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Chemical ID: 5998991

COCCCNC(=O)CN1CN(C2(C1=O)CCN(CC2)C(=O)c3cccc(c3)Cl)c4ccccc4

Chemical ID:

5998991

Name [?]:

2-[8-(3-chlorobenzoyl)-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]dec-3-yl]-N-(3-methoxypropyl)acetamide

SMILES [?]:

COCCCNC(=O)CN1CN(C2(C1=O)CCN(CC2)C(=O)c3cccc(c3)Cl)c4ccccc4

InChi [?]:

InChI=1/C26H31ClN4O4/c1-35-16-6-13-28-23(32)18-30-19-31(22-9-3-2-4-10-22)26(25(30)34)11-14-29(15-12-26)24(33)20-7-5-8-21(27)17-20/h2-5,7-10,17H,6,11-16,18-19H2,1H3,(H,28,32)

InChi Info:

AuxInfo=1/1/N:1,33,32,34,25,4,24,26,31,35,16,20,5,17,19,3,28,9,11,23,27,30,7,21,14,13,29,6,18,10,12,8,22,15,2/E:(3,4)(9,10)(11,12)(14,15)/rA:35cCOCCCNCOCNCNCCOCCNCCCOCCCCCCClCCCCCC/rB:s1;s2;s3;s4;s5;s6;d7;s7;s9;s10;s11;s12;s10s13;d14;s13;s16;s17;s18;s13s19;s18;d21;s21;s23;d24;s25;d26;d23s27;s27;s12;s30;d31;s32;d33;d30s34;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₆H₃₁ClN₄O₄
All Atoms:	35
Heavy Atoms:	35
Chiral Atoms:	1

ZAP Information [?]

Total:	12.5245
Area:	739.657
Solvation:	-5.9669
Coulombic:	-71.3053

Bond Count [?]

All:	38
Single:	29
Double:	9
Rotors:	10
Chiral:	0
Rigid Segments:	8

Chemical Properties

Molecular Weight:	499.002
H-Bond Donors:	1
H-Bond Acceptors:	8
XLogP:	3.09
LogP (Chemaxon):	1.99

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