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Chemical ID: 6209647

CC1CCN(CC1)S(=O)(=O)c2cn(c(=O)c3c2cccc3)CC(=O)N4CC(CC(C4)C)C

Chemical ID:

6209647

Name [?]:

2-[(3,5-dimethyl-1-piperidyl)carbonylmethyl]-4-[(4-methyl-1-piperidyl)sulfonyl]isoquinolin-1-one

SMILES [?]:

CC1CCN(CC1)S(=O)(=O)c2cn(c(=O)c3c2cccc3)CC(=O)N4CC(CC(C4)C)C

InChi [?]:

InChI=1/C24H33N3O4S/c1-17-8-10-27(11-9-17)32(30,31)22-15-26(24(29)21-7-5-4-6-20(21)22)16-23(28)25-13-18(2)12-19(3)14-25/h4-7,15,17-19H,8-14,16H2,1-3H3

InChi Info:

AuxInfo=1/0/N:1,31,32,19,20,18,21,3,7,4,6,28,30,26,12,22,2,29,27,17,16,11,23,14,25,13,5,24,15,9,10,8/E:(2,3)(8,9)(10,11)(13,14)(18,19)(30,31)/CRV:32.6/rA:32cCCCCNCCSOOCCNCOCCCCCCCCONCCCCCCC/rB:s1;s2;s3;s4;s5;s2s6;s5;d8;d8;s8;d11;s12;s13;d14;s14;s11s16;d17;s18;d19;d16s20;s13;s22;d23;s23;s25;s26;s27;s28;s25s29;s29;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₄H₃₃N₃O₄S
All Atoms:	32
Heavy Atoms:	32
Chiral Atoms:	2

ZAP Information [?]

Total:	12.4933
Area:	647.742
Solvation:	-3.70028
Coulombic:	-41.6714

Bond Count [?]

All:	35
Single:	27
Double:	8
Rotors:	5
Chiral:	0
Rigid Segments:	5

Chemical Properties

Molecular Weight:	459.603
H-Bond Donors:	0
H-Bond Acceptors:	6
XLogP:	2.85
LogP (Chemaxon):	2.67

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