tert-butyl N-[[2-[4-(3-cyano-6,7-dimethylquinolin-4-yl)-1,4-diazepan-1-yl]-2-oxoethyl]sulfamoyl]carbamate

C24H32N6O5S — CID 159883569

IUPACtert-butyl N-[[2-[4-(3-cyano-6,7-dimethylquinolin-4-yl)-1,4-diazepan-1-yl]-2-oxoethyl]sulfamoyl]carbamate
SMILESCc1cc2ncc(C#N)c(N3CCCN(C(=O)CNS(=O)(=O)NC(=O)OC(C)(C)C)CC3)c2cc1C
InChIInChI=1S/C24H32N6O5S/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/h11-12,14,27H,6-10,15H2,1-5H3,(H,28,32)
InChIKeyISBDKQAVWFGAKE-UHFFFAOYSA-N
MW516.62 g/mol
LogP2.12
Rot. Bonds5

About tert-butyl N-[[2-[4-(3-cyano-6,7-dimethylquinolin-4-yl)-1,4-diazepan-1-yl]-2-oxoethyl]sulfamoyl]carbamate

tert-butyl N-[[2-[4-(3-cyano-6,7-dimethylquinolin-4-yl)-1,4-diazepan-1-yl]-2-oxoethyl]sulfamoyl]carbamate (PubChem CID 159883569) has the molecular formula C24H32N6O5S and a molecular weight of 516.62 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.

Molecular Properties

Compound Nametert-butyl N-[[2-[4-(3-cyano-6,7-dimethylquinolin-4-yl)-1,4-diazepan-1-yl]-2-oxoethyl]sulfamoyl]carbamate
PubChem CID159883569
Molecular FormulaC24H32N6O5S
Molecular Weight516.62 g/mol
Exact Mass516.22
IUPAC Nametert-butyl N-[[2-[4-(3-cyano-6,7-dimethylquinolin-4-yl)-1,4-diazepan-1-yl]-2-oxoethyl]sulfamoyl]carbamate
SMILESCc1cc2ncc(C#N)c(N3CCCN(C(=O)CNS(=O)(=O)NC(=O)OC(C)(C)C)CC3)c2cc1C
InChIInChI=1S/C24H32N6O5S/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/h11-12,14,27H,6-10,15H2,1-5H3,(H,28,32)
InChIKeyISBDKQAVWFGAKE-UHFFFAOYSA-N
XLogP2.12
TPSA144.73 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.62
LogP ≤ 52.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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

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Launch Full Analysis

Related Compounds

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
tert-butyl N-[3-[4-(3-cyano-6,7-dimethoxyquinolin-4-yl)-1,4-diazepan-1-yl]-3-oxopropyl]carbamate
CID 156823997
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
3-cyano-6,7-dimethyl-4-[4-[2-(sulfamoylamino)ethyl]-1,4-diazepan-1-yl]quinoline;hydrochloride
CID 158590155
4-[4-(2-aminoacetyl)-1,4-diazepan-1-yl]-6,7-dimethoxyquinoline-3-carbonitrile;hydrochloride
CID 156823976
3-cyano-6,7-dimethyl-4-[4-[2-(sulfamoylamino)ethyl]azepan-1-yl]quinoline
CID 157469584
[3-[4-(3-cyano-6,7-dimethoxyquinolin-4-yl)-1,4-diazepan-1-yl]-3-hydroxypropyl] N-tert-butylcarbamate
CID 166071279
4-[4-(2-aminoethyl)-1,4-diazepan-1-yl]-6,7-dimethylquinoline-3-carbonitrile;2-(2-bromoethyl)isoindole-1,3-dione;tert-butyl N-[4-(dimethylamino)pyridin-1-ium-1-yl]sulfonylcarbamate;4-(1,4-diazepan-1-yl)-6,7-dimethylquinoline-3-carbonitrile;4-[4-[2-(1,3-dioxoisoindol-2-yl)ethyl]-1,4-diazepan-1-yl]-6,7-dimethylquinoline-3-carbonitrile;hydrazine;chloride;hydrate;hydrochloride
CID 157336851
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
2-[1-(3-cyano-6,7-dimethylquinolin-4-yl)piperidin-4-yl]ethylphosphonic acid
CID 167659633
6-(difluoromethoxy)-4-(4-propanoylpiperazin-1-yl)quinoline-3-carbonitrile
CID 133285331
tert-butyl N-[5-(3-cyano-6,7-dimethoxyquinolin-4-yl)sulfanylpentylsulfamoyl]carbamate
CID 156824072

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?
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 (CID 159883569) is tert-butyl N-[[2-[4-(3-cyano-6,7-dimethylquinolin-4-yl)-1,4-diazepan-1-yl]-2-oxoethyl]sulfamoyl]carbamate.
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?
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 is Cc1cc2ncc(C#N)c(N3CCCN(C(=O)CNS(=O)(=O)NC(=O)OC(C)(C)C)CC3)c2cc1C.
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?
The InChIKey is ISBDKQAVWFGAKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32N6O5S/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/h11-12,14,27H,6-10,15H2,1-5H3,(H,28,32).
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?
tert-butyl N-[[2-[4-(3-cyano-6,7-dimethylquinolin-4-yl)-1,4-diazepan-1-yl]-2-oxoethyl]sulfamoyl]carbamate has a molecular weight of 516.62 g/mol, XLogP of 2.12, 5 rotatable bonds, 2 hydrogen bond donors, and 8 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 is sourced from PubChem (CID 159883569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).