3-cyano-6,7-dimethyl-4-[4-[2-(sulfamoylamino)ethyl]-1,4-diazepan-1-yl]quinoline;hydrochloride

C19H27ClN6O2S — CID 158590155

IUPAC3-cyano-6,7-dimethyl-4-[4-[2-(sulfamoylamino)ethyl]-1,4-diazepan-1-yl]quinoline;hydrochloride
SMILESCc1cc2ncc(C#N)c(N3CCCN(CCNS(N)(=O)=O)CC3)c2cc1C.Cl
InChIInChI=1S/C19H26N6O2S.ClH/c1-14-10-17-18(11-15(14)2)22-13-16(12-20)19(17)25-6-3-5-24(8-9-25)7-4-23-28(21,26)27;/h10-11,13,23H,3-9H2,1-2H3,(H2,21,26,27);1H
InChIKeyLXFHFUCWLTUBKV-UHFFFAOYSA-N
MW438.99 g/mol
LogP1.45
Rot. Bonds5

About 3-cyano-6,7-dimethyl-4-[4-[2-(sulfamoylamino)ethyl]-1,4-diazepan-1-yl]quinoline;hydrochloride

3-cyano-6,7-dimethyl-4-[4-[2-(sulfamoylamino)ethyl]-1,4-diazepan-1-yl]quinoline;hydrochloride (PubChem CID 158590155) has the molecular formula C19H27ClN6O2S and a molecular weight of 438.99 g/mol. Its IUPAC name is 3-cyano-6,7-dimethyl-4-[4-[2-(sulfamoylamino)ethyl]-1,4-diazepan-1-yl]quinoline;hydrochloride.

Molecular Properties

Compound Name3-cyano-6,7-dimethyl-4-[4-[2-(sulfamoylamino)ethyl]-1,4-diazepan-1-yl]quinoline;hydrochloride
PubChem CID158590155
Molecular FormulaC19H27ClN6O2S
Molecular Weight438.99 g/mol
Exact Mass438.16
IUPAC Name3-cyano-6,7-dimethyl-4-[4-[2-(sulfamoylamino)ethyl]-1,4-diazepan-1-yl]quinoline;hydrochloride
SMILESCc1cc2ncc(C#N)c(N3CCCN(CCNS(N)(=O)=O)CC3)c2cc1C.Cl
InChIInChI=1S/C19H26N6O2S.ClH/c1-14-10-17-18(11-15(14)2)22-13-16(12-20)19(17)25-6-3-5-24(8-9-25)7-4-23-28(21,26)27;/h10-11,13,23H,3-9H2,1-2H3,(H2,21,26,27);1H
InChIKeyLXFHFUCWLTUBKV-UHFFFAOYSA-N
XLogP1.45
TPSA115.35 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.99
LogP ≤ 51.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 3-cyano-6,7-dimethyl-4-[4-[2-(sulfamoylamino)ethyl]-1,4-diazepan-1-yl]quinoline;hydrochloride with MolForge

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Launch Full Analysis

Related Compounds

3-cyano-6,7-dimethyl-4-[4-[2-(sulfamoylamino)ethyl]azepan-1-yl]quinoline
CID 157469584
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
tert-butyl N-[[2-[4-(3-cyano-6,7-dimethylquinolin-4-yl)-1,4-diazepan-1-yl]-2-oxoethyl]sulfamoyl]carbamate
CID 159883569
tert-butyl N-[[4-(3-cyano-6,7-dimethylquinolin-4-yl)-1,4-diazepan-1-yl]sulfonyl]carbamate;4-(3-cyano-6,7-dimethylquinolin-4-yl)-1,4-diazepane-1-sulfonamide
CID 161098439
4-(4-propyl-1,4-diazepan-1-yl)quinoline-3-carbonitrile
CID 133342726
4-[4-[3-(1,3-dioxoisoindol-2-yl)propyl]-1,4-diazepan-1-yl]-6,7-dimethoxyquinoline-3-carbonitrile
CID 156824023
4-[4-(2-aminoacetyl)-1,4-diazepan-1-yl]-6,7-dimethoxyquinoline-3-carbonitrile;hydrochloride
CID 156823976
2-[1-(3-cyano-6,7-dimethylquinolin-4-yl)piperidin-4-yl]ethylphosphonic acid
CID 167659633
6,7-dimethoxy-4-[4-[3-(sulfamoylamino)propyl]-1,4-diazepan-1-yl]quinazoline
CID 166712968
6-chloro-4-[4-(2-oxo-2-pyrrolidin-1-ylethyl)-1,4-diazepan-1-yl]quinoline-3-carbonitrile
CID 133316678
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;chloride;hydrochloride
CID 160932066
4-[3-cyano-6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinolin-4-yl]piperazine-1-carboxylic acid
CID 22284821

Frequently Asked Questions

What is the IUPAC name of 3-cyano-6,7-dimethyl-4-[4-[2-(sulfamoylamino)ethyl]-1,4-diazepan-1-yl]quinoline;hydrochloride?
The IUPAC name of 3-cyano-6,7-dimethyl-4-[4-[2-(sulfamoylamino)ethyl]-1,4-diazepan-1-yl]quinoline;hydrochloride (CID 158590155) is 3-cyano-6,7-dimethyl-4-[4-[2-(sulfamoylamino)ethyl]-1,4-diazepan-1-yl]quinoline;hydrochloride.
What is the SMILES notation for 3-cyano-6,7-dimethyl-4-[4-[2-(sulfamoylamino)ethyl]-1,4-diazepan-1-yl]quinoline;hydrochloride?
The canonical SMILES for 3-cyano-6,7-dimethyl-4-[4-[2-(sulfamoylamino)ethyl]-1,4-diazepan-1-yl]quinoline;hydrochloride is Cc1cc2ncc(C#N)c(N3CCCN(CCNS(N)(=O)=O)CC3)c2cc1C.Cl.
What is the InChIKey of 3-cyano-6,7-dimethyl-4-[4-[2-(sulfamoylamino)ethyl]-1,4-diazepan-1-yl]quinoline;hydrochloride?
The InChIKey is LXFHFUCWLTUBKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26N6O2S.ClH/c1-14-10-17-18(11-15(14)2)22-13-16(12-20)19(17)25-6-3-5-24(8-9-25)7-4-23-28(21,26)27;/h10-11,13,23H,3-9H2,1-2H3,(H2,21,26,27);1H.
What are the key properties of 3-cyano-6,7-dimethyl-4-[4-[2-(sulfamoylamino)ethyl]-1,4-diazepan-1-yl]quinoline;hydrochloride?
3-cyano-6,7-dimethyl-4-[4-[2-(sulfamoylamino)ethyl]-1,4-diazepan-1-yl]quinoline;hydrochloride has a molecular weight of 438.99 g/mol, XLogP of 1.45, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyano-6,7-dimethyl-4-[4-[2-(sulfamoylamino)ethyl]-1,4-diazepan-1-yl]quinoline;hydrochloride is sourced from PubChem (CID 158590155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).