tert-butyl N-[[2-[4-(3-cyano-6,7-dimethylquinolin-4-yl)-1,4-diazepan-1-yl]-2-oxoethyl]sulfamoyl]carbamate;3-cyano-6,7-dimethyl-4-[4-[2-(sulfamoylamino)acetyl]-1,4-diazepan-1-yl]quinoline;hydrochloride

C43H57ClN12O8S2 — CID 159883567

IUPACtert-butyl N-[[2-[4-(3-cyano-6,7-dimethylquinolin-4-yl)-1,4-diazepan-1-yl]-2-oxoethyl]sulfamoyl]carbamate;3-cyano-6,7-dimethyl-4-[4-[2-(sulfamoylamino)acetyl]-1,4-diazepan-1-yl]quinoline;hydrochloride
SMILESCc1cc2ncc(C#N)c(N3CCCN(C(=O)CNS(=O)(=O)NC(=O)OC(C)(C)C)CC3)c2cc1C.Cc1cc2ncc(C#N)c(N3CCCN(C(=O)CNS(N)(=O)=O)CC3)c2cc1C.Cl
InChIInChI=1S/C24H32N6O5S.C19H24N6O3S.ClH/c1-16-11-19-20(12-17(16)2)26-14-18(13-25)22(19)30-8-6-7-29(9-10-30)21(31)15-27-36(33,34)28-23(32)35-24(3,4)5;1-13-8-16-17(9-14(13)2)22-11-15(10-20)19(16)25-5-3-4-24(6-7-25)18(26)12-23-29(21,27)28;/h11-12,14,27H,6-10,15H2,1-5H3,(H,28,32);8-9,11,23H,3-7,12H2,1-2H3,(H2,21,27,28);1H
InChIKeyIDKWKDDBRWPTHR-UHFFFAOYSA-N
MW969.59 g/mol
LogP3.10
Rot. Bonds9

About tert-butyl N-[[2-[4-(3-cyano-6,7-dimethylquinolin-4-yl)-1,4-diazepan-1-yl]-2-oxoethyl]sulfamoyl]carbamate;3-cyano-6,7-dimethyl-4-[4-[2-(sulfamoylamino)acetyl]-1,4-diazepan-1-yl]quinoline;hydrochloride

tert-butyl N-[[2-[4-(3-cyano-6,7-dimethylquinolin-4-yl)-1,4-diazepan-1-yl]-2-oxoethyl]sulfamoyl]carbamate;3-cyano-6,7-dimethyl-4-[4-[2-(sulfamoylamino)acetyl]-1,4-diazepan-1-yl]quinoline;hydrochloride (PubChem CID 159883567) has the molecular formula C43H57ClN12O8S2 and a molecular weight of 969.59 g/mol. Its IUPAC name is tert-butyl N-[[2-[4-(3-cyano-6,7-dimethylquinolin-4-yl)-1,4-diazepan-1-yl]-2-oxoethyl]sulfamoyl]carbamate;3-cyano-6,7-dimethyl-4-[4-[2-(sulfamoylamino)acetyl]-1,4-diazepan-1-yl]quinoline;hydrochloride.

Molecular Properties

Compound Nametert-butyl N-[[2-[4-(3-cyano-6,7-dimethylquinolin-4-yl)-1,4-diazepan-1-yl]-2-oxoethyl]sulfamoyl]carbamate;3-cyano-6,7-dimethyl-4-[4-[2-(sulfamoylamino)acetyl]-1,4-diazepan-1-yl]quinoline;hydrochloride
PubChem CID159883567
Molecular FormulaC43H57ClN12O8S2
Molecular Weight969.59 g/mol
Exact Mass968.36
IUPAC Nametert-butyl N-[[2-[4-(3-cyano-6,7-dimethylquinolin-4-yl)-1,4-diazepan-1-yl]-2-oxoethyl]sulfamoyl]carbamate;3-cyano-6,7-dimethyl-4-[4-[2-(sulfamoylamino)acetyl]-1,4-diazepan-1-yl]quinoline;hydrochloride
SMILESCc1cc2ncc(C#N)c(N3CCCN(C(=O)CNS(=O)(=O)NC(=O)OC(C)(C)C)CC3)c2cc1C.Cc1cc2ncc(C#N)c(N3CCCN(C(=O)CNS(N)(=O)=O)CC3)c2cc1C.Cl
InChIInChI=1S/C24H32N6O5S.C19H24N6O3S.ClH/c1-16-11-19-20(12-17(16)2)26-14-18(13-25)22(19)30-8-6-7-29(9-10-30)21(31)15-27-36(33,34)28-23(32)35-24(3,4)5;1-13-8-16-17(9-14(13)2)22-11-15(10-20)19(16)25-5-3-4-24(6-7-25)18(26)12-23-29(21,27)28;/h11-12,14,27H,6-10,15H2,1-5H3,(H,28,32);8-9,11,23H,3-7,12H2,1-2H3,(H2,21,27,28);1H
InChIKeyIDKWKDDBRWPTHR-UHFFFAOYSA-N
XLogP3.10
TPSA277.15 Ų
H-Bond Donors4
H-Bond Acceptors14
Rotatable Bonds9
Heavy Atoms66
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500969.59
LogP ≤ 53.10
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1014

Analyze tert-butyl N-[[2-[4-(3-cyano-6,7-dimethylquinolin-4-yl)-1,4-diazepan-1-yl]-2-oxoethyl]sulfamoyl]carbamate;3-cyano-6,7-dimethyl-4-[4-[2-(sulfamoylamino)acetyl]-1,4-diazepan-1-yl]quinoline;hydrochloride with MolForge

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Launch Full Analysis

Related Compounds

tert-butyl N-[[1-(3-cyano-6,7-dimethylquinolin-4-yl)-4-fluoroazepan-4-yl]methylsulfamoyl]carbamate
CID 157365777
4-(azepan-1-yl)-6,7-dimethylquinoline-3-carbonitrile;tert-butyl N-[3-[4-(3-cyano-6,7-dimethylquinolin-4-yl)-1,4-diazepan-1-yl]-3-oxopropyl]carbamate;4-chloro-6,7-dimethylquinoline-3-carbonitrile;cycloheptane;4-(1,4-diazepan-1-yl)-6,7-dimethylquinoline-3-carbonitrile;3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid;hydrochloride
CID 157260218
tert-butyl N-[3-[4-(3-cyano-6,7-dimethylquinolin-4-yl)-1,4-diazepan-1-yl]-3-oxopropyl]carbamate
CID 157260221
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
tert-butyl N-[[1-(3-cyano-6,7-dimethylquinolin-4-yl)-4-fluoroazepan-4-yl]methylsulfamoyl]carbamate;4-chloro-6,7-dimethylquinoline-3-carbonitrile;1-fluoro-1-[(sulfamoylamino)methyl]cycloheptane;hydrochloride
CID 157365775
tert-butyl N-[5-[(3-cyano-6,7-dimethylquinolin-4-yl)amino]pentylsulfamoyl]carbamate;3-cyano-6,7-dimethyl-4-[5-(sulfamoylamino)pentylamino]quinoline
CID 157604734
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
tert-butyl N-[[5-(3-cyano-6,7-dimethylquinolin-4-yl)-2-pyridinyl]methylsulfamoyl]carbamate
CID 157658686
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
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

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[2-[4-(3-cyano-6,7-dimethylquinolin-4-yl)-1,4-diazepan-1-yl]-2-oxoethyl]sulfamoyl]carbamate;3-cyano-6,7-dimethyl-4-[4-[2-(sulfamoylamino)acetyl]-1,4-diazepan-1-yl]quinoline;hydrochloride?
The IUPAC name of tert-butyl N-[[2-[4-(3-cyano-6,7-dimethylquinolin-4-yl)-1,4-diazepan-1-yl]-2-oxoethyl]sulfamoyl]carbamate;3-cyano-6,7-dimethyl-4-[4-[2-(sulfamoylamino)acetyl]-1,4-diazepan-1-yl]quinoline;hydrochloride (CID 159883567) is tert-butyl N-[[2-[4-(3-cyano-6,7-dimethylquinolin-4-yl)-1,4-diazepan-1-yl]-2-oxoethyl]sulfamoyl]carbamate;3-cyano-6,7-dimethyl-4-[4-[2-(sulfamoylamino)acetyl]-1,4-diazepan-1-yl]quinoline;hydrochloride.
What is the SMILES notation for tert-butyl N-[[2-[4-(3-cyano-6,7-dimethylquinolin-4-yl)-1,4-diazepan-1-yl]-2-oxoethyl]sulfamoyl]carbamate;3-cyano-6,7-dimethyl-4-[4-[2-(sulfamoylamino)acetyl]-1,4-diazepan-1-yl]quinoline;hydrochloride?
The canonical SMILES for tert-butyl N-[[2-[4-(3-cyano-6,7-dimethylquinolin-4-yl)-1,4-diazepan-1-yl]-2-oxoethyl]sulfamoyl]carbamate;3-cyano-6,7-dimethyl-4-[4-[2-(sulfamoylamino)acetyl]-1,4-diazepan-1-yl]quinoline;hydrochloride is Cc1cc2ncc(C#N)c(N3CCCN(C(=O)CNS(=O)(=O)NC(=O)OC(C)(C)C)CC3)c2cc1C.Cc1cc2ncc(C#N)c(N3CCCN(C(=O)CNS(N)(=O)=O)CC3)c2cc1C.Cl.
What is the InChIKey of tert-butyl N-[[2-[4-(3-cyano-6,7-dimethylquinolin-4-yl)-1,4-diazepan-1-yl]-2-oxoethyl]sulfamoyl]carbamate;3-cyano-6,7-dimethyl-4-[4-[2-(sulfamoylamino)acetyl]-1,4-diazepan-1-yl]quinoline;hydrochloride?
The InChIKey is IDKWKDDBRWPTHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32N6O5S.C19H24N6O3S.ClH/c1-16-11-19-20(12-17(16)2)26-14-18(13-25)22(19)30-8-6-7-29(9-10-30)21(31)15-27-36(33,34)28-23(32)35-24(3,4)5;1-13-8-16-17(9-14(13)2)22-11-15(10-20)19(16)25-5-3-4-24(6-7-25)18(26)12-23-29(21,27)28;/h11-12,14,27H,6-10,15H2,1-5H3,(H,28,32);8-9,11,23H,3-7,12H2,1-2H3,(H2,21,27,28);1H.
What are the key properties of tert-butyl N-[[2-[4-(3-cyano-6,7-dimethylquinolin-4-yl)-1,4-diazepan-1-yl]-2-oxoethyl]sulfamoyl]carbamate;3-cyano-6,7-dimethyl-4-[4-[2-(sulfamoylamino)acetyl]-1,4-diazepan-1-yl]quinoline;hydrochloride?
tert-butyl N-[[2-[4-(3-cyano-6,7-dimethylquinolin-4-yl)-1,4-diazepan-1-yl]-2-oxoethyl]sulfamoyl]carbamate;3-cyano-6,7-dimethyl-4-[4-[2-(sulfamoylamino)acetyl]-1,4-diazepan-1-yl]quinoline;hydrochloride has a molecular weight of 969.59 g/mol, XLogP of 3.10, 9 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[2-[4-(3-cyano-6,7-dimethylquinolin-4-yl)-1,4-diazepan-1-yl]-2-oxoethyl]sulfamoyl]carbamate;3-cyano-6,7-dimethyl-4-[4-[2-(sulfamoylamino)acetyl]-1,4-diazepan-1-yl]quinoline;hydrochloride is sourced from PubChem (CID 159883567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).