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Chemical ID: 5898971

CCC(=O)Nc1ccc(c(c1)C(=O)N2CCCC2)N3CCc4ccccc4C3

Chemical ID:

5898971

Name [?]:

N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-pyrrolidin-1-ylcarbonyl-phenyl]propanamide

SMILES [?]:

CCC(=O)Nc1ccc(c(c1)C(=O)N2CCCC2)N3CCc4ccccc4C3

InChi [?]:

InChI=1/C23H27N3O2/c1-2-22(27)24-19-9-10-21(20(15-19)23(28)25-12-5-6-13-25)26-14-11-17-7-3-4-8-18(17)16-26/h3-4,7-10,15H,2,5-6,11-14,16H2,1H3,(H,24,27)

InChi Info:

AuxInfo=1/1/N:1,2,24,25,16,17,23,26,7,8,21,15,18,20,11,28,22,27,6,10,9,3,12,5,14,19,4,13/E:(5,6)(12,13)/rA:28cCCCONCCCCCCCONCCCCNCCCCCCCCC/rB:s1;s2;d3;s3;s5;s6;d7;s8;d9;d6s10;s10;d12;s12;s14;s15;s16;s14s17;s9;s19;s20;s21;s22;d23;s24;d25;d22s26;s19s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₃H₂₇N₃O₂
All Atoms:	28
Heavy Atoms:	28
Chiral Atoms:	1

ZAP Information [?]

Total:	10.6505
Area:	594.0
Solvation:	-4.19948
Coulombic:	-43.1006

Bond Count [?]

All:	31
Single:	23
Double:	8
Rotors:	6
Chiral:	0
Rigid Segments:	6

Chemical Properties

Molecular Weight:	377.479
H-Bond Donors:	1
H-Bond Acceptors:	5
XLogP:	3.35
LogP (Chemaxon):	3.49

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

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical Mix	Source	External ID	Descriptor	Value