2-amino-1-[4-(6,7-dimethylquinazolin-4-yl)-1,4-diazepan-1-yl]ethanone;tert-butyl N-[4-(dimethylamino)pyridin-1-ium-1-yl]sulfonylcarbamate;tert-butyl N-[2-[4-(6,7-dimethylquinazolin-4-yl)-1,4-diazepan-1-yl]-2-oxoethyl]carbamate;4-(1,4-diazepan-1-yl)-6,7-dimethylquinazoline;N-[2-[4-(6,7-dimethylquinazolin-4-yl)-1,4-diazepan-1-yl]-2-oxoethyl]methanesulfonamide;2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid;chloride;hydrochloride

C91H133Cl2N23O15S2 — CID 159618232

About 2-amino-1-[4-(6,7-dimethylquinazolin-4-yl)-1,4-diazepan-1-yl]ethanone;tert-butyl N-[4-(dimethylamino)pyridin-1-ium-1-yl]sulfonylcarbamate;tert-butyl N-[2-[4-(6,7-dimethylquinazolin-4-yl)-1,4-diazepan-1-yl]-2-oxoethyl]carbamate;4-(1,4-diazepan-1-yl)-6,7-dimethylquinazoline;N-[2-[4-(6,7-dimethylquinazolin-4-yl)-1,4-diazepan-1-yl]-2-oxoethyl]methanesulfonamide;2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid;chloride;hydrochloride

2-amino-1-[4-(6,7-dimethylquinazolin-4-yl)-1,4-diazepan-1-yl]ethanone;tert-butyl N-[4-(dimethylamino)pyridin-1-ium-1-yl]sulfonylcarbamate;tert-butyl N-[2-[4-(6,7-dimethylquinazolin-4-yl)-1,4-diazepan-1-yl]-2-oxoethyl]carbamate;4-(1,4-diazepan-1-yl)-6,7-dimethylquinazoline;N-[2-[4-(6,7-dimethylquinazolin-4-yl)-1,4-diazepan-1-yl]-2-oxoethyl]methanesulfonamide;2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid;chloride;hydrochloride (PubChem CID 159618232) has the molecular formula C91H133Cl2N23O15S2 and a molecular weight of 1924.25 g/mol. Its IUPAC name is 2-amino-1-[4-(6,7-dimethylquinazolin-4-yl)-1,4-diazepan-1-yl]ethanone;tert-butyl N-[4-(dimethylamino)pyridin-1-ium-1-yl]sulfonylcarbamate;tert-butyl N-[2-[4-(6,7-dimethylquinazolin-4-yl)-1,4-diazepan-1-yl]-2-oxoethyl]carbamate;4-(1,4-diazepan-1-yl)-6,7-dimethylquinazoline;N-[2-[4-(6,7-dimethylquinazolin-4-yl)-1,4-diazepan-1-yl]-2-oxoethyl]methanesulfonamide;2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid;chloride;hydrochloride.

Molecular Properties

• Compound Name: 2-amino-1-[4-(6,7-dimethylquinazolin-4-yl)-1,4-diazepan-1-yl]ethanone;tert-butyl N-[4-(dimethylamino)pyridin-1-ium-1-yl]sulfonylcarbamate;tert-butyl N-[2-[4-(6,7-dimethylquinazolin-4-yl)-1,4-diazepan-1-yl]-2-oxoethyl]carbamate;4-(1,4-diazepan-1-yl)-6,7-dimethylquinazoline;N-[2-[4-(6,7-dimethylquinazolin-4-yl)-1,4-diazepan-1-yl]-2-oxoethyl]methanesulfonamide;2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid;chloride;hydrochloride
• PubChem CID: 159618232
• Molecular Formula: C91H133Cl2N23O15S2
• Molecular Weight: 1924.25 g/mol
• Exact Mass: 1921.92
• IUPAC Name: 2-amino-1-[4-(6,7-dimethylquinazolin-4-yl)-1,4-diazepan-1-yl]ethanone;tert-butyl N-[4-(dimethylamino)pyridin-1-ium-1-yl]sulfonylcarbamate;tert-butyl N-[2-[4-(6,7-dimethylquinazolin-4-yl)-1,4-diazepan-1-yl]-2-oxoethyl]carbamate;4-(1,4-diazepan-1-yl)-6,7-dimethylquinazoline;N-[2-[4-(6,7-dimethylquinazolin-4-yl)-1,4-diazepan-1-yl]-2-oxoethyl]methanesulfonamide;2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid;chloride;hydrochloride
• SMILES: CC(C)(C)OC(=O)NCC(=O)O.CN(C)c1cc[n+](S(=O)(=O)NC(=O)OC(C)(C)C)cc1.Cc1cc2ncnc(N3CCCN(C(=O)CN)CC3)c2cc1C.Cc1cc2ncnc(N3CCCN(C(=O)CNC(=O)OC(C)(C)C)CC3)c2cc1C.Cc1cc2ncnc(N3CCCN(C(=O)CNS(C)(=O)=O)CC3)c2cc1C.Cc1cc2ncnc(N3CCCNCC3)c2cc1C.Cl.[Cl-]
• InChI: InChI=1S/C22H31N5O3.C18H25N5O3S.C17H23N5O.C15H20N4.C12H19N3O4S.C7H13NO4.2ClH/c1-15-11-17-18(12-16(15)2)24-14-25-20(17)27-8-6-7-26(9-10-27)19(28)13-23-21(29)30-22(3,4)5;1-13-9-15-16(10-14(13)2)19-12-20-18(15)23-6-4-5-22(7-8-23)17(24)11-21-27(3,25)26;1-12-8-14-15(9-13(12)2)19-11-20-17(14)22-5-3-4-21(6-7-22)16(23)10-18;1-11-8-13-14(9-12(11)2)17-10-18-15(13)19-6-3-4-16-5-7-19;1-12(2,3)19-11(16)13-20(17,18)15-8-6-10(7-9-15)14(4)5;1-7(2,3)12-6(11)8-4-5(9)10;;/h11-12,14H,6-10,13H2,1-5H3,(H,23,29);9-10,12,21H,4-8,11H2,1-3H3;8-9,11H,3-7,10,18H2,1-2H3;8-10,16H,3-7H2,1-2H3;6-9H,1-5H3;4H2,1-3H3,(H,8,11)(H,9,10);2*1H
• InChIKey: STGOVSUJLMWBAM-UHFFFAOYSA-N
• XLogP: 5.61
• TPSA: 454.78 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 29
• Rotatable Bonds: 15
• Heavy Atoms: 133
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1924.25
LogP ≤ 5	5.61
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	29

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyl_het_A(9)', 'substructure': 'N/A'}, {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-amino-1-[4-(6,7-dimethylquinazolin-4-yl)-1,4-diazepan-1-yl]ethanone;tert-butyl N-[4-(dimethylamino)pyridin-1-ium-1-yl]sulfonylcarbamate;tert-butyl N-[2-[4-(6,7-dimethylquinazolin-4-yl)-1,4-diazepan-1-yl]-2-oxoethyl]carbamate;4-(1,4-diazepan-1-yl)-6,7-dimethylquinazoline;N-[2-[4-(6,7-dimethylquinazolin-4-yl)-1,4-diazepan-1-yl]-2-oxoethyl]methanesulfonamide;2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid;chloride;hydrochloride?

The IUPAC name of 2-amino-1-[4-(6,7-dimethylquinazolin-4-yl)-1,4-diazepan-1-yl]ethanone;tert-butyl N-[4-(dimethylamino)pyridin-1-ium-1-yl]sulfonylcarbamate;tert-butyl N-[2-[4-(6,7-dimethylquinazolin-4-yl)-1,4-diazepan-1-yl]-2-oxoethyl]carbamate;4-(1,4-diazepan-1-yl)-6,7-dimethylquinazoline;N-[2-[4-(6,7-dimethylquinazolin-4-yl)-1,4-diazepan-1-yl]-2-oxoethyl]methanesulfonamide;2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid;chloride;hydrochloride (CID 159618232) is 2-amino-1-[4-(6,7-dimethylquinazolin-4-yl)-1,4-diazepan-1-yl]ethanone;tert-butyl N-[4-(dimethylamino)pyridin-1-ium-1-yl]sulfonylcarbamate;tert-butyl N-[2-[4-(6,7-dimethylquinazolin-4-yl)-1,4-diazepan-1-yl]-2-oxoethyl]carbamate;4-(1,4-diazepan-1-yl)-6,7-dimethylquinazoline;N-[2-[4-(6,7-dimethylquinazolin-4-yl)-1,4-diazepan-1-yl]-2-oxoethyl]methanesulfonamide;2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid;chloride;hydrochloride.

What is the SMILES notation for 2-amino-1-[4-(6,7-dimethylquinazolin-4-yl)-1,4-diazepan-1-yl]ethanone;tert-butyl N-[4-(dimethylamino)pyridin-1-ium-1-yl]sulfonylcarbamate;tert-butyl N-[2-[4-(6,7-dimethylquinazolin-4-yl)-1,4-diazepan-1-yl]-2-oxoethyl]carbamate;4-(1,4-diazepan-1-yl)-6,7-dimethylquinazoline;N-[2-[4-(6,7-dimethylquinazolin-4-yl)-1,4-diazepan-1-yl]-2-oxoethyl]methanesulfonamide;2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid;chloride;hydrochloride?

The canonical SMILES for 2-amino-1-[4-(6,7-dimethylquinazolin-4-yl)-1,4-diazepan-1-yl]ethanone;tert-butyl N-[4-(dimethylamino)pyridin-1-ium-1-yl]sulfonylcarbamate;tert-butyl N-[2-[4-(6,7-dimethylquinazolin-4-yl)-1,4-diazepan-1-yl]-2-oxoethyl]carbamate;4-(1,4-diazepan-1-yl)-6,7-dimethylquinazoline;N-[2-[4-(6,7-dimethylquinazolin-4-yl)-1,4-diazepan-1-yl]-2-oxoethyl]methanesulfonamide;2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid;chloride;hydrochloride is CC(C)(C)OC(=O)NCC(=O)O.CN(C)c1cc[n+](S(=O)(=O)NC(=O)OC(C)(C)C)cc1.Cc1cc2ncnc(N3CCCN(C(=O)CN)CC3)c2cc1C.Cc1cc2ncnc(N3CCCN(C(=O)CNC(=O)OC(C)(C)C)CC3)c2cc1C.Cc1cc2ncnc(N3CCCN(C(=O)CNS(C)(=O)=O)CC3)c2cc1C.Cc1cc2ncnc(N3CCCNCC3)c2cc1C.Cl.[Cl-].

What is the InChIKey of 2-amino-1-[4-(6,7-dimethylquinazolin-4-yl)-1,4-diazepan-1-yl]ethanone;tert-butyl N-[4-(dimethylamino)pyridin-1-ium-1-yl]sulfonylcarbamate;tert-butyl N-[2-[4-(6,7-dimethylquinazolin-4-yl)-1,4-diazepan-1-yl]-2-oxoethyl]carbamate;4-(1,4-diazepan-1-yl)-6,7-dimethylquinazoline;N-[2-[4-(6,7-dimethylquinazolin-4-yl)-1,4-diazepan-1-yl]-2-oxoethyl]methanesulfonamide;2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid;chloride;hydrochloride?

The InChIKey is STGOVSUJLMWBAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31N5O3.C18H25N5O3S.C17H23N5O.C15H20N4.C12H19N3O4S.C7H13NO4.2ClH/c1-15-11-17-18(12-16(15)2)24-14-25-20(17)27-8-6-7-26(9-10-27)19(28)13-23-21(29)30-22(3,4)5;1-13-9-15-16(10-14(13)2)19-12-20-18(15)23-6-4-5-22(7-8-23)17(24)11-21-27(3,25)26;1-12-8-14-15(9-13(12)2)19-11-20-17(14)22-5-3-4-21(6-7-22)16(23)10-18;1-11-8-13-14(9-12(11)2)17-10-18-15(13)19-6-3-4-16-5-7-19;1-12(2,3)19-11(16)13-20(17,18)15-8-6-10(7-9-15)14(4)5;1-7(2,3)12-6(11)8-4-5(9)10;;/h11-12,14H,6-10,13H2,1-5H3,(H,23,29);9-10,12,21H,4-8,11H2,1-3H3;8-9,11H,3-7,10,18H2,1-2H3;8-10,16H,3-7H2,1-2H3;6-9H,1-5H3;4H2,1-3H3,(H,8,11)(H,9,10);2*1H.

What are the key properties of 2-amino-1-[4-(6,7-dimethylquinazolin-4-yl)-1,4-diazepan-1-yl]ethanone;tert-butyl N-[4-(dimethylamino)pyridin-1-ium-1-yl]sulfonylcarbamate;tert-butyl N-[2-[4-(6,7-dimethylquinazolin-4-yl)-1,4-diazepan-1-yl]-2-oxoethyl]carbamate;4-(1,4-diazepan-1-yl)-6,7-dimethylquinazoline;N-[2-[4-(6,7-dimethylquinazolin-4-yl)-1,4-diazepan-1-yl]-2-oxoethyl]methanesulfonamide;2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid;chloride;hydrochloride?

2-amino-1-[4-(6,7-dimethylquinazolin-4-yl)-1,4-diazepan-1-yl]ethanone;tert-butyl N-[4-(dimethylamino)pyridin-1-ium-1-yl]sulfonylcarbamate;tert-butyl N-[2-[4-(6,7-dimethylquinazolin-4-yl)-1,4-diazepan-1-yl]-2-oxoethyl]carbamate;4-(1,4-diazepan-1-yl)-6,7-dimethylquinazoline;N-[2-[4-(6,7-dimethylquinazolin-4-yl)-1,4-diazepan-1-yl]-2-oxoethyl]methanesulfonamide;2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid;chloride;hydrochloride has a molecular weight of 1924.25 g/mol, XLogP of 5.61, 15 rotatable bonds, 7 hydrogen bond donors, and 29 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-1-[4-(6,7-dimethylquinazolin-4-yl)-1,4-diazepan-1-yl]ethanone;tert-butyl N-[4-(dimethylamino)pyridin-1-ium-1-yl]sulfonylcarbamate;tert-butyl N-[2-[4-(6,7-dimethylquinazolin-4-yl)-1,4-diazepan-1-yl]-2-oxoethyl]carbamate;4-(1,4-diazepan-1-yl)-6,7-dimethylquinazoline;N-[2-[4-(6,7-dimethylquinazolin-4-yl)-1,4-diazepan-1-yl]-2-oxoethyl]methanesulfonamide;2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid;chloride;hydrochloride is sourced from PubChem (CID 159618232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).