N-[2-[4-(3-cyano-6,7-dimethylquinolin-4-yl)-1,4-diazepan-1-yl]ethyl]methanesulfonamide;N-[3-[4-(3-cyano-6,7-dimethylquinolin-4-yl)-1,4-diazepan-1-yl]propyl]methanesulfonamide;3,6,7-trimethyl-4-[4-[2-(sulfamoylamino)acetyl]-1,4-diazepan-1-yl]quinoline;dihydrochloride

C60H85Cl2N15O7S3 — CID 160648312

IUPACN-[2-[4-(3-cyano-6,7-dimethylquinolin-4-yl)-1,4-diazepan-1-yl]ethyl]methanesulfonamide;N-[3-[4-(3-cyano-6,7-dimethylquinolin-4-yl)-1,4-diazepan-1-yl]propyl]methanesulfonamide;3,6,7-trimethyl-4-[4-[2-(sulfamoylamino)acetyl]-1,4-diazepan-1-yl]quinoline;dihydrochloride
SMILESCc1cc2ncc(C#N)c(N3CCCN(CCCNS(C)(=O)=O)CC3)c2cc1C.Cc1cc2ncc(C#N)c(N3CCCN(CCNS(C)(=O)=O)CC3)c2cc1C.Cc1cc2ncc(C)c(N3CCCN(C(=O)CNS(N)(=O)=O)CC3)c2cc1C.Cl.Cl
InChIInChI=1S/C21H29N5O2S.C20H27N5O2S.C19H27N5O3S.2ClH/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)22-14-17(13-21)20(18)25-7-4-6-24(9-10-25)8-5-23-28(3,26)27;1-13-9-16-17(10-14(13)2)21-11-15(3)19(16)24-6-4-5-23(7-8-24)18(25)12-22-28(20,26)27;;/h12-13,15,24H,4-11H2,1-3H3;11-12,14,23H,4-10H2,1-3H3;9-11,22H,4-8,12H2,1-3H3,(H2,20,26,27);2*1H
InChIKeyVWWMTKOISQVACQ-UHFFFAOYSA-N
MW1295.54 g/mol
LogP5.79
Rot. Bonds15

About N-[2-[4-(3-cyano-6,7-dimethylquinolin-4-yl)-1,4-diazepan-1-yl]ethyl]methanesulfonamide;N-[3-[4-(3-cyano-6,7-dimethylquinolin-4-yl)-1,4-diazepan-1-yl]propyl]methanesulfonamide;3,6,7-trimethyl-4-[4-[2-(sulfamoylamino)acetyl]-1,4-diazepan-1-yl]quinoline;dihydrochloride

N-[2-[4-(3-cyano-6,7-dimethylquinolin-4-yl)-1,4-diazepan-1-yl]ethyl]methanesulfonamide;N-[3-[4-(3-cyano-6,7-dimethylquinolin-4-yl)-1,4-diazepan-1-yl]propyl]methanesulfonamide;3,6,7-trimethyl-4-[4-[2-(sulfamoylamino)acetyl]-1,4-diazepan-1-yl]quinoline;dihydrochloride (PubChem CID 160648312) has the molecular formula C60H85Cl2N15O7S3 and a molecular weight of 1295.54 g/mol. Its IUPAC name is N-[2-[4-(3-cyano-6,7-dimethylquinolin-4-yl)-1,4-diazepan-1-yl]ethyl]methanesulfonamide;N-[3-[4-(3-cyano-6,7-dimethylquinolin-4-yl)-1,4-diazepan-1-yl]propyl]methanesulfonamide;3,6,7-trimethyl-4-[4-[2-(sulfamoylamino)acetyl]-1,4-diazepan-1-yl]quinoline;dihydrochloride.

Molecular Properties

Compound NameN-[2-[4-(3-cyano-6,7-dimethylquinolin-4-yl)-1,4-diazepan-1-yl]ethyl]methanesulfonamide;N-[3-[4-(3-cyano-6,7-dimethylquinolin-4-yl)-1,4-diazepan-1-yl]propyl]methanesulfonamide;3,6,7-trimethyl-4-[4-[2-(sulfamoylamino)acetyl]-1,4-diazepan-1-yl]quinoline;dihydrochloride
PubChem CID160648312
Molecular FormulaC60H85Cl2N15O7S3
Molecular Weight1295.54 g/mol
Exact Mass1293.53
IUPAC NameN-[2-[4-(3-cyano-6,7-dimethylquinolin-4-yl)-1,4-diazepan-1-yl]ethyl]methanesulfonamide;N-[3-[4-(3-cyano-6,7-dimethylquinolin-4-yl)-1,4-diazepan-1-yl]propyl]methanesulfonamide;3,6,7-trimethyl-4-[4-[2-(sulfamoylamino)acetyl]-1,4-diazepan-1-yl]quinoline;dihydrochloride
SMILESCc1cc2ncc(C#N)c(N3CCCN(CCCNS(C)(=O)=O)CC3)c2cc1C.Cc1cc2ncc(C#N)c(N3CCCN(CCNS(C)(=O)=O)CC3)c2cc1C.Cc1cc2ncc(C)c(N3CCCN(C(=O)CNS(N)(=O)=O)CC3)c2cc1C.Cl.Cl
InChIInChI=1S/C21H29N5O2S.C20H27N5O2S.C19H27N5O3S.2ClH/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)22-14-17(13-21)20(18)25-7-4-6-24(9-10-25)8-5-23-28(3,26)27;1-13-9-16-17(10-14(13)2)21-11-15(3)19(16)24-6-4-5-23(7-8-24)18(25)12-22-28(20,26)27;;/h12-13,15,24H,4-11H2,1-3H3;11-12,14,23H,4-10H2,1-3H3;9-11,22H,4-8,12H2,1-3H3,(H2,20,26,27);2*1H
InChIKeyVWWMTKOISQVACQ-UHFFFAOYSA-N
XLogP5.79
TPSA287.29 Ų
H-Bond Donors4
H-Bond Acceptors17
Rotatable Bonds15
Heavy Atoms87
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001295.54
LogP ≤ 55.79
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

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

Analyze N-[2-[4-(3-cyano-6,7-dimethylquinolin-4-yl)-1,4-diazepan-1-yl]ethyl]methanesulfonamide;N-[3-[4-(3-cyano-6,7-dimethylquinolin-4-yl)-1,4-diazepan-1-yl]propyl]methanesulfonamide;3,6,7-trimethyl-4-[4-[2-(sulfamoylamino)acetyl]-1,4-diazepan-1-yl]quinoline;dihydrochloride with MolForge

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Launch Full Analysis

Related Compounds

4-(3-aminopropylamino)-6,7-dimethylquinoline-3-carbonitrile;tert-butyl N-[4-(dimethylamino)pyridin-1-ium-1-yl]sulfonylcarbamate;N-[3-[(3-cyano-6,7-dimethylquinolin-4-yl)amino]propyl]methanesulfonamide;chloride
CID 157276254
4-chloro-6,7-dimethylquinoline-3-carbonitrile;3-cyano-6,7-dimethyl-4-[4-[(sulfamoylamino)methyl]azepan-1-yl]quinoline;3-cyano-6,7-dimethyl-4-[(4R)-4-[(sulfamoylamino)methyl]azepan-1-yl]quinoline;3-cyano-6,7-dimethyl-4-[(4S)-4-[(sulfamoylamino)methyl]azepan-1-yl]quinoline;methyl thiohypofluorite;4-[(sulfamoylamino)methyl]azepane;hydrochloride
CID 157629338
4-[6-(aminomethyl)-3-pyridinyl]-6,7-dimethylquinoline-3-carbonitrile;tert-butyl N-[[5-(3-cyano-6,7-dimethylquinolin-4-yl)-2-pyridinyl]methylsulfamoyl]carbamate;tert-butyl N-[4-(dimethylamino)pyridin-1-ium-1-yl]sulfonylcarbamate;methane;hydrochloride
CID 157658684
N-[3-[4-(3-cyano-6,7-dimethylquinolin-4-yl)-1,4-diazepan-1-yl]-3-oxopropyl]methanesulfonamide
CID 157663369
4-(1,4-Diazepan-1-yl)-6,7-dimethylquinoline-3-carbonitrile;6,7-dimethyl-4-(4-propanoyl-1,4-diazepan-1-yl)quinoline-3-carbonitrile;2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid;hydrochloride
CID 157779459
N-[[(4R)-1-(3-cyano-6,7-dimethylquinolin-4-yl)azepan-4-yl]methyl]methanesulfonamide;N-[2-[4-(3-cyano-6,7-dimethylquinolin-4-yl)-1,4-diazepan-1-yl]ethyl]methanesulfonamide;N-[3-[4-(3-cyano-6,7-dimethylquinolin-4-yl)-1,4-diazepan-1-yl]propyl]methanesulfonamide;4-(3,6,7-trimethylquinolin-4-yl)-1,4-diazepane-1-sulfonamide;dihydrochloride
CID 157793333
3-cyano-6,7-dimethyl-4-[6-[(sulfamoylamino)methyl]-3-pyridinyl]quinoline;3-[4-(6,7-dimethylquinazolin-4-yl)-1,4-diazepan-1-yl]-3-oxopropane-1-sulfonamide;N-[3-[4-(6,7-dimethylquinazolin-4-yl)-1,4-diazepan-1-yl]-3-oxopropyl]methanesulfonamide;N-[3-[4-(6,7-dimethylquinazolin-4-yl)-1,4-diazepan-1-yl]propyl]methanesulfonamide
CID 158242668
4-chloro-6,7-dimethylquinoline-3-carbonitrile;3-cyano-6,7-dimethyl-4-[4-[2-(sulfamoylamino)ethyl]azepan-1-yl]quinoline;3-cyano-6,7-dimethyl-4-[(4R)-4-[2-(sulfamoylamino)ethyl]azepan-1-yl]quinoline;3-cyano-6,7-dimethyl-4-[(4S)-4-[2-(sulfamoylamino)ethyl]azepan-1-yl]quinoline;methyl thiohypofluorite;2-(sulfamoylamino)ethylcycloheptane;hydrochloride
CID 158284231
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
4-[4-(2-aminoacetyl)-1,4-diazepan-1-yl]-6,7-dimethylquinoline-3-carbonitrile;tert-butyl N-[4-(dimethylamino)pyridin-1-ium-1-yl]sulfonylcarbamate;4-(1,4-diazepan-1-yl)-6,7-dimethylquinoline-3-carbonitrile;6,7-dimethyl-4-(4-propanoyl-1,4-diazepan-1-yl)quinoline-3-carbonitrile;2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid;chloride;dihydrochloride
CID 159125460
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
3-Cyano-6,7-dimethyl-4-[4-[3-(sulfamoylamino)propanoyl]-1,4-diazepan-1-yl]quinoline
CID 159339554

Frequently Asked Questions

What is the IUPAC name of N-[2-[4-(3-cyano-6,7-dimethylquinolin-4-yl)-1,4-diazepan-1-yl]ethyl]methanesulfonamide;N-[3-[4-(3-cyano-6,7-dimethylquinolin-4-yl)-1,4-diazepan-1-yl]propyl]methanesulfonamide;3,6,7-trimethyl-4-[4-[2-(sulfamoylamino)acetyl]-1,4-diazepan-1-yl]quinoline;dihydrochloride?
The IUPAC name of N-[2-[4-(3-cyano-6,7-dimethylquinolin-4-yl)-1,4-diazepan-1-yl]ethyl]methanesulfonamide;N-[3-[4-(3-cyano-6,7-dimethylquinolin-4-yl)-1,4-diazepan-1-yl]propyl]methanesulfonamide;3,6,7-trimethyl-4-[4-[2-(sulfamoylamino)acetyl]-1,4-diazepan-1-yl]quinoline;dihydrochloride (CID 160648312) is N-[2-[4-(3-cyano-6,7-dimethylquinolin-4-yl)-1,4-diazepan-1-yl]ethyl]methanesulfonamide;N-[3-[4-(3-cyano-6,7-dimethylquinolin-4-yl)-1,4-diazepan-1-yl]propyl]methanesulfonamide;3,6,7-trimethyl-4-[4-[2-(sulfamoylamino)acetyl]-1,4-diazepan-1-yl]quinoline;dihydrochloride.
What is the SMILES notation for N-[2-[4-(3-cyano-6,7-dimethylquinolin-4-yl)-1,4-diazepan-1-yl]ethyl]methanesulfonamide;N-[3-[4-(3-cyano-6,7-dimethylquinolin-4-yl)-1,4-diazepan-1-yl]propyl]methanesulfonamide;3,6,7-trimethyl-4-[4-[2-(sulfamoylamino)acetyl]-1,4-diazepan-1-yl]quinoline;dihydrochloride?
The canonical SMILES for N-[2-[4-(3-cyano-6,7-dimethylquinolin-4-yl)-1,4-diazepan-1-yl]ethyl]methanesulfonamide;N-[3-[4-(3-cyano-6,7-dimethylquinolin-4-yl)-1,4-diazepan-1-yl]propyl]methanesulfonamide;3,6,7-trimethyl-4-[4-[2-(sulfamoylamino)acetyl]-1,4-diazepan-1-yl]quinoline;dihydrochloride is Cc1cc2ncc(C#N)c(N3CCCN(CCCNS(C)(=O)=O)CC3)c2cc1C.Cc1cc2ncc(C#N)c(N3CCCN(CCNS(C)(=O)=O)CC3)c2cc1C.Cc1cc2ncc(C)c(N3CCCN(C(=O)CNS(N)(=O)=O)CC3)c2cc1C.Cl.Cl.
What is the InChIKey of N-[2-[4-(3-cyano-6,7-dimethylquinolin-4-yl)-1,4-diazepan-1-yl]ethyl]methanesulfonamide;N-[3-[4-(3-cyano-6,7-dimethylquinolin-4-yl)-1,4-diazepan-1-yl]propyl]methanesulfonamide;3,6,7-trimethyl-4-[4-[2-(sulfamoylamino)acetyl]-1,4-diazepan-1-yl]quinoline;dihydrochloride?
The InChIKey is VWWMTKOISQVACQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N5O2S.C20H27N5O2S.C19H27N5O3S.2ClH/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)22-14-17(13-21)20(18)25-7-4-6-24(9-10-25)8-5-23-28(3,26)27;1-13-9-16-17(10-14(13)2)21-11-15(3)19(16)24-6-4-5-23(7-8-24)18(25)12-22-28(20,26)27;;/h12-13,15,24H,4-11H2,1-3H3;11-12,14,23H,4-10H2,1-3H3;9-11,22H,4-8,12H2,1-3H3,(H2,20,26,27);2*1H.
What are the key properties of N-[2-[4-(3-cyano-6,7-dimethylquinolin-4-yl)-1,4-diazepan-1-yl]ethyl]methanesulfonamide;N-[3-[4-(3-cyano-6,7-dimethylquinolin-4-yl)-1,4-diazepan-1-yl]propyl]methanesulfonamide;3,6,7-trimethyl-4-[4-[2-(sulfamoylamino)acetyl]-1,4-diazepan-1-yl]quinoline;dihydrochloride?
N-[2-[4-(3-cyano-6,7-dimethylquinolin-4-yl)-1,4-diazepan-1-yl]ethyl]methanesulfonamide;N-[3-[4-(3-cyano-6,7-dimethylquinolin-4-yl)-1,4-diazepan-1-yl]propyl]methanesulfonamide;3,6,7-trimethyl-4-[4-[2-(sulfamoylamino)acetyl]-1,4-diazepan-1-yl]quinoline;dihydrochloride has a molecular weight of 1295.54 g/mol, XLogP of 5.79, 15 rotatable bonds, 4 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[4-(3-cyano-6,7-dimethylquinolin-4-yl)-1,4-diazepan-1-yl]ethyl]methanesulfonamide;N-[3-[4-(3-cyano-6,7-dimethylquinolin-4-yl)-1,4-diazepan-1-yl]propyl]methanesulfonamide;3,6,7-trimethyl-4-[4-[2-(sulfamoylamino)acetyl]-1,4-diazepan-1-yl]quinoline;dihydrochloride is sourced from PubChem (CID 160648312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).