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Chemical ID: 5930671

Cc1ccn2c(c1)nc(c2NC(C)(C)CC(C)(C)C)c3ccccc3OC(=O)C4CCC4

Chemical ID:

5930671

Name [?]:

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

SMILES [?]:

Cc1ccn2c(c1)nc(c2NC(C)(C)CC(C)(C)C)c3ccccc3OC(=O)C4CCC4

InChi [?]:

InChI=1/C27H35N3O2/c1-18-14-15-30-22(16-18)28-23(24(30)29-27(5,6)17-26(2,3)4)20-12-7-8-13-21(20)32-25(31)19-10-9-11-19/h7-8,12-16,19,29H,9-11,17H2,1-6H3

InChi Info:

AuxInfo=1/0/N:1,17,18,19,13,14,22,23,31,30,32,21,24,3,4,7,15,2,29,20,25,6,9,10,27,16,12,8,11,5,28,26/E:(2,3,4)(5,6)(10,11)/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;s25;s26;d27;s27;s29;s30;s29s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₇H₃₅N₃O₂
All Atoms:	32
Heavy Atoms:	32
Chiral Atoms:	0

ZAP Information [?]

Total:	13.2612
Area:	624.328
Solvation:	-2.34704
Coulombic:	-44.5985

Bond Count [?]

All:	35
Single:	27
Double:	8
Rotors:	8
Chiral:	0
Rigid Segments:	6

Chemical Properties

Molecular Weight:	433.586
H-Bond Donors:	1
H-Bond Acceptors:	3
XLogP:	7.34
LogP (Chemaxon):	6.45

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

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Chemical Mix	Source	External ID	Descriptor	Value