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Chemical ID: 5930715

Cc1cccn2c1nc(c2NC(C)(C)CC(C)(C)C)c3cccc(c3)OC(=O)C(C)(C)CCl

Chemical ID:

5930715

Name [?]:

[3-[5-methyl-9-(1,1,3,3-tetramethylbutylamino)-1,7-diazabicyclo[4.3.0]nona-2,4,6,8-tetraen-8-yl]phenyl] 3-chloro-2,2-dimethyl-propanoate

SMILES [?]:

Cc1cccn2c1nc(c2NC(C)(C)CC(C)(C)C)c3cccc(c3)OC(=O)C(C)(C)CCl

InChi [?]:

InChI=1/C27H36ClN3O2/c1-18-11-10-14-31-22(18)29-21(23(31)30-27(7,8)16-25(2,3)4)19-12-9-13-20(15-19)33-24(32)26(5,6)17-28/h9-15,30H,16-17H2,1-8H3

InChi Info:

AuxInfo=1/0/N:1,17,18,19,30,31,13,14,22,4,3,21,23,5,25,15,32,2,20,24,9,7,10,27,16,29,12,33,8,11,6,28,26/E:(2,3,4)(5,6)(7,8)/rA:33nCCCCCNCNCCNCCCCCCCCCCCCCCOCOCCCCCl/rB:s1;d2;s3;d4;s5;s2s6;d7;s8;s6d9;s10;s11;s12;s12;s12;s15;s16;s16;s16;s9;s20;d21;s22;d23;d20s24;s24;s26;d27;s27;s29;s29;s29;s32;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₇H₃₆ClN₃O₂
All Atoms:	33
Heavy Atoms:	33
Chiral Atoms:	0

ZAP Information [?]

Total:	14.6233
Area:	679.36
Solvation:	-2.36067
Coulombic:	-45.4167

Bond Count [?]

All:	35
Single:	27
Double:	8
Rotors:	9
Chiral:	0
Rigid Segments:	7

Chemical Properties

Molecular Weight:	470.046
H-Bond Donors:	1
H-Bond Acceptors:	3
XLogP:	7.44
LogP (Chemaxon):	7.37

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