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;3-cyano-6,7-dimethyl-4-[4-[3-(sulfamoylamino)propanoyl]-1,4-diazepan-1-yl]quinoline;chloride;dihydrochloride

C73H100Cl3N19O11S3 — CID 159339552

About 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;3-cyano-6,7-dimethyl-4-[4-[3-(sulfamoylamino)propanoyl]-1,4-diazepan-1-yl]quinoline;chloride;dihydrochloride

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;3-cyano-6,7-dimethyl-4-[4-[3-(sulfamoylamino)propanoyl]-1,4-diazepan-1-yl]quinoline;chloride;dihydrochloride (PubChem CID 159339552) has the molecular formula C73H100Cl3N19O11S3 and a molecular weight of 1622.28 g/mol. Its IUPAC name is 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;3-cyano-6,7-dimethyl-4-[4-[3-(sulfamoylamino)propanoyl]-1,4-diazepan-1-yl]quinoline;chloride;dihydrochloride.

Molecular Properties

• Compound Name: 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;3-cyano-6,7-dimethyl-4-[4-[3-(sulfamoylamino)propanoyl]-1,4-diazepan-1-yl]quinoline;chloride;dihydrochloride
• PubChem CID: 159339552
• Molecular Formula: C73H100Cl3N19O11S3
• Molecular Weight: 1622.28 g/mol
• Exact Mass: 1619.61
• IUPAC Name: 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;3-cyano-6,7-dimethyl-4-[4-[3-(sulfamoylamino)propanoyl]-1,4-diazepan-1-yl]quinoline;chloride;dihydrochloride
• SMILES: CN(C)c1cc[n+](S(=O)(=O)NC(=O)OC(C)(C)C)cc1.Cc1cc2ncc(C#N)c(N3CCCN(C(=O)CCN)CC3)c2cc1C.Cc1cc2ncc(C#N)c(N3CCCN(C(=O)CCNS(C)(=O)=O)CC3)c2cc1C.Cc1cc2ncc(C#N)c(N3CCCN(C(=O)CCNS(N)(=O)=O)CC3)c2cc1C.Cl.Cl.[Cl-]
• InChI: InChI=1S/C21H27N5O3S.C20H26N6O3S.C20H25N5O.C12H19N3O4S.3ClH/c1-15-11-18-19(12-16(15)2)23-14-17(13-22)21(18)26-8-4-7-25(9-10-26)20(27)5-6-24-30(3,28)29;1-14-10-17-18(11-15(14)2)23-13-16(12-21)20(17)26-7-3-6-25(8-9-26)19(27)4-5-24-30(22,28)29;1-14-10-17-18(11-15(14)2)23-13-16(12-22)20(17)25-7-3-6-24(8-9-25)19(26)4-5-21;1-12(2,3)19-11(16)13-20(17,18)15-8-6-10(7-9-15)14(4)5;;;/h11-12,14,24H,4-10H2,1-3H3;10-11,13,24H,3-9H2,1-2H3,(H2,22,28,29);10-11,13H,3-9,21H2,1-2H3;6-9H,1-5H3;3*1H
• InChIKey: BFXBXFYLTSTZLA-UHFFFAOYSA-N
• XLogP: 3.26
• TPSA: 404.66 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 22
• Rotatable Bonds: 16
• Heavy Atoms: 109
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1622.28
LogP ≤ 5	3.26
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	22

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyl_het_A(9)', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 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;3-cyano-6,7-dimethyl-4-[4-[3-(sulfamoylamino)propanoyl]-1,4-diazepan-1-yl]quinoline;chloride;dihydrochloride?

The IUPAC name of 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;3-cyano-6,7-dimethyl-4-[4-[3-(sulfamoylamino)propanoyl]-1,4-diazepan-1-yl]quinoline;chloride;dihydrochloride (CID 159339552) is 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;3-cyano-6,7-dimethyl-4-[4-[3-(sulfamoylamino)propanoyl]-1,4-diazepan-1-yl]quinoline;chloride;dihydrochloride.

What is the SMILES notation for 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;3-cyano-6,7-dimethyl-4-[4-[3-(sulfamoylamino)propanoyl]-1,4-diazepan-1-yl]quinoline;chloride;dihydrochloride?

The canonical SMILES for 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;3-cyano-6,7-dimethyl-4-[4-[3-(sulfamoylamino)propanoyl]-1,4-diazepan-1-yl]quinoline;chloride;dihydrochloride is CN(C)c1cc[n+](S(=O)(=O)NC(=O)OC(C)(C)C)cc1.Cc1cc2ncc(C#N)c(N3CCCN(C(=O)CCN)CC3)c2cc1C.Cc1cc2ncc(C#N)c(N3CCCN(C(=O)CCNS(C)(=O)=O)CC3)c2cc1C.Cc1cc2ncc(C#N)c(N3CCCN(C(=O)CCNS(N)(=O)=O)CC3)c2cc1C.Cl.Cl.[Cl-].

What is the InChIKey of 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;3-cyano-6,7-dimethyl-4-[4-[3-(sulfamoylamino)propanoyl]-1,4-diazepan-1-yl]quinoline;chloride;dihydrochloride?

The InChIKey is BFXBXFYLTSTZLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N5O3S.C20H26N6O3S.C20H25N5O.C12H19N3O4S.3ClH/c1-15-11-18-19(12-16(15)2)23-14-17(13-22)21(18)26-8-4-7-25(9-10-26)20(27)5-6-24-30(3,28)29;1-14-10-17-18(11-15(14)2)23-13-16(12-21)20(17)26-7-3-6-25(8-9-26)19(27)4-5-24-30(22,28)29;1-14-10-17-18(11-15(14)2)23-13-16(12-22)20(17)25-7-3-6-24(8-9-25)19(26)4-5-21;1-12(2,3)19-11(16)13-20(17,18)15-8-6-10(7-9-15)14(4)5;;;/h11-12,14,24H,4-10H2,1-3H3;10-11,13,24H,3-9H2,1-2H3,(H2,22,28,29);10-11,13H,3-9,21H2,1-2H3;6-9H,1-5H3;3*1H.

What are the key properties of 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;3-cyano-6,7-dimethyl-4-[4-[3-(sulfamoylamino)propanoyl]-1,4-diazepan-1-yl]quinoline;chloride;dihydrochloride?

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;3-cyano-6,7-dimethyl-4-[4-[3-(sulfamoylamino)propanoyl]-1,4-diazepan-1-yl]quinoline;chloride;dihydrochloride has a molecular weight of 1622.28 g/mol, XLogP of 3.26, 16 rotatable bonds, 5 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for 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;3-cyano-6,7-dimethyl-4-[4-[3-(sulfamoylamino)propanoyl]-1,4-diazepan-1-yl]quinoline;chloride;dihydrochloride is sourced from PubChem (CID 159339552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).