4-[4-(2-aminoethyl)-1,4-diazepan-1-yl]-6,7-dimethylquinoline-3-carbonitrile;2-(2-bromoethyl)isoindole-1,3-dione;tert-butyl N-[4-(dimethylamino)pyridin-1-ium-1-yl]sulfonylcarbamate;4-(1,4-diazepan-1-yl)-6,7-dimethylquinoline-3-carbonitrile;4-[4-[2-(1,3-dioxoisoindol-2-yl)ethyl]-1,4-diazepan-1-yl]-6,7-dimethylquinoline-3-carbonitrile;hydrazine;chloride;hydrate;hydrochloride

C85H107BrCl2N20O9S — CID 157336851

IUPAC4-[4-(2-aminoethyl)-1,4-diazepan-1-yl]-6,7-dimethylquinoline-3-carbonitrile;2-(2-bromoethyl)isoindole-1,3-dione;tert-butyl N-[4-(dimethylamino)pyridin-1-ium-1-yl]sulfonylcarbamate;4-(1,4-diazepan-1-yl)-6,7-dimethylquinoline-3-carbonitrile;4-[4-[2-(1,3-dioxoisoindol-2-yl)ethyl]-1,4-diazepan-1-yl]-6,7-dimethylquinoline-3-carbonitrile;hydrazine;chloride;hydrate;hydrochloride
SMILESCN(C)c1cc[n+](S(=O)(=O)NC(=O)OC(C)(C)C)cc1.Cc1cc2ncc(C#N)c(N3CCCN(CCN)CC3)c2cc1C.Cc1cc2ncc(C#N)c(N3CCCN(CCN4C(=O)c5ccccc5C4=O)CC3)c2cc1C.Cc1cc2ncc(C#N)c(N3CCCNCC3)c2cc1C.Cl.NN.O.O=C1c2ccccc2C(=O)N1CCBr.[Cl-]
InChIInChI=1S/C27H27N5O2.C19H25N5.C17H20N4.C12H19N3O4S.C10H8BrNO2.2ClH.H4N2.H2O/c1-18-14-23-24(15-19(18)2)29-17-20(16-28)25(23)31-9-5-8-30(10-12-31)11-13-32-26(33)21-6-3-4-7-22(21)27(32)34;1-14-10-17-18(11-15(14)2)22-13-16(12-21)19(17)24-6-3-5-23(7-4-20)8-9-24;1-12-8-15-16(9-13(12)2)20-11-14(10-18)17(15)21-6-3-4-19-5-7-21;1-12(2,3)19-11(16)13-20(17,18)15-8-6-10(7-9-15)14(4)5;11-5-6-12-9(13)7-3-1-2-4-8(7)10(12)14;;;1-2;/h3-4,6-7,14-15,17H,5,8-13H2,1-2H3;10-11,13H,3-9,20H2,1-2H3;8-9,11,19H,3-7H2,1-2H3;6-9H,1-5H3;1-4H,5-6H2;2*1H;1-2H2;1H2
InChIKeyDWUFNIAIOYOQEK-UHFFFAOYSA-N
MW1735.80 g/mol
LogP6.00
Rot. Bonds13

About 4-[4-(2-aminoethyl)-1,4-diazepan-1-yl]-6,7-dimethylquinoline-3-carbonitrile;2-(2-bromoethyl)isoindole-1,3-dione;tert-butyl N-[4-(dimethylamino)pyridin-1-ium-1-yl]sulfonylcarbamate;4-(1,4-diazepan-1-yl)-6,7-dimethylquinoline-3-carbonitrile;4-[4-[2-(1,3-dioxoisoindol-2-yl)ethyl]-1,4-diazepan-1-yl]-6,7-dimethylquinoline-3-carbonitrile;hydrazine;chloride;hydrate;hydrochloride

4-[4-(2-aminoethyl)-1,4-diazepan-1-yl]-6,7-dimethylquinoline-3-carbonitrile;2-(2-bromoethyl)isoindole-1,3-dione;tert-butyl N-[4-(dimethylamino)pyridin-1-ium-1-yl]sulfonylcarbamate;4-(1,4-diazepan-1-yl)-6,7-dimethylquinoline-3-carbonitrile;4-[4-[2-(1,3-dioxoisoindol-2-yl)ethyl]-1,4-diazepan-1-yl]-6,7-dimethylquinoline-3-carbonitrile;hydrazine;chloride;hydrate;hydrochloride (PubChem CID 157336851) has the molecular formula C85H107BrCl2N20O9S and a molecular weight of 1735.80 g/mol. Its IUPAC name is 4-[4-(2-aminoethyl)-1,4-diazepan-1-yl]-6,7-dimethylquinoline-3-carbonitrile;2-(2-bromoethyl)isoindole-1,3-dione;tert-butyl N-[4-(dimethylamino)pyridin-1-ium-1-yl]sulfonylcarbamate;4-(1,4-diazepan-1-yl)-6,7-dimethylquinoline-3-carbonitrile;4-[4-[2-(1,3-dioxoisoindol-2-yl)ethyl]-1,4-diazepan-1-yl]-6,7-dimethylquinoline-3-carbonitrile;hydrazine;chloride;hydrate;hydrochloride.

Molecular Properties

Compound Name4-[4-(2-aminoethyl)-1,4-diazepan-1-yl]-6,7-dimethylquinoline-3-carbonitrile;2-(2-bromoethyl)isoindole-1,3-dione;tert-butyl N-[4-(dimethylamino)pyridin-1-ium-1-yl]sulfonylcarbamate;4-(1,4-diazepan-1-yl)-6,7-dimethylquinoline-3-carbonitrile;4-[4-[2-(1,3-dioxoisoindol-2-yl)ethyl]-1,4-diazepan-1-yl]-6,7-dimethylquinoline-3-carbonitrile;hydrazine;chloride;hydrate;hydrochloride
PubChem CID157336851
Molecular FormulaC85H107BrCl2N20O9S
Molecular Weight1735.80 g/mol
Exact Mass1732.68
IUPAC Name4-[4-(2-aminoethyl)-1,4-diazepan-1-yl]-6,7-dimethylquinoline-3-carbonitrile;2-(2-bromoethyl)isoindole-1,3-dione;tert-butyl N-[4-(dimethylamino)pyridin-1-ium-1-yl]sulfonylcarbamate;4-(1,4-diazepan-1-yl)-6,7-dimethylquinoline-3-carbonitrile;4-[4-[2-(1,3-dioxoisoindol-2-yl)ethyl]-1,4-diazepan-1-yl]-6,7-dimethylquinoline-3-carbonitrile;hydrazine;chloride;hydrate;hydrochloride
SMILESCN(C)c1cc[n+](S(=O)(=O)NC(=O)OC(C)(C)C)cc1.Cc1cc2ncc(C#N)c(N3CCCN(CCN)CC3)c2cc1C.Cc1cc2ncc(C#N)c(N3CCCN(CCN4C(=O)c5ccccc5C4=O)CC3)c2cc1C.Cc1cc2ncc(C#N)c(N3CCCNCC3)c2cc1C.Cl.NN.O.O=C1c2ccccc2C(=O)N1CCBr.[Cl-]
InChIInChI=1S/C27H27N5O2.C19H25N5.C17H20N4.C12H19N3O4S.C10H8BrNO2.2ClH.H4N2.H2O/c1-18-14-23-24(15-19(18)2)29-17-20(16-28)25(23)31-9-5-8-30(10-12-31)11-13-32-26(33)21-6-3-4-7-22(21)27(32)34;1-14-10-17-18(11-15(14)2)22-13-16(12-21)19(17)24-6-3-5-23(7-4-20)8-9-24;1-12-8-15-16(9-13(12)2)20-11-14(10-18)17(15)21-6-3-4-19-5-7-21;1-12(2,3)19-11(16)13-20(17,18)15-8-6-10(7-9-15)14(4)5;11-5-6-12-9(13)7-3-1-2-4-8(7)10(12)14;;;1-2;/h3-4,6-7,14-15,17H,5,8-13H2,1-2H3;10-11,13H,3-9,20H2,1-2H3;8-9,11,19H,3-7H2,1-2H3;6-9H,1-5H3;1-4H,5-6H2;2*1H;1-2H2;1H2
InChIKeyDWUFNIAIOYOQEK-UHFFFAOYSA-N
XLogP6.00
TPSA402.18 Ų
H-Bond Donors5
H-Bond Acceptors24
Rotatable Bonds13
Heavy Atoms118
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001735.80
LogP ≤ 56.00
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1024

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyl_het_A(9)', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze 4-[4-(2-aminoethyl)-1,4-diazepan-1-yl]-6,7-dimethylquinoline-3-carbonitrile;2-(2-bromoethyl)isoindole-1,3-dione;tert-butyl N-[4-(dimethylamino)pyridin-1-ium-1-yl]sulfonylcarbamate;4-(1,4-diazepan-1-yl)-6,7-dimethylquinoline-3-carbonitrile;4-[4-[2-(1,3-dioxoisoindol-2-yl)ethyl]-1,4-diazepan-1-yl]-6,7-dimethylquinoline-3-carbonitrile;hydrazine;chloride;hydrate;hydrochloride with MolForge

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Related Compounds

4-[4-(3-aminopropanoyl)-1,4-diazepan-1-yl]-6,7-dimethylquinoline-3-carbonitrile;tert-butyl N-[4-(dimethylamino)pyridin-1-ium-1-yl]sulfonylcarbamate;N-[3-[4-(3-cyano-6,7-dimethylquinolin-4-yl)-1,4-diazepan-1-yl]-3-oxopropyl]methanesulfonamide;chloride;hydrochloride
CID 160932066
4-[4-[3-(1,3-dioxoisoindol-2-yl)propyl]-1,4-diazepan-1-yl]-6,7-dimethoxyquinoline-3-carbonitrile
CID 156824023
tert-butyl N-[[4-(3-cyano-6,7-dimethylquinolin-4-yl)-1,4-diazepan-1-yl]sulfonyl]carbamate;4-(3-cyano-6,7-dimethylquinolin-4-yl)-1,4-diazepane-1-sulfonamide
CID 161098439
tert-butyl N-[[2-[4-(3-cyano-6,7-dimethylquinolin-4-yl)-1,4-diazepan-1-yl]-2-oxoethyl]sulfamoyl]carbamate
CID 159883569
3-cyano-6,7-dimethyl-4-[4-[2-(sulfamoylamino)ethyl]-1,4-diazepan-1-yl]quinoline;hydrochloride
CID 158590155
tert-butyl N-[3-[4-(3-cyano-6,7-dimethoxyquinolin-4-yl)-1,4-diazepan-1-yl]-3-oxopropyl]carbamate
CID 156823997
tert-butyl N-[4-(dimethylamino)pyridin-1-ium-1-yl]sulfonylcarbamate;6,7-dimethyl-4-(1-methylsulfonylazepan-4-yl)quinazoline;6,7-dimethyl-4-(1-methylsulfonyl-2,3,6,7-tetrahydroazepin-4-yl)quinazoline;4-(6,7-dimethylquinazolin-4-yl)azepane-1-sulfonamide;4-(6,7-dimethylquinazolin-4-yl)-2,3,6,7-tetrahydroazepine-1-sulfonamide;chloride;tetrahydrochloride
CID 161194563
4-[4-(2-aminoacetyl)-1,4-diazepan-1-yl]-6,7-dimethoxyquinoline-3-carbonitrile;hydrochloride
CID 156823976
[3-[4-(3-cyano-6,7-dimethoxyquinolin-4-yl)-1,4-diazepan-1-yl]-3-hydroxypropyl] N-tert-butylcarbamate
CID 166071279
3-cyano-6,7-dimethyl-4-[4-[2-(sulfamoylamino)ethyl]azepan-1-yl]quinoline
CID 157469584
4-(4-propyl-1,4-diazepan-1-yl)quinoline-3-carbonitrile
CID 133342726
4-[3-cyano-6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinolin-4-yl]piperazine-1-carboxylic acid
CID 22284821

Frequently Asked Questions

What is the IUPAC name of 4-[4-(2-aminoethyl)-1,4-diazepan-1-yl]-6,7-dimethylquinoline-3-carbonitrile;2-(2-bromoethyl)isoindole-1,3-dione;tert-butyl N-[4-(dimethylamino)pyridin-1-ium-1-yl]sulfonylcarbamate;4-(1,4-diazepan-1-yl)-6,7-dimethylquinoline-3-carbonitrile;4-[4-[2-(1,3-dioxoisoindol-2-yl)ethyl]-1,4-diazepan-1-yl]-6,7-dimethylquinoline-3-carbonitrile;hydrazine;chloride;hydrate;hydrochloride?
The IUPAC name of 4-[4-(2-aminoethyl)-1,4-diazepan-1-yl]-6,7-dimethylquinoline-3-carbonitrile;2-(2-bromoethyl)isoindole-1,3-dione;tert-butyl N-[4-(dimethylamino)pyridin-1-ium-1-yl]sulfonylcarbamate;4-(1,4-diazepan-1-yl)-6,7-dimethylquinoline-3-carbonitrile;4-[4-[2-(1,3-dioxoisoindol-2-yl)ethyl]-1,4-diazepan-1-yl]-6,7-dimethylquinoline-3-carbonitrile;hydrazine;chloride;hydrate;hydrochloride (CID 157336851) is 4-[4-(2-aminoethyl)-1,4-diazepan-1-yl]-6,7-dimethylquinoline-3-carbonitrile;2-(2-bromoethyl)isoindole-1,3-dione;tert-butyl N-[4-(dimethylamino)pyridin-1-ium-1-yl]sulfonylcarbamate;4-(1,4-diazepan-1-yl)-6,7-dimethylquinoline-3-carbonitrile;4-[4-[2-(1,3-dioxoisoindol-2-yl)ethyl]-1,4-diazepan-1-yl]-6,7-dimethylquinoline-3-carbonitrile;hydrazine;chloride;hydrate;hydrochloride.
What is the SMILES notation for 4-[4-(2-aminoethyl)-1,4-diazepan-1-yl]-6,7-dimethylquinoline-3-carbonitrile;2-(2-bromoethyl)isoindole-1,3-dione;tert-butyl N-[4-(dimethylamino)pyridin-1-ium-1-yl]sulfonylcarbamate;4-(1,4-diazepan-1-yl)-6,7-dimethylquinoline-3-carbonitrile;4-[4-[2-(1,3-dioxoisoindol-2-yl)ethyl]-1,4-diazepan-1-yl]-6,7-dimethylquinoline-3-carbonitrile;hydrazine;chloride;hydrate;hydrochloride?
The canonical SMILES for 4-[4-(2-aminoethyl)-1,4-diazepan-1-yl]-6,7-dimethylquinoline-3-carbonitrile;2-(2-bromoethyl)isoindole-1,3-dione;tert-butyl N-[4-(dimethylamino)pyridin-1-ium-1-yl]sulfonylcarbamate;4-(1,4-diazepan-1-yl)-6,7-dimethylquinoline-3-carbonitrile;4-[4-[2-(1,3-dioxoisoindol-2-yl)ethyl]-1,4-diazepan-1-yl]-6,7-dimethylquinoline-3-carbonitrile;hydrazine;chloride;hydrate;hydrochloride is CN(C)c1cc[n+](S(=O)(=O)NC(=O)OC(C)(C)C)cc1.Cc1cc2ncc(C#N)c(N3CCCN(CCN)CC3)c2cc1C.Cc1cc2ncc(C#N)c(N3CCCN(CCN4C(=O)c5ccccc5C4=O)CC3)c2cc1C.Cc1cc2ncc(C#N)c(N3CCCNCC3)c2cc1C.Cl.NN.O.O=C1c2ccccc2C(=O)N1CCBr.[Cl-].
What is the InChIKey of 4-[4-(2-aminoethyl)-1,4-diazepan-1-yl]-6,7-dimethylquinoline-3-carbonitrile;2-(2-bromoethyl)isoindole-1,3-dione;tert-butyl N-[4-(dimethylamino)pyridin-1-ium-1-yl]sulfonylcarbamate;4-(1,4-diazepan-1-yl)-6,7-dimethylquinoline-3-carbonitrile;4-[4-[2-(1,3-dioxoisoindol-2-yl)ethyl]-1,4-diazepan-1-yl]-6,7-dimethylquinoline-3-carbonitrile;hydrazine;chloride;hydrate;hydrochloride?
The InChIKey is DWUFNIAIOYOQEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27N5O2.C19H25N5.C17H20N4.C12H19N3O4S.C10H8BrNO2.2ClH.H4N2.H2O/c1-18-14-23-24(15-19(18)2)29-17-20(16-28)25(23)31-9-5-8-30(10-12-31)11-13-32-26(33)21-6-3-4-7-22(21)27(32)34;1-14-10-17-18(11-15(14)2)22-13-16(12-21)19(17)24-6-3-5-23(7-4-20)8-9-24;1-12-8-15-16(9-13(12)2)20-11-14(10-18)17(15)21-6-3-4-19-5-7-21;1-12(2,3)19-11(16)13-20(17,18)15-8-6-10(7-9-15)14(4)5;11-5-6-12-9(13)7-3-1-2-4-8(7)10(12)14;;;1-2;/h3-4,6-7,14-15,17H,5,8-13H2,1-2H3;10-11,13H,3-9,20H2,1-2H3;8-9,11,19H,3-7H2,1-2H3;6-9H,1-5H3;1-4H,5-6H2;2*1H;1-2H2;1H2.
What are the key properties of 4-[4-(2-aminoethyl)-1,4-diazepan-1-yl]-6,7-dimethylquinoline-3-carbonitrile;2-(2-bromoethyl)isoindole-1,3-dione;tert-butyl N-[4-(dimethylamino)pyridin-1-ium-1-yl]sulfonylcarbamate;4-(1,4-diazepan-1-yl)-6,7-dimethylquinoline-3-carbonitrile;4-[4-[2-(1,3-dioxoisoindol-2-yl)ethyl]-1,4-diazepan-1-yl]-6,7-dimethylquinoline-3-carbonitrile;hydrazine;chloride;hydrate;hydrochloride?
4-[4-(2-aminoethyl)-1,4-diazepan-1-yl]-6,7-dimethylquinoline-3-carbonitrile;2-(2-bromoethyl)isoindole-1,3-dione;tert-butyl N-[4-(dimethylamino)pyridin-1-ium-1-yl]sulfonylcarbamate;4-(1,4-diazepan-1-yl)-6,7-dimethylquinoline-3-carbonitrile;4-[4-[2-(1,3-dioxoisoindol-2-yl)ethyl]-1,4-diazepan-1-yl]-6,7-dimethylquinoline-3-carbonitrile;hydrazine;chloride;hydrate;hydrochloride has a molecular weight of 1735.80 g/mol, XLogP of 6.00, 13 rotatable bonds, 5 hydrogen bond donors, and 24 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(2-aminoethyl)-1,4-diazepan-1-yl]-6,7-dimethylquinoline-3-carbonitrile;2-(2-bromoethyl)isoindole-1,3-dione;tert-butyl N-[4-(dimethylamino)pyridin-1-ium-1-yl]sulfonylcarbamate;4-(1,4-diazepan-1-yl)-6,7-dimethylquinoline-3-carbonitrile;4-[4-[2-(1,3-dioxoisoindol-2-yl)ethyl]-1,4-diazepan-1-yl]-6,7-dimethylquinoline-3-carbonitrile;hydrazine;chloride;hydrate;hydrochloride is sourced from PubChem (CID 157336851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).