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Chemical ID: 5173248

c1ccc(cc1)N2C(=O)N=C(C23CCN(CC3)CC4COc5ccccc5O4)NC6CCCCC6

Chemical ID:

5173248

Name [?]:

1-cyclohexylamino-8-(7,10-dioxabicyclo[4.4.0]deca-2,4,11-trien-8-ylmethyl)-4-phenyl-2,4,8-triazaspiro[4.5]dec-1-en-3-one

SMILES [?]:

c1ccc(cc1)N2C(=O)N=C(C23CCN(CC3)CC4COc5ccccc5O4)NC6CCCCC6

InChi [?]:

InChI=1/C28H34N4O3/c33-27-30-26(29-21-9-3-1-4-10-21)28(32(27)22-11-5-2-6-12-22)15-17-31(18-16-28)19-23-20-34-24-13-7-8-14-25(24)35-23/h2,5-8,11-14,21,23H,1,3-4,9-10,15-20H2,(H,29,30,33)

InChi Info:

AuxInfo=1/1/N:33,1,32,34,2,6,24,25,31,35,3,5,23,26,13,17,14,16,18,20,30,4,19,22,27,11,8,12,29,10,15,7,9,21,28/E:(3,4)(5,6)(9,10)(11,12)(15,16)(17,18)/rA:35cCCCCCCNCONCCCCNCCCCCOCCCCCCONCCCCCC/rB:s1;d2;s3;d4;d1s5;s4;s7;d8;s8;d10;s7s11;s12;s13;s14;s15;s12s16;s15;s18;s19;s20;s21;s22;d23;s24;d25;d22s26;s19s27;s11;s29;s30;s31;s32;s33;s30s34;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₈H₃₄N₄O₃
All Atoms:	35
Heavy Atoms:	35
Chiral Atoms:	1

ZAP Information [?]

Total:	11.9351
Area:	630.044
Solvation:	-3.81597
Coulombic:	-60.9015

Bond Count [?]

All:	40
Single:	32
Double:	8
Rotors:	5
Chiral:	0
Rigid Segments:	4

Chemical Properties

Molecular Weight:	474.595
H-Bond Donors:	1
H-Bond Acceptors:	7
XLogP:	3.87
LogP (Chemaxon):	3.93

Name Annotations

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Chemical	Mix Source	External ID	Descriptor	Value

Experimental Annotations

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Descriptor Annotations

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Chemical Mix	Source	External ID	Descriptor	Value