Coulombic:	-44.2583

Bond Count [?]

All:	34
Single:	26
Double:	8
Rotors:	9
Chiral:	0
Rigid Segments:	6

Chemical Properties

Molecular Weight:	435.602
H-Bond Donors:	1
H-Bond Acceptors:	3
XLogP:	7.89
LogP (Chemaxon):	6.72

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