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Chemical ID: 6187610

c1cc2c(c(c1)OCC(=O)NC3CCCCC3)CCN(C2=O)Cc4ccc(cc4)Cl

Chemical ID:

6187610

Name [?]:

2-[[2-[(4-chlorophenyl)methyl]-1-oxo-3,4-dihydroisoquinolin-5-yl]oxy]-N-cyclohexyl-acetamide

SMILES [?]:

c1cc2c(c(c1)OCC(=O)NC3CCCCC3)CCN(C2=O)Cc4ccc(cc4)Cl

InChi [?]:

InChI=1/C24H27ClN2O3/c25-18-11-9-17(10-12-18)15-27-14-13-20-21(24(27)29)7-4-8-22(20)30-16-23(28)26-19-5-2-1-3-6-19/h4,7-12,19H,1-3,5-6,13-16H2,(H,26,28)

InChi Info:

AuxInfo=1/1/N:15,14,16,1,13,17,2,6,25,29,26,28,18,19,23,8,24,27,12,4,3,5,9,21,30,11,20,10,22,7/E:(2,3)(5,6)(9,10)(11,12)/rA:30nCCCCCCOCCONCCCCCCCCNCOCCCCCCCCl/rB:s1;d2;s3;d4;d1s5;s5;s7;s8;d9;s9;s11;s12;s13;s14;s15;s12s16;s4;s18;s19;s3s20;d21;s20;s23;s24;d25;s26;d27;d24s28;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₄H₂₇ClN₂O₃
All Atoms:	30
Heavy Atoms:	30
Chiral Atoms:	0

ZAP Information [?]

Total:	12.0398
Area:	662.876
Solvation:	-4.53206
Coulombic:	-48.0287

Bond Count [?]

All:	33
Single:	25
Double:	8
Rotors:	7
Chiral:	0
Rigid Segments:	5

Chemical Properties

Molecular Weight:	426.936
H-Bond Donors:	1
H-Bond Acceptors:	5
XLogP:	4.66
LogP (Chemaxon):	3.72

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