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

C74H102Cl2N20O12S4 — CID 157051798

About 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

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 (PubChem CID 157051798) has the molecular formula C74H102Cl2N20O12S4 and a molecular weight of 1662.93 g/mol. Its IUPAC name is 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.

Molecular Properties

• Compound Name: 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
• PubChem CID: 157051798
• Molecular Formula: C74H102Cl2N20O12S4
• Molecular Weight: 1662.93 g/mol
• Exact Mass: 1660.62
• IUPAC Name: 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
• SMILES: Cc1cc2ncnc(N3CC4CC(C3)N(S(=O)(=O)NC(=O)OC(C)(C)C)C4)c2cc1C.Cc1cc2ncnc(N3CC4CC(C3)N(S(N)(=O)=O)C4)c2cc1C.Cc1cc2ncnc(N3CC4CC3CN(S(=O)(=O)NC(=O)OC(C)(C)C)C4)c2cc1C.Cc1cc2ncnc(N3CC4CC3CN(S(N)(=O)=O)C4)c2cc1C.Cl.Cl
• InChI: InChI=1S/2C21H29N5O4S.2C16H21N5O2S.2ClH/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;1-13-6-17-18(7-14(13)2)22-12-23-19(17)25-9-15-8-16(11-25)26(10-15)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;1-10-3-14-15(4-11(10)2)18-9-19-16(14)20-6-12-5-13(8-20)21(7-12)24(17,22)23;;/h2*6-7,12,15-16H,8-11H2,1-5H3,(H,24,27);2*3-4,9,12-13H,5-8H2,1-2H3,(H2,17,22,23);2*1H
• InChIKey: SVFIMFMHOPTFNE-UHFFFAOYSA-N
• XLogP: 7.82
• TPSA: 394.30 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 24
• Rotatable Bonds: 10
• Heavy Atoms: 112
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1662.93
LogP ≤ 5	7.82
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	24

Frequently Asked Questions

What is the IUPAC name of 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?

The IUPAC name of 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) is 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.

What is the SMILES notation for 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?

The canonical SMILES for 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 is Cc1cc2ncnc(N3CC4CC(C3)N(S(=O)(=O)NC(=O)OC(C)(C)C)C4)c2cc1C.Cc1cc2ncnc(N3CC4CC(C3)N(S(N)(=O)=O)C4)c2cc1C.Cc1cc2ncnc(N3CC4CC3CN(S(=O)(=O)NC(=O)OC(C)(C)C)C4)c2cc1C.Cc1cc2ncnc(N3CC4CC3CN(S(N)(=O)=O)C4)c2cc1C.Cl.Cl.

What is the InChIKey of 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?

The InChIKey is SVFIMFMHOPTFNE-UHFFFAOYSA-N. The full InChI is InChI=1S/2C21H29N5O4S.2C16H21N5O2S.2ClH/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;1-13-6-17-18(7-14(13)2)22-12-23-19(17)25-9-15-8-16(11-25)26(10-15)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;1-10-3-14-15(4-11(10)2)18-9-19-16(14)20-6-12-5-13(8-20)21(7-12)24(17,22)23;;/h2*6-7,12,15-16H,8-11H2,1-5H3,(H,24,27);2*3-4,9,12-13H,5-8H2,1-2H3,(H2,17,22,23);2*1H.

What are the key properties of 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?

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 has a molecular weight of 1662.93 g/mol, XLogP of 7.82, 10 rotatable bonds, 4 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for 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 is sourced from PubChem (CID 157051798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).