tert-butyl 4-aminoazepane-1-carboxylate;tert-butyl 4-(benzylamino)azepane-1-carboxylate;tert-butyl N-[4-(dimethylamino)pyridin-1-ium-1-yl]sulfonylcarbamate;tert-butyl 4-(methanesulfonamido)azepane-1-carboxylate;tert-butyl 4-oxoazepane-1-carboxylate;4-chloro-6,7-dimethylquinazoline;4-chloro-6,7-dimethylquinoline-3-carbonitrile;3-cyano-6,7-dimethyl-4-[4-(sulfamoylamino)azepan-1-yl]quinoline;6,7-dimethyl-4-[4-(sulfamoylamino)azepan-1-yl]quinazoline;bis(4-(sulfamoylamino)azepane);chloride;dihydrochloride

C132H209Cl5N30O23S6 — CID 160582329

About tert-butyl 4-aminoazepane-1-carboxylate;tert-butyl 4-(benzylamino)azepane-1-carboxylate;tert-butyl N-[4-(dimethylamino)pyridin-1-ium-1-yl]sulfonylcarbamate;tert-butyl 4-(methanesulfonamido)azepane-1-carboxylate;tert-butyl 4-oxoazepane-1-carboxylate;4-chloro-6,7-dimethylquinazoline;4-chloro-6,7-dimethylquinoline-3-carbonitrile;3-cyano-6,7-dimethyl-4-[4-(sulfamoylamino)azepan-1-yl]quinoline;6,7-dimethyl-4-[4-(sulfamoylamino)azepan-1-yl]quinazoline;bis(4-(sulfamoylamino)azepane);chloride;dihydrochloride

tert-butyl 4-aminoazepane-1-carboxylate;tert-butyl 4-(benzylamino)azepane-1-carboxylate;tert-butyl N-[4-(dimethylamino)pyridin-1-ium-1-yl]sulfonylcarbamate;tert-butyl 4-(methanesulfonamido)azepane-1-carboxylate;tert-butyl 4-oxoazepane-1-carboxylate;4-chloro-6,7-dimethylquinazoline;4-chloro-6,7-dimethylquinoline-3-carbonitrile;3-cyano-6,7-dimethyl-4-[4-(sulfamoylamino)azepan-1-yl]quinoline;6,7-dimethyl-4-[4-(sulfamoylamino)azepan-1-yl]quinazoline;bis(4-(sulfamoylamino)azepane);chloride;dihydrochloride (PubChem CID 160582329) has the molecular formula C132H209Cl5N30O23S6 and a molecular weight of 2953.98 g/mol. Its IUPAC name is tert-butyl 4-aminoazepane-1-carboxylate;tert-butyl 4-(benzylamino)azepane-1-carboxylate;tert-butyl N-[4-(dimethylamino)pyridin-1-ium-1-yl]sulfonylcarbamate;tert-butyl 4-(methanesulfonamido)azepane-1-carboxylate;tert-butyl 4-oxoazepane-1-carboxylate;4-chloro-6,7-dimethylquinazoline;4-chloro-6,7-dimethylquinoline-3-carbonitrile;3-cyano-6,7-dimethyl-4-[4-(sulfamoylamino)azepan-1-yl]quinoline;6,7-dimethyl-4-[4-(sulfamoylamino)azepan-1-yl]quinazoline;bis(4-(sulfamoylamino)azepane);chloride;dihydrochloride.

Molecular Properties

• Compound Name: tert-butyl 4-aminoazepane-1-carboxylate;tert-butyl 4-(benzylamino)azepane-1-carboxylate;tert-butyl N-[4-(dimethylamino)pyridin-1-ium-1-yl]sulfonylcarbamate;tert-butyl 4-(methanesulfonamido)azepane-1-carboxylate;tert-butyl 4-oxoazepane-1-carboxylate;4-chloro-6,7-dimethylquinazoline;4-chloro-6,7-dimethylquinoline-3-carbonitrile;3-cyano-6,7-dimethyl-4-[4-(sulfamoylamino)azepan-1-yl]quinoline;6,7-dimethyl-4-[4-(sulfamoylamino)azepan-1-yl]quinazoline;bis(4-(sulfamoylamino)azepane);chloride;dihydrochloride
• PubChem CID: 160582329
• Molecular Formula: C132H209Cl5N30O23S6
• Molecular Weight: 2953.98 g/mol
• Exact Mass: 2949.29
• IUPAC Name: tert-butyl 4-aminoazepane-1-carboxylate;tert-butyl 4-(benzylamino)azepane-1-carboxylate;tert-butyl N-[4-(dimethylamino)pyridin-1-ium-1-yl]sulfonylcarbamate;tert-butyl 4-(methanesulfonamido)azepane-1-carboxylate;tert-butyl 4-oxoazepane-1-carboxylate;4-chloro-6,7-dimethylquinazoline;4-chloro-6,7-dimethylquinoline-3-carbonitrile;3-cyano-6,7-dimethyl-4-[4-(sulfamoylamino)azepan-1-yl]quinoline;6,7-dimethyl-4-[4-(sulfamoylamino)azepan-1-yl]quinazoline;bis(4-(sulfamoylamino)azepane);chloride;dihydrochloride
• SMILES: CC(C)(C)OC(=O)N1CCCC(=O)CC1.CC(C)(C)OC(=O)N1CCCC(N)CC1.CC(C)(C)OC(=O)N1CCCC(NCc2ccccc2)CC1.CC(C)(C)OC(=O)N1CCCC(NS(C)(=O)=O)CC1.CN(C)c1cc[n+](S(=O)(=O)NC(=O)OC(C)(C)C)cc1.Cc1cc2ncc(C#N)c(Cl)c2cc1C.Cc1cc2ncc(C#N)c(N3CCCC(NS(N)(=O)=O)CC3)c2cc1C.Cc1cc2ncnc(Cl)c2cc1C.Cc1cc2ncnc(N3CCCC(NS(N)(=O)=O)CC3)c2cc1C.Cl.Cl.NS(=O)(=O)NC1CCCNCC1.NS(=O)(=O)NC1CCCNCC1.[Cl-]
• InChI: InChI=1S/C18H23N5O2S.C18H28N2O2.C16H23N5O2S.C12H9ClN2.C12H19N3O4S.C12H24N2O4S.C11H22N2O2.C11H19NO3.C10H9ClN2.2C6H15N3O2S.3ClH/c1-12-8-16-17(9-13(12)2)21-11-14(10-19)18(16)23-6-3-4-15(5-7-23)22-26(20,24)25;1-18(2,3)22-17(21)20-12-7-10-16(11-13-20)19-14-15-8-5-4-6-9-15;1-11-8-14-15(9-12(11)2)18-10-19-16(14)21-6-3-4-13(5-7-21)20-24(17,22)23;1-7-3-10-11(4-8(7)2)15-6-9(5-14)12(10)13;1-12(2,3)19-11(16)13-20(17,18)15-8-6-10(7-9-15)14(4)5;1-12(2,3)18-11(15)14-8-5-6-10(7-9-14)13-19(4,16)17;1-11(2,3)15-10(14)13-7-4-5-9(12)6-8-13;1-11(2,3)15-10(14)12-7-4-5-9(13)6-8-12;1-6-3-8-9(4-7(6)2)12-5-13-10(8)11;2*7-12(10,11)9-6-2-1-4-8-5-3-6;;;/h8-9,11,15,22H,3-7H2,1-2H3,(H2,20,24,25);4-6,8-9,16,19H,7,10-14H2,1-3H3;8-10,13,20H,3-7H2,1-2H3,(H2,17,22,23);3-4,6H,1-2H3;6-9H,1-5H3;10,13H,5-9H2,1-4H3;9H,4-8,12H2,1-3H3;4-8H2,1-3H3;3-5H,1-2H3;2*6,8-9H,1-5H2,(H2,7,10,11);3*1H
• InChIKey: MWZWAQHJFUSTDG-UHFFFAOYSA-N
• XLogP: 14.50
• TPSA: 743.26 Ų
• H-Bond Donors: 14
• H-Bond Acceptors: 38
• Rotatable Bonds: 18
• Heavy Atoms: 196
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2953.98
LogP ≤ 5	14.50
H-Bond Donors ≤ 5	14
H-Bond Acceptors ≤ 10	38

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 tert-butyl 4-aminoazepane-1-carboxylate;tert-butyl 4-(benzylamino)azepane-1-carboxylate;tert-butyl N-[4-(dimethylamino)pyridin-1-ium-1-yl]sulfonylcarbamate;tert-butyl 4-(methanesulfonamido)azepane-1-carboxylate;tert-butyl 4-oxoazepane-1-carboxylate;4-chloro-6,7-dimethylquinazoline;4-chloro-6,7-dimethylquinoline-3-carbonitrile;3-cyano-6,7-dimethyl-4-[4-(sulfamoylamino)azepan-1-yl]quinoline;6,7-dimethyl-4-[4-(sulfamoylamino)azepan-1-yl]quinazoline;bis(4-(sulfamoylamino)azepane);chloride;dihydrochloride?

The IUPAC name of tert-butyl 4-aminoazepane-1-carboxylate;tert-butyl 4-(benzylamino)azepane-1-carboxylate;tert-butyl N-[4-(dimethylamino)pyridin-1-ium-1-yl]sulfonylcarbamate;tert-butyl 4-(methanesulfonamido)azepane-1-carboxylate;tert-butyl 4-oxoazepane-1-carboxylate;4-chloro-6,7-dimethylquinazoline;4-chloro-6,7-dimethylquinoline-3-carbonitrile;3-cyano-6,7-dimethyl-4-[4-(sulfamoylamino)azepan-1-yl]quinoline;6,7-dimethyl-4-[4-(sulfamoylamino)azepan-1-yl]quinazoline;bis(4-(sulfamoylamino)azepane);chloride;dihydrochloride (CID 160582329) is tert-butyl 4-aminoazepane-1-carboxylate;tert-butyl 4-(benzylamino)azepane-1-carboxylate;tert-butyl N-[4-(dimethylamino)pyridin-1-ium-1-yl]sulfonylcarbamate;tert-butyl 4-(methanesulfonamido)azepane-1-carboxylate;tert-butyl 4-oxoazepane-1-carboxylate;4-chloro-6,7-dimethylquinazoline;4-chloro-6,7-dimethylquinoline-3-carbonitrile;3-cyano-6,7-dimethyl-4-[4-(sulfamoylamino)azepan-1-yl]quinoline;6,7-dimethyl-4-[4-(sulfamoylamino)azepan-1-yl]quinazoline;bis(4-(sulfamoylamino)azepane);chloride;dihydrochloride.

What is the SMILES notation for tert-butyl 4-aminoazepane-1-carboxylate;tert-butyl 4-(benzylamino)azepane-1-carboxylate;tert-butyl N-[4-(dimethylamino)pyridin-1-ium-1-yl]sulfonylcarbamate;tert-butyl 4-(methanesulfonamido)azepane-1-carboxylate;tert-butyl 4-oxoazepane-1-carboxylate;4-chloro-6,7-dimethylquinazoline;4-chloro-6,7-dimethylquinoline-3-carbonitrile;3-cyano-6,7-dimethyl-4-[4-(sulfamoylamino)azepan-1-yl]quinoline;6,7-dimethyl-4-[4-(sulfamoylamino)azepan-1-yl]quinazoline;bis(4-(sulfamoylamino)azepane);chloride;dihydrochloride?

The canonical SMILES for tert-butyl 4-aminoazepane-1-carboxylate;tert-butyl 4-(benzylamino)azepane-1-carboxylate;tert-butyl N-[4-(dimethylamino)pyridin-1-ium-1-yl]sulfonylcarbamate;tert-butyl 4-(methanesulfonamido)azepane-1-carboxylate;tert-butyl 4-oxoazepane-1-carboxylate;4-chloro-6,7-dimethylquinazoline;4-chloro-6,7-dimethylquinoline-3-carbonitrile;3-cyano-6,7-dimethyl-4-[4-(sulfamoylamino)azepan-1-yl]quinoline;6,7-dimethyl-4-[4-(sulfamoylamino)azepan-1-yl]quinazoline;bis(4-(sulfamoylamino)azepane);chloride;dihydrochloride is CC(C)(C)OC(=O)N1CCCC(=O)CC1.CC(C)(C)OC(=O)N1CCCC(N)CC1.CC(C)(C)OC(=O)N1CCCC(NCc2ccccc2)CC1.CC(C)(C)OC(=O)N1CCCC(NS(C)(=O)=O)CC1.CN(C)c1cc[n+](S(=O)(=O)NC(=O)OC(C)(C)C)cc1.Cc1cc2ncc(C#N)c(Cl)c2cc1C.Cc1cc2ncc(C#N)c(N3CCCC(NS(N)(=O)=O)CC3)c2cc1C.Cc1cc2ncnc(Cl)c2cc1C.Cc1cc2ncnc(N3CCCC(NS(N)(=O)=O)CC3)c2cc1C.Cl.Cl.NS(=O)(=O)NC1CCCNCC1.NS(=O)(=O)NC1CCCNCC1.[Cl-].

What is the InChIKey of tert-butyl 4-aminoazepane-1-carboxylate;tert-butyl 4-(benzylamino)azepane-1-carboxylate;tert-butyl N-[4-(dimethylamino)pyridin-1-ium-1-yl]sulfonylcarbamate;tert-butyl 4-(methanesulfonamido)azepane-1-carboxylate;tert-butyl 4-oxoazepane-1-carboxylate;4-chloro-6,7-dimethylquinazoline;4-chloro-6,7-dimethylquinoline-3-carbonitrile;3-cyano-6,7-dimethyl-4-[4-(sulfamoylamino)azepan-1-yl]quinoline;6,7-dimethyl-4-[4-(sulfamoylamino)azepan-1-yl]quinazoline;bis(4-(sulfamoylamino)azepane);chloride;dihydrochloride?

The InChIKey is MWZWAQHJFUSTDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N5O2S.C18H28N2O2.C16H23N5O2S.C12H9ClN2.C12H19N3O4S.C12H24N2O4S.C11H22N2O2.C11H19NO3.C10H9ClN2.2C6H15N3O2S.3ClH/c1-12-8-16-17(9-13(12)2)21-11-14(10-19)18(16)23-6-3-4-15(5-7-23)22-26(20,24)25;1-18(2,3)22-17(21)20-12-7-10-16(11-13-20)19-14-15-8-5-4-6-9-15;1-11-8-14-15(9-12(11)2)18-10-19-16(14)21-6-3-4-13(5-7-21)20-24(17,22)23;1-7-3-10-11(4-8(7)2)15-6-9(5-14)12(10)13;1-12(2,3)19-11(16)13-20(17,18)15-8-6-10(7-9-15)14(4)5;1-12(2,3)18-11(15)14-8-5-6-10(7-9-14)13-19(4,16)17;1-11(2,3)15-10(14)13-7-4-5-9(12)6-8-13;1-11(2,3)15-10(14)12-7-4-5-9(13)6-8-12;1-6-3-8-9(4-7(6)2)12-5-13-10(8)11;2*7-12(10,11)9-6-2-1-4-8-5-3-6;;;/h8-9,11,15,22H,3-7H2,1-2H3,(H2,20,24,25);4-6,8-9,16,19H,7,10-14H2,1-3H3;8-10,13,20H,3-7H2,1-2H3,(H2,17,22,23);3-4,6H,1-2H3;6-9H,1-5H3;10,13H,5-9H2,1-4H3;9H,4-8,12H2,1-3H3;4-8H2,1-3H3;3-5H,1-2H3;2*6,8-9H,1-5H2,(H2,7,10,11);3*1H.

What are the key properties of tert-butyl 4-aminoazepane-1-carboxylate;tert-butyl 4-(benzylamino)azepane-1-carboxylate;tert-butyl N-[4-(dimethylamino)pyridin-1-ium-1-yl]sulfonylcarbamate;tert-butyl 4-(methanesulfonamido)azepane-1-carboxylate;tert-butyl 4-oxoazepane-1-carboxylate;4-chloro-6,7-dimethylquinazoline;4-chloro-6,7-dimethylquinoline-3-carbonitrile;3-cyano-6,7-dimethyl-4-[4-(sulfamoylamino)azepan-1-yl]quinoline;6,7-dimethyl-4-[4-(sulfamoylamino)azepan-1-yl]quinazoline;bis(4-(sulfamoylamino)azepane);chloride;dihydrochloride?

tert-butyl 4-aminoazepane-1-carboxylate;tert-butyl 4-(benzylamino)azepane-1-carboxylate;tert-butyl N-[4-(dimethylamino)pyridin-1-ium-1-yl]sulfonylcarbamate;tert-butyl 4-(methanesulfonamido)azepane-1-carboxylate;tert-butyl 4-oxoazepane-1-carboxylate;4-chloro-6,7-dimethylquinazoline;4-chloro-6,7-dimethylquinoline-3-carbonitrile;3-cyano-6,7-dimethyl-4-[4-(sulfamoylamino)azepan-1-yl]quinoline;6,7-dimethyl-4-[4-(sulfamoylamino)azepan-1-yl]quinazoline;bis(4-(sulfamoylamino)azepane);chloride;dihydrochloride has a molecular weight of 2953.98 g/mol, XLogP of 14.50, 18 rotatable bonds, 14 hydrogen bond donors, and 38 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-aminoazepane-1-carboxylate;tert-butyl 4-(benzylamino)azepane-1-carboxylate;tert-butyl N-[4-(dimethylamino)pyridin-1-ium-1-yl]sulfonylcarbamate;tert-butyl 4-(methanesulfonamido)azepane-1-carboxylate;tert-butyl 4-oxoazepane-1-carboxylate;4-chloro-6,7-dimethylquinazoline;4-chloro-6,7-dimethylquinoline-3-carbonitrile;3-cyano-6,7-dimethyl-4-[4-(sulfamoylamino)azepan-1-yl]quinoline;6,7-dimethyl-4-[4-(sulfamoylamino)azepan-1-yl]quinazoline;bis(4-(sulfamoylamino)azepane);chloride;dihydrochloride is sourced from PubChem (CID 160582329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).