4-[4-(3-aminopropyl)-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]propyl]methanesulfonamide;chloride

C53H76ClN13O6S2 — CID 158763978

About 4-[4-(3-aminopropyl)-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]propyl]methanesulfonamide;chloride

4-[4-(3-aminopropyl)-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]propyl]methanesulfonamide;chloride (PubChem CID 158763978) has the molecular formula C53H76ClN13O6S2 and a molecular weight of 1090.86 g/mol. Its IUPAC name is 4-[4-(3-aminopropyl)-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]propyl]methanesulfonamide;chloride.

Molecular Properties

• Compound Name: 4-[4-(3-aminopropyl)-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]propyl]methanesulfonamide;chloride
• PubChem CID: 158763978
• Molecular Formula: C53H76ClN13O6S2
• Molecular Weight: 1090.86 g/mol
• Exact Mass: 1089.52
• IUPAC Name: 4-[4-(3-aminopropyl)-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]propyl]methanesulfonamide;chloride
• SMILES: CN(C)c1cc[n+](S(=O)(=O)NC(=O)OC(C)(C)C)cc1.Cc1cc2ncc(C#N)c(N3CCCN(CCCN)CC3)c2cc1C.Cc1cc2ncc(C#N)c(N3CCCN(CCCNS(C)(=O)=O)CC3)c2cc1C.[Cl-]
• InChI: InChI=1S/C21H29N5O2S.C20H27N5.C12H19N3O4S.ClH/c1-16-12-19-20(13-17(16)2)23-15-18(14-22)21(19)26-9-5-8-25(10-11-26)7-4-6-24-29(3,27)28;1-15-11-18-19(12-16(15)2)23-14-17(13-22)20(18)25-8-4-7-24(9-10-25)6-3-5-21;1-12(2,3)19-11(16)13-20(17,18)15-8-6-10(7-9-15)14(4)5;/h12-13,15,24H,4-11H2,1-3H3;11-12,14H,3-10,21H2,1-2H3;6-9H,1-5H3;1H
• InChIKey: DIMBNCJTYADPMM-UHFFFAOYSA-N
• XLogP: 2.42
• TPSA: 238.10 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 16
• Rotatable Bonds: 13
• Heavy Atoms: 75
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1090.86
LogP ≤ 5	2.42
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[4-(3-aminopropyl)-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]propyl]methanesulfonamide;chloride?

The IUPAC name of 4-[4-(3-aminopropyl)-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]propyl]methanesulfonamide;chloride (CID 158763978) is 4-[4-(3-aminopropyl)-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]propyl]methanesulfonamide;chloride.

What is the SMILES notation for 4-[4-(3-aminopropyl)-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]propyl]methanesulfonamide;chloride?

The canonical SMILES for 4-[4-(3-aminopropyl)-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]propyl]methanesulfonamide;chloride is CN(C)c1cc[n+](S(=O)(=O)NC(=O)OC(C)(C)C)cc1.Cc1cc2ncc(C#N)c(N3CCCN(CCCN)CC3)c2cc1C.Cc1cc2ncc(C#N)c(N3CCCN(CCCNS(C)(=O)=O)CC3)c2cc1C.[Cl-].

What is the InChIKey of 4-[4-(3-aminopropyl)-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]propyl]methanesulfonamide;chloride?

The InChIKey is DIMBNCJTYADPMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N5O2S.C20H27N5.C12H19N3O4S.ClH/c1-16-12-19-20(13-17(16)2)23-15-18(14-22)21(19)26-9-5-8-25(10-11-26)7-4-6-24-29(3,27)28;1-15-11-18-19(12-16(15)2)23-14-17(13-22)20(18)25-8-4-7-24(9-10-25)6-3-5-21;1-12(2,3)19-11(16)13-20(17,18)15-8-6-10(7-9-15)14(4)5;/h12-13,15,24H,4-11H2,1-3H3;11-12,14H,3-10,21H2,1-2H3;6-9H,1-5H3;1H.

What are the key properties of 4-[4-(3-aminopropyl)-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]propyl]methanesulfonamide;chloride?

4-[4-(3-aminopropyl)-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]propyl]methanesulfonamide;chloride has a molecular weight of 1090.86 g/mol, XLogP of 2.42, 13 rotatable bonds, 3 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-(3-aminopropyl)-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]propyl]methanesulfonamide;chloride is sourced from PubChem (CID 158763978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).