tert-butyl N-[[6-(6,7-dimethylquinazolin-4-yl)-3,6-diazabicyclo[3.2.1]octan-3-yl]sulfonyl]carbamate;6-(6,7-dimethylquinazolin-4-yl)-3,6-diazabicyclo[3.2.1]octane-3-sulfonamide;hydrochloride

C37H51ClN10O6S2 — CID 160867337

IUPACtert-butyl N-[[6-(6,7-dimethylquinazolin-4-yl)-3,6-diazabicyclo[3.2.1]octan-3-yl]sulfonyl]carbamate;6-(6,7-dimethylquinazolin-4-yl)-3,6-diazabicyclo[3.2.1]octane-3-sulfonamide;hydrochloride
SMILESCc1cc2ncnc(N3CC4CC3CN(S(=O)(=O)NC(=O)OC(C)(C)C)C4)c2cc1C.Cc1cc2ncnc(N3CC4CC3CN(S(N)(=O)=O)C4)c2cc1C.Cl
InChIInChI=1S/C21H29N5O4S.C16H21N5O2S.ClH/c1-13-6-17-18(7-14(13)2)22-12-23-19(17)26-10-15-8-16(26)11-25(9-15)31(28,29)24-20(27)30-21(3,4)5;1-10-3-14-15(4-11(10)2)18-9-19-16(14)21-7-12-5-13(21)8-20(6-12)24(17,22)23;/h6-7,12,15-16H,8-11H2,1-5H3,(H,24,27);3-4,9,12-13H,5-8H2,1-2H3,(H2,17,22,23);1H
InChIKeyLKRCIANFLHQOPU-UHFFFAOYSA-N
MW831.47 g/mol
LogP3.91
Rot. Bonds5

About tert-butyl N-[[6-(6,7-dimethylquinazolin-4-yl)-3,6-diazabicyclo[3.2.1]octan-3-yl]sulfonyl]carbamate;6-(6,7-dimethylquinazolin-4-yl)-3,6-diazabicyclo[3.2.1]octane-3-sulfonamide;hydrochloride

tert-butyl N-[[6-(6,7-dimethylquinazolin-4-yl)-3,6-diazabicyclo[3.2.1]octan-3-yl]sulfonyl]carbamate;6-(6,7-dimethylquinazolin-4-yl)-3,6-diazabicyclo[3.2.1]octane-3-sulfonamide;hydrochloride (PubChem CID 160867337) has the molecular formula C37H51ClN10O6S2 and a molecular weight of 831.47 g/mol. Its IUPAC name is tert-butyl N-[[6-(6,7-dimethylquinazolin-4-yl)-3,6-diazabicyclo[3.2.1]octan-3-yl]sulfonyl]carbamate;6-(6,7-dimethylquinazolin-4-yl)-3,6-diazabicyclo[3.2.1]octane-3-sulfonamide;hydrochloride.

Molecular Properties

Compound Nametert-butyl N-[[6-(6,7-dimethylquinazolin-4-yl)-3,6-diazabicyclo[3.2.1]octan-3-yl]sulfonyl]carbamate;6-(6,7-dimethylquinazolin-4-yl)-3,6-diazabicyclo[3.2.1]octane-3-sulfonamide;hydrochloride
PubChem CID160867337
Molecular FormulaC37H51ClN10O6S2
Molecular Weight831.47 g/mol
Exact Mass830.31
IUPAC Nametert-butyl N-[[6-(6,7-dimethylquinazolin-4-yl)-3,6-diazabicyclo[3.2.1]octan-3-yl]sulfonyl]carbamate;6-(6,7-dimethylquinazolin-4-yl)-3,6-diazabicyclo[3.2.1]octane-3-sulfonamide;hydrochloride
SMILESCc1cc2ncnc(N3CC4CC3CN(S(=O)(=O)NC(=O)OC(C)(C)C)C4)c2cc1C.Cc1cc2ncnc(N3CC4CC3CN(S(N)(=O)=O)C4)c2cc1C.Cl
InChIInChI=1S/C21H29N5O4S.C16H21N5O2S.ClH/c1-13-6-17-18(7-14(13)2)22-12-23-19(17)26-10-15-8-16(26)11-25(9-15)31(28,29)24-20(27)30-21(3,4)5;1-10-3-14-15(4-11(10)2)18-9-19-16(14)21-7-12-5-13(21)8-20(6-12)24(17,22)23;/h6-7,12,15-16H,8-11H2,1-5H3,(H,24,27);3-4,9,12-13H,5-8H2,1-2H3,(H2,17,22,23);1H
InChIKeyLKRCIANFLHQOPU-UHFFFAOYSA-N
XLogP3.91
TPSA197.15 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds5
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500831.47
LogP ≤ 53.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Analyze tert-butyl N-[[6-(6,7-dimethylquinazolin-4-yl)-3,6-diazabicyclo[3.2.1]octan-3-yl]sulfonyl]carbamate;6-(6,7-dimethylquinazolin-4-yl)-3,6-diazabicyclo[3.2.1]octane-3-sulfonamide;hydrochloride with MolForge

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Related Compounds

tert-butyl N-[[4-(6,7-dimethylquinazolin-4-yl)-6,6-difluoro-1,4-diazepan-1-yl]sulfonyl]carbamate;4-chloro-6,7-dimethylquinazoline;6,6-difluoro-1,4-diazepane;4-(6,6-difluoro-1,4-diazepan-1-yl)-6,7-dimethylquinazoline;4-(6,7-dimethylquinazolin-4-yl)-6,6-difluoro-1,4-diazepane-1-sulfonamide;methyl-methylidene-[1-[(2-methylpropan-2-yl)oxycarbonylsulfamoyl]pyridin-4-id-4-yl]azanium;dihydrochloride
CID 157186768
tert-butyl N-[4-(dimethylamino)pyridin-1-ium-1-yl]sulfonylcarbamate;tert-butyl N-[[4-[6,7-dimethyl-2-(trifluoromethyl)quinazolin-4-yl]-1,4-diazepan-1-yl]sulfonyl]carbamate;4-(1,4-diazepan-1-yl)-6,7-dimethyl-2-(trifluoromethyl)quinazoline;hydrochloride
CID 157855846
tert-butyl N-[[4-[6,7-dimethyl-2-(trifluoromethyl)quinazolin-4-yl]-1,4-diazepan-1-yl]sulfonyl]carbamate;4-[6,7-dimethyl-2-(trifluoromethyl)quinazolin-4-yl]-1,4-diazepane-1-sulfonamide;hydrochloride
CID 158412242
tert-butyl N-[[4-(6,7-dimethylquinazolin-4-yl)-6,6-difluoro-1,4-diazepan-1-yl]sulfonyl]carbamate;4-(6,6-difluoro-1,4-diazepan-1-yl)-6,7-dimethylquinazoline;methyl-methylidene-[1-[(2-methylpropan-2-yl)oxycarbonylsulfamoyl]pyridin-4-id-4-yl]azanium;hydrochloride
CID 159029052
tert-butyl N-[4-(dimethylamino)pyridin-1-ium-1-yl]sulfonylcarbamate;tert-butyl N-[[4-[6,7-dimethyl-2-(trifluoromethyl)quinazolin-4-yl]-1,4-diazepan-1-yl]sulfonyl]carbamate;4-chloro-6,7-dimethyl-2-(trifluoromethyl)quinazoline;1,4-diazepane;4-(1,4-diazepan-1-yl)-6,7-dimethyl-2-(trifluoromethyl)quinazoline;4-[6,7-dimethyl-2-(trifluoromethyl)quinazolin-4-yl]-1,4-diazepane-1-sulfonamide;dihydrochloride
CID 160060349
tert-butyl N-[[4-(6,7-dimethylquinazolin-4-yl)-6,6-difluoro-1,4-diazepan-1-yl]sulfonyl]carbamate;4-(6,7-dimethylquinazolin-4-yl)-6,6-difluoro-1,4-diazepane-1-sulfonamide;hydrochloride
CID 161750259
tert-butyl N-[[3-(6,7-dimethylquinazolin-4-yl)-3,6-diazabicyclo[3.2.1]octan-6-yl]sulfonyl]carbamate;tert-butyl N-[[6-(6,7-dimethylquinazolin-4-yl)-3,6-diazabicyclo[3.2.1]octan-3-yl]sulfonyl]carbamate;3-(6,7-dimethylquinazolin-4-yl)-3,6-diazabicyclo[3.2.1]octane-6-sulfonamide;6-(6,7-dimethylquinazolin-4-yl)-3,6-diazabicyclo[3.2.1]octane-3-sulfonamide;dihydrochloride
CID 157051798
tert-butyl N-[[6-(6,7-dimethylquinazolin-4-yl)-3,6-diazabicyclo[3.2.1]octan-3-yl]sulfonyl]carbamate
CID 157051801
tert-butyl N-[[3-(6,7-dimethylquinazolin-4-yl)-3,6-diazabicyclo[3.2.1]octan-6-yl]sulfonyl]carbamate
CID 157051802
tert-butyl N-[3-[4-(6,7-dimethylquinazolin-4-yl)-1,4-diazepan-1-yl]propylsulfamoyl]carbamate
CID 157583891
tert-butyl N-[4-(dimethylamino)pyridin-1-ium-1-yl]sulfonylcarbamate;tert-butyl N-[[3-(6,7-dimethylquinazolin-4-yl)-3,6-diazabicyclo[3.2.1]octan-6-yl]sulfonyl]carbamate;tert-butyl N-[[6-(6,7-dimethylquinazolin-4-yl)-3,6-diazabicyclo[3.2.1]octan-3-yl]sulfonyl]carbamate;4-(3,6-diazabicyclo[3.2.1]octan-3-yl)-6,7-dimethylquinazoline;4-(3,6-diazabicyclo[3.2.1]octan-6-yl)-6,7-dimethylquinazoline;hydrochloride
CID 157673009
tert-butyl N-[4-(dimethylamino)pyridin-1-ium-1-yl]sulfonylcarbamate;6,7-dimethyl-4-(1-methylsulfonyl-2,3,6,7-tetrahydroazepin-4-yl)quinazoline;6,7-dimethyl-4-(2,3,6,7-tetrahydro-1H-azepin-4-yl)quinazoline;methane;chloride;hydrochloride
CID 157902098

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[6-(6,7-dimethylquinazolin-4-yl)-3,6-diazabicyclo[3.2.1]octan-3-yl]sulfonyl]carbamate;6-(6,7-dimethylquinazolin-4-yl)-3,6-diazabicyclo[3.2.1]octane-3-sulfonamide;hydrochloride?
The IUPAC name of tert-butyl N-[[6-(6,7-dimethylquinazolin-4-yl)-3,6-diazabicyclo[3.2.1]octan-3-yl]sulfonyl]carbamate;6-(6,7-dimethylquinazolin-4-yl)-3,6-diazabicyclo[3.2.1]octane-3-sulfonamide;hydrochloride (CID 160867337) is tert-butyl N-[[6-(6,7-dimethylquinazolin-4-yl)-3,6-diazabicyclo[3.2.1]octan-3-yl]sulfonyl]carbamate;6-(6,7-dimethylquinazolin-4-yl)-3,6-diazabicyclo[3.2.1]octane-3-sulfonamide;hydrochloride.
What is the SMILES notation for tert-butyl N-[[6-(6,7-dimethylquinazolin-4-yl)-3,6-diazabicyclo[3.2.1]octan-3-yl]sulfonyl]carbamate;6-(6,7-dimethylquinazolin-4-yl)-3,6-diazabicyclo[3.2.1]octane-3-sulfonamide;hydrochloride?
The canonical SMILES for tert-butyl N-[[6-(6,7-dimethylquinazolin-4-yl)-3,6-diazabicyclo[3.2.1]octan-3-yl]sulfonyl]carbamate;6-(6,7-dimethylquinazolin-4-yl)-3,6-diazabicyclo[3.2.1]octane-3-sulfonamide;hydrochloride is Cc1cc2ncnc(N3CC4CC3CN(S(=O)(=O)NC(=O)OC(C)(C)C)C4)c2cc1C.Cc1cc2ncnc(N3CC4CC3CN(S(N)(=O)=O)C4)c2cc1C.Cl.
What is the InChIKey of tert-butyl N-[[6-(6,7-dimethylquinazolin-4-yl)-3,6-diazabicyclo[3.2.1]octan-3-yl]sulfonyl]carbamate;6-(6,7-dimethylquinazolin-4-yl)-3,6-diazabicyclo[3.2.1]octane-3-sulfonamide;hydrochloride?
The InChIKey is LKRCIANFLHQOPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N5O4S.C16H21N5O2S.ClH/c1-13-6-17-18(7-14(13)2)22-12-23-19(17)26-10-15-8-16(26)11-25(9-15)31(28,29)24-20(27)30-21(3,4)5;1-10-3-14-15(4-11(10)2)18-9-19-16(14)21-7-12-5-13(21)8-20(6-12)24(17,22)23;/h6-7,12,15-16H,8-11H2,1-5H3,(H,24,27);3-4,9,12-13H,5-8H2,1-2H3,(H2,17,22,23);1H.
What are the key properties of tert-butyl N-[[6-(6,7-dimethylquinazolin-4-yl)-3,6-diazabicyclo[3.2.1]octan-3-yl]sulfonyl]carbamate;6-(6,7-dimethylquinazolin-4-yl)-3,6-diazabicyclo[3.2.1]octane-3-sulfonamide;hydrochloride?
tert-butyl N-[[6-(6,7-dimethylquinazolin-4-yl)-3,6-diazabicyclo[3.2.1]octan-3-yl]sulfonyl]carbamate;6-(6,7-dimethylquinazolin-4-yl)-3,6-diazabicyclo[3.2.1]octane-3-sulfonamide;hydrochloride has a molecular weight of 831.47 g/mol, XLogP of 3.91, 5 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[6-(6,7-dimethylquinazolin-4-yl)-3,6-diazabicyclo[3.2.1]octan-3-yl]sulfonyl]carbamate;6-(6,7-dimethylquinazolin-4-yl)-3,6-diazabicyclo[3.2.1]octane-3-sulfonamide;hydrochloride is sourced from PubChem (CID 160867337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).