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Chemical ID: 5929411

Cc1ccn2c(c1)nc(c2NC3CCCCC3)c4ccc(c(c4)OC)OC(=O)C(c5ccccc5)Cl

Chemical ID:

5929411

Name [?]:

[4-(9-cyclohexylamino-4-methyl-1,7-diazabicyclo[4.3.0]nona-2,4,6,8-tetraen-8-yl)-2-methoxy-phenyl] 2-chloro-2-phenyl-acetate

SMILES [?]:

Cc1ccn2c(c1)nc(c2NC3CCCCC3)c4ccc(c(c4)OC)OC(=O)C(c5ccccc5)Cl

InChi [?]:

InChI=1/C29H30ClN3O3/c1-19-15-16-33-25(17-19)32-27(28(33)31-22-11-7-4-8-12-22)21-13-14-23(24(18-21)35-2)36-29(34)26(30)20-9-5-3-6-10-20/h3,5-6,9-10,13-18,22,26,31H,4,7-8,11-12H2,1-2H3

InChi Info:

AuxInfo=1/0/N:1,25,33,15,32,34,14,16,31,35,13,17,19,20,3,4,7,23,2,30,18,12,21,22,6,29,9,10,27,36,11,8,5,28,24,26/E:(5,6)(7,8)(9,10)(11,12)/rA:36cCCCCNCCNCCNCCCCCCCCCCCCOCOCOCCCCCCCCl/rB:s1;s2;d3;s4;s5;d2s6;d6;s8;s5d9;s10;s11;s12;s13;s14;s15;s12s16;s9;s18;d19;s20;d21;d18s22;s22;s24;s21;s26;d27;s27;s29;s30;d31;s32;d33;d30s34;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₉H₃₀ClN₃O₃
All Atoms:	36
Heavy Atoms:	36
Chiral Atoms:	1

ZAP Information [?]

Total:	14.4368
Area:	735.318
Solvation:	-3.94617
Coulombic:	-53.8235

Bond Count [?]

All:	40
Single:	29
Double:	11
Rotors:	8
Chiral:	0
Rigid Segments:	7

Chemical Properties

Molecular Weight:	504.02
H-Bond Donors:	1
H-Bond Acceptors:	4
XLogP:	6.42
LogP (Chemaxon):	6.8

Name Annotations

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Experimental Annotations

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Descriptor Annotations

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Chemical Mix	Source	External ID	Descriptor	Value