N-[[1-(3-cyano-6,7-dimethylquinolin-4-yl)azepan-4-yl]methyl]methanesulfonamide;bis(N-[[(4S)-1-(3-cyano-6,7-dimethylquinolin-4-yl)azepan-4-yl]methyl]methanesulfonamide);3-ethynyl-6,7-dimethyl-4-[(4R)-4-[2-(sulfamoylamino)ethyl]azepan-1-yl]quinoline

C81H106N16O8S4 — CID 161258598

About N-[[1-(3-cyano-6,7-dimethylquinolin-4-yl)azepan-4-yl]methyl]methanesulfonamide;bis(N-[[(4S)-1-(3-cyano-6,7-dimethylquinolin-4-yl)azepan-4-yl]methyl]methanesulfonamide);3-ethynyl-6,7-dimethyl-4-[(4R)-4-[2-(sulfamoylamino)ethyl]azepan-1-yl]quinoline

N-[[1-(3-cyano-6,7-dimethylquinolin-4-yl)azepan-4-yl]methyl]methanesulfonamide;bis(N-[[(4S)-1-(3-cyano-6,7-dimethylquinolin-4-yl)azepan-4-yl]methyl]methanesulfonamide);3-ethynyl-6,7-dimethyl-4-[(4R)-4-[2-(sulfamoylamino)ethyl]azepan-1-yl]quinoline (PubChem CID 161258598) has the molecular formula C81H106N16O8S4 and a molecular weight of 1560.11 g/mol. Its IUPAC name is N-[[1-(3-cyano-6,7-dimethylquinolin-4-yl)azepan-4-yl]methyl]methanesulfonamide;bis(N-[[(4S)-1-(3-cyano-6,7-dimethylquinolin-4-yl)azepan-4-yl]methyl]methanesulfonamide);3-ethynyl-6,7-dimethyl-4-[(4R)-4-[2-(sulfamoylamino)ethyl]azepan-1-yl]quinoline.

Molecular Properties

• Compound Name: N-[[1-(3-cyano-6,7-dimethylquinolin-4-yl)azepan-4-yl]methyl]methanesulfonamide;bis(N-[[(4S)-1-(3-cyano-6,7-dimethylquinolin-4-yl)azepan-4-yl]methyl]methanesulfonamide);3-ethynyl-6,7-dimethyl-4-[(4R)-4-[2-(sulfamoylamino)ethyl]azepan-1-yl]quinoline
• PubChem CID: 161258598
• Molecular Formula: C81H106N16O8S4
• Molecular Weight: 1560.11 g/mol
• Exact Mass: 1558.73
• IUPAC Name: N-[[1-(3-cyano-6,7-dimethylquinolin-4-yl)azepan-4-yl]methyl]methanesulfonamide;bis(N-[[(4S)-1-(3-cyano-6,7-dimethylquinolin-4-yl)azepan-4-yl]methyl]methanesulfonamide);3-ethynyl-6,7-dimethyl-4-[(4R)-4-[2-(sulfamoylamino)ethyl]azepan-1-yl]quinoline
• SMILES: C#Cc1cnc2cc(C)c(C)cc2c1N1CCC[C@@H](CCNS(N)(=O)=O)CC1.Cc1cc2ncc(C#N)c(N3CCCC(CNS(C)(=O)=O)CC3)c2cc1C.Cc1cc2ncc(C#N)c(N3CCC[C@H](CNS(C)(=O)=O)CC3)c2cc1C.Cc1cc2ncc(C#N)c(N3CCC[C@H](CNS(C)(=O)=O)CC3)c2cc1C
• InChI: InChI=1S/C21H28N4O2S.3C20H26N4O2S/c1-4-18-14-23-20-13-16(3)15(2)12-19(20)21(18)25-10-5-6-17(8-11-25)7-9-24-28(22,26)27;3*1-14-9-18-19(10-15(14)2)22-13-17(11-21)20(18)24-7-4-5-16(6-8-24)12-23-27(3,25)26/h1,12-14,17,24H,5-11H2,2-3H3,(H2,22,26,27);3*9-10,13,16,23H,4-8,12H2,1-3H3/t17-;2*16-;/m000./s1
• InChIKey: VCGJKFPRUNGZMJ-MEBPCTHYSA-N
• XLogP: 11.26
• TPSA: 346.59 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 19
• Rotatable Bonds: 17
• Heavy Atoms: 109
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1560.11
LogP ≤ 5	11.26
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[[1-(3-cyano-6,7-dimethylquinolin-4-yl)azepan-4-yl]methyl]methanesulfonamide;bis(N-[[(4S)-1-(3-cyano-6,7-dimethylquinolin-4-yl)azepan-4-yl]methyl]methanesulfonamide);3-ethynyl-6,7-dimethyl-4-[(4R)-4-[2-(sulfamoylamino)ethyl]azepan-1-yl]quinoline?

The IUPAC name of N-[[1-(3-cyano-6,7-dimethylquinolin-4-yl)azepan-4-yl]methyl]methanesulfonamide;bis(N-[[(4S)-1-(3-cyano-6,7-dimethylquinolin-4-yl)azepan-4-yl]methyl]methanesulfonamide);3-ethynyl-6,7-dimethyl-4-[(4R)-4-[2-(sulfamoylamino)ethyl]azepan-1-yl]quinoline (CID 161258598) is N-[[1-(3-cyano-6,7-dimethylquinolin-4-yl)azepan-4-yl]methyl]methanesulfonamide;bis(N-[[(4S)-1-(3-cyano-6,7-dimethylquinolin-4-yl)azepan-4-yl]methyl]methanesulfonamide);3-ethynyl-6,7-dimethyl-4-[(4R)-4-[2-(sulfamoylamino)ethyl]azepan-1-yl]quinoline.

What is the SMILES notation for N-[[1-(3-cyano-6,7-dimethylquinolin-4-yl)azepan-4-yl]methyl]methanesulfonamide;bis(N-[[(4S)-1-(3-cyano-6,7-dimethylquinolin-4-yl)azepan-4-yl]methyl]methanesulfonamide);3-ethynyl-6,7-dimethyl-4-[(4R)-4-[2-(sulfamoylamino)ethyl]azepan-1-yl]quinoline?

The canonical SMILES for N-[[1-(3-cyano-6,7-dimethylquinolin-4-yl)azepan-4-yl]methyl]methanesulfonamide;bis(N-[[(4S)-1-(3-cyano-6,7-dimethylquinolin-4-yl)azepan-4-yl]methyl]methanesulfonamide);3-ethynyl-6,7-dimethyl-4-[(4R)-4-[2-(sulfamoylamino)ethyl]azepan-1-yl]quinoline is C#Cc1cnc2cc(C)c(C)cc2c1N1CCC[C@@H](CCNS(N)(=O)=O)CC1.Cc1cc2ncc(C#N)c(N3CCCC(CNS(C)(=O)=O)CC3)c2cc1C.Cc1cc2ncc(C#N)c(N3CCC[C@H](CNS(C)(=O)=O)CC3)c2cc1C.Cc1cc2ncc(C#N)c(N3CCC[C@H](CNS(C)(=O)=O)CC3)c2cc1C.

What is the InChIKey of N-[[1-(3-cyano-6,7-dimethylquinolin-4-yl)azepan-4-yl]methyl]methanesulfonamide;bis(N-[[(4S)-1-(3-cyano-6,7-dimethylquinolin-4-yl)azepan-4-yl]methyl]methanesulfonamide);3-ethynyl-6,7-dimethyl-4-[(4R)-4-[2-(sulfamoylamino)ethyl]azepan-1-yl]quinoline?

The InChIKey is VCGJKFPRUNGZMJ-MEBPCTHYSA-N. The full InChI is InChI=1S/C21H28N4O2S.3C20H26N4O2S/c1-4-18-14-23-20-13-16(3)15(2)12-19(20)21(18)25-10-5-6-17(8-11-25)7-9-24-28(22,26)27;3*1-14-9-18-19(10-15(14)2)22-13-17(11-21)20(18)24-7-4-5-16(6-8-24)12-23-27(3,25)26/h1,12-14,17,24H,5-11H2,2-3H3,(H2,22,26,27);3*9-10,13,16,23H,4-8,12H2,1-3H3/t17-;2*16-;/m000./s1.

What are the key properties of N-[[1-(3-cyano-6,7-dimethylquinolin-4-yl)azepan-4-yl]methyl]methanesulfonamide;bis(N-[[(4S)-1-(3-cyano-6,7-dimethylquinolin-4-yl)azepan-4-yl]methyl]methanesulfonamide);3-ethynyl-6,7-dimethyl-4-[(4R)-4-[2-(sulfamoylamino)ethyl]azepan-1-yl]quinoline?

N-[[1-(3-cyano-6,7-dimethylquinolin-4-yl)azepan-4-yl]methyl]methanesulfonamide;bis(N-[[(4S)-1-(3-cyano-6,7-dimethylquinolin-4-yl)azepan-4-yl]methyl]methanesulfonamide);3-ethynyl-6,7-dimethyl-4-[(4R)-4-[2-(sulfamoylamino)ethyl]azepan-1-yl]quinoline has a molecular weight of 1560.11 g/mol, XLogP of 11.26, 17 rotatable bonds, 5 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[1-(3-cyano-6,7-dimethylquinolin-4-yl)azepan-4-yl]methyl]methanesulfonamide;bis(N-[[(4S)-1-(3-cyano-6,7-dimethylquinolin-4-yl)azepan-4-yl]methyl]methanesulfonamide);3-ethynyl-6,7-dimethyl-4-[(4R)-4-[2-(sulfamoylamino)ethyl]azepan-1-yl]quinoline is sourced from PubChem (CID 161258598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).