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Chemical ID: 6890616

Cc1c2c(ncn(c2=O)CC(=O)N3CCCc4c3cccc4)sc1C(=O)OC(C)C

Chemical ID:

6890616

Name [?]:

isopropyl 3-(3,4-dihydro-2H-quinolin-1-ylcarbonylmethyl)-9-methyl-2-oxo-7-thia-3,5-diazabicyclo[4.3.0]nona-4,8,10-triene-8-carboxylate

SMILES [?]:

Cc1c2c(ncn(c2=O)CC(=O)N3CCCc4c3cccc4)sc1C(=O)OC(C)C

InChi [?]:

InChI=1/C22H23N3O4S/c1-13(2)29-22(28)19-14(3)18-20(30-19)23-12-24(21(18)27)11-17(26)25-10-6-8-15-7-4-5-9-16(15)25/h4-5,7,9,12-13H,6,8,10-11H2,1-3H3

InChi Info:

AuxInfo=1/0/N:29,30,1,21,20,15,22,16,19,14,10,6,28,2,17,18,11,3,24,4,8,25,5,7,13,12,9,26,27,23/E:(1,2)/rA:30nCCCCNCNCOCCONCCCCCCCCCSCCOOCCC/rB:s1;s2;d3;s4;d5;s6;s3s7;d8;s7;s10;d11;s11;s13;s14;s15;s16;s13s17;d18;s19;d20;d17s21;s4;d2s23;s24;d25;s25;s27;s28;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₂H₂₃N₃O₄S
All Atoms:	53
Heavy Atoms:	30
Chiral Atoms:	0

ZAP Information [?]

Total:	11.5428
Area:	627.989
Solvation:	-4.15694
Coulombic:	-57.3607

Bond Count [?]

All:	33
Single:	24
Double:	9
Rotors:	6
Chiral:	0
Rigid Segments:	5

Chemical Properties

Molecular Weight:	425.502
H-Bond Donors:	0
H-Bond Acceptors:	5
XLogP:	1.82
LogP (Chemaxon):	2.71

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