tert-butyl 1,4-diazepane-1-carboxylate;tert-butyl N-[4-(dimethylamino)pyridin-1-ium-1-yl]sulfonylcarbamate;tert-butyl 4-(6,7-dimethylquinazolin-4-yl)-1,4-diazepane-1-carboxylate;tert-butyl N-[[4-(6,7-dimethylquinazolin-4-yl)-1,4-diazepan-1-yl]sulfonyl]carbamate;4-chloro-6,7-dimethylquinazoline;4-(1,4-diazepan-1-yl)-6,7-dimethylquinazoline;chloride

C87H126Cl2N20O12S2 — CID 162040592

About tert-butyl 1,4-diazepane-1-carboxylate;tert-butyl N-[4-(dimethylamino)pyridin-1-ium-1-yl]sulfonylcarbamate;tert-butyl 4-(6,7-dimethylquinazolin-4-yl)-1,4-diazepane-1-carboxylate;tert-butyl N-[[4-(6,7-dimethylquinazolin-4-yl)-1,4-diazepan-1-yl]sulfonyl]carbamate;4-chloro-6,7-dimethylquinazoline;4-(1,4-diazepan-1-yl)-6,7-dimethylquinazoline;chloride

tert-butyl 1,4-diazepane-1-carboxylate;tert-butyl N-[4-(dimethylamino)pyridin-1-ium-1-yl]sulfonylcarbamate;tert-butyl 4-(6,7-dimethylquinazolin-4-yl)-1,4-diazepane-1-carboxylate;tert-butyl N-[[4-(6,7-dimethylquinazolin-4-yl)-1,4-diazepan-1-yl]sulfonyl]carbamate;4-chloro-6,7-dimethylquinazoline;4-(1,4-diazepan-1-yl)-6,7-dimethylquinazoline;chloride (PubChem CID 162040592) has the molecular formula C87H126Cl2N20O12S2 and a molecular weight of 1779.13 g/mol. Its IUPAC name is tert-butyl 1,4-diazepane-1-carboxylate;tert-butyl N-[4-(dimethylamino)pyridin-1-ium-1-yl]sulfonylcarbamate;tert-butyl 4-(6,7-dimethylquinazolin-4-yl)-1,4-diazepane-1-carboxylate;tert-butyl N-[[4-(6,7-dimethylquinazolin-4-yl)-1,4-diazepan-1-yl]sulfonyl]carbamate;4-chloro-6,7-dimethylquinazoline;4-(1,4-diazepan-1-yl)-6,7-dimethylquinazoline;chloride.

Molecular Properties

• Compound Name: tert-butyl 1,4-diazepane-1-carboxylate;tert-butyl N-[4-(dimethylamino)pyridin-1-ium-1-yl]sulfonylcarbamate;tert-butyl 4-(6,7-dimethylquinazolin-4-yl)-1,4-diazepane-1-carboxylate;tert-butyl N-[[4-(6,7-dimethylquinazolin-4-yl)-1,4-diazepan-1-yl]sulfonyl]carbamate;4-chloro-6,7-dimethylquinazoline;4-(1,4-diazepan-1-yl)-6,7-dimethylquinazoline;chloride
• PubChem CID: 162040592
• Molecular Formula: C87H126Cl2N20O12S2
• Molecular Weight: 1779.13 g/mol
• Exact Mass: 1776.87
• IUPAC Name: tert-butyl 1,4-diazepane-1-carboxylate;tert-butyl N-[4-(dimethylamino)pyridin-1-ium-1-yl]sulfonylcarbamate;tert-butyl 4-(6,7-dimethylquinazolin-4-yl)-1,4-diazepane-1-carboxylate;tert-butyl N-[[4-(6,7-dimethylquinazolin-4-yl)-1,4-diazepan-1-yl]sulfonyl]carbamate;4-chloro-6,7-dimethylquinazoline;4-(1,4-diazepan-1-yl)-6,7-dimethylquinazoline;chloride
• SMILES: CC(C)(C)OC(=O)N1CCCNCC1.CN(C)c1cc[n+](S(=O)(=O)NC(=O)OC(C)(C)C)cc1.Cc1cc2ncnc(Cl)c2cc1C.Cc1cc2ncnc(N3CCCN(C(=O)OC(C)(C)C)CC3)c2cc1C.Cc1cc2ncnc(N3CCCN(S(=O)(=O)NC(=O)OC(C)(C)C)CC3)c2cc1C.Cc1cc2ncnc(N3CCCNCC3)c2cc1C.[Cl-]
• InChI: InChI=1S/C20H29N5O4S.C20H28N4O2.C15H20N4.C12H19N3O4S.C10H9ClN2.C10H20N2O2.ClH/c1-14-11-16-17(12-15(14)2)21-13-22-18(16)24-7-6-8-25(10-9-24)30(27,28)23-19(26)29-20(3,4)5;1-14-11-16-17(12-15(14)2)21-13-22-18(16)23-7-6-8-24(10-9-23)19(25)26-20(3,4)5;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;1-6-3-8-9(4-7(6)2)12-5-13-10(8)11;1-10(2,3)14-9(13)12-7-4-5-11-6-8-12;/h11-13H,6-10H2,1-5H3,(H,23,26);11-13H,6-10H2,1-5H3;8-10,16H,3-7H2,1-2H3;6-9H,1-5H3;3-5H,1-2H3;11H,4-8H2,1-3H3;1H
• InChIKey: DHZHAQXLSGKTRJ-UHFFFAOYSA-N
• XLogP: 10.05
• TPSA: 351.28 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 26
• Rotatable Bonds: 8
• Heavy Atoms: 123
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1779.13
LogP ≤ 5	10.05
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	26

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 1,4-diazepane-1-carboxylate;tert-butyl N-[4-(dimethylamino)pyridin-1-ium-1-yl]sulfonylcarbamate;tert-butyl 4-(6,7-dimethylquinazolin-4-yl)-1,4-diazepane-1-carboxylate;tert-butyl N-[[4-(6,7-dimethylquinazolin-4-yl)-1,4-diazepan-1-yl]sulfonyl]carbamate;4-chloro-6,7-dimethylquinazoline;4-(1,4-diazepan-1-yl)-6,7-dimethylquinazoline;chloride?

The IUPAC name of tert-butyl 1,4-diazepane-1-carboxylate;tert-butyl N-[4-(dimethylamino)pyridin-1-ium-1-yl]sulfonylcarbamate;tert-butyl 4-(6,7-dimethylquinazolin-4-yl)-1,4-diazepane-1-carboxylate;tert-butyl N-[[4-(6,7-dimethylquinazolin-4-yl)-1,4-diazepan-1-yl]sulfonyl]carbamate;4-chloro-6,7-dimethylquinazoline;4-(1,4-diazepan-1-yl)-6,7-dimethylquinazoline;chloride (CID 162040592) is tert-butyl 1,4-diazepane-1-carboxylate;tert-butyl N-[4-(dimethylamino)pyridin-1-ium-1-yl]sulfonylcarbamate;tert-butyl 4-(6,7-dimethylquinazolin-4-yl)-1,4-diazepane-1-carboxylate;tert-butyl N-[[4-(6,7-dimethylquinazolin-4-yl)-1,4-diazepan-1-yl]sulfonyl]carbamate;4-chloro-6,7-dimethylquinazoline;4-(1,4-diazepan-1-yl)-6,7-dimethylquinazoline;chloride.

What is the SMILES notation for tert-butyl 1,4-diazepane-1-carboxylate;tert-butyl N-[4-(dimethylamino)pyridin-1-ium-1-yl]sulfonylcarbamate;tert-butyl 4-(6,7-dimethylquinazolin-4-yl)-1,4-diazepane-1-carboxylate;tert-butyl N-[[4-(6,7-dimethylquinazolin-4-yl)-1,4-diazepan-1-yl]sulfonyl]carbamate;4-chloro-6,7-dimethylquinazoline;4-(1,4-diazepan-1-yl)-6,7-dimethylquinazoline;chloride?

The canonical SMILES for tert-butyl 1,4-diazepane-1-carboxylate;tert-butyl N-[4-(dimethylamino)pyridin-1-ium-1-yl]sulfonylcarbamate;tert-butyl 4-(6,7-dimethylquinazolin-4-yl)-1,4-diazepane-1-carboxylate;tert-butyl N-[[4-(6,7-dimethylquinazolin-4-yl)-1,4-diazepan-1-yl]sulfonyl]carbamate;4-chloro-6,7-dimethylquinazoline;4-(1,4-diazepan-1-yl)-6,7-dimethylquinazoline;chloride is CC(C)(C)OC(=O)N1CCCNCC1.CN(C)c1cc[n+](S(=O)(=O)NC(=O)OC(C)(C)C)cc1.Cc1cc2ncnc(Cl)c2cc1C.Cc1cc2ncnc(N3CCCN(C(=O)OC(C)(C)C)CC3)c2cc1C.Cc1cc2ncnc(N3CCCN(S(=O)(=O)NC(=O)OC(C)(C)C)CC3)c2cc1C.Cc1cc2ncnc(N3CCCNCC3)c2cc1C.[Cl-].

What is the InChIKey of tert-butyl 1,4-diazepane-1-carboxylate;tert-butyl N-[4-(dimethylamino)pyridin-1-ium-1-yl]sulfonylcarbamate;tert-butyl 4-(6,7-dimethylquinazolin-4-yl)-1,4-diazepane-1-carboxylate;tert-butyl N-[[4-(6,7-dimethylquinazolin-4-yl)-1,4-diazepan-1-yl]sulfonyl]carbamate;4-chloro-6,7-dimethylquinazoline;4-(1,4-diazepan-1-yl)-6,7-dimethylquinazoline;chloride?

The InChIKey is DHZHAQXLSGKTRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29N5O4S.C20H28N4O2.C15H20N4.C12H19N3O4S.C10H9ClN2.C10H20N2O2.ClH/c1-14-11-16-17(12-15(14)2)21-13-22-18(16)24-7-6-8-25(10-9-24)30(27,28)23-19(26)29-20(3,4)5;1-14-11-16-17(12-15(14)2)21-13-22-18(16)23-7-6-8-24(10-9-23)19(25)26-20(3,4)5;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;1-6-3-8-9(4-7(6)2)12-5-13-10(8)11;1-10(2,3)14-9(13)12-7-4-5-11-6-8-12;/h11-13H,6-10H2,1-5H3,(H,23,26);11-13H,6-10H2,1-5H3;8-10,16H,3-7H2,1-2H3;6-9H,1-5H3;3-5H,1-2H3;11H,4-8H2,1-3H3;1H.

What are the key properties of tert-butyl 1,4-diazepane-1-carboxylate;tert-butyl N-[4-(dimethylamino)pyridin-1-ium-1-yl]sulfonylcarbamate;tert-butyl 4-(6,7-dimethylquinazolin-4-yl)-1,4-diazepane-1-carboxylate;tert-butyl N-[[4-(6,7-dimethylquinazolin-4-yl)-1,4-diazepan-1-yl]sulfonyl]carbamate;4-chloro-6,7-dimethylquinazoline;4-(1,4-diazepan-1-yl)-6,7-dimethylquinazoline;chloride?

tert-butyl 1,4-diazepane-1-carboxylate;tert-butyl N-[4-(dimethylamino)pyridin-1-ium-1-yl]sulfonylcarbamate;tert-butyl 4-(6,7-dimethylquinazolin-4-yl)-1,4-diazepane-1-carboxylate;tert-butyl N-[[4-(6,7-dimethylquinazolin-4-yl)-1,4-diazepan-1-yl]sulfonyl]carbamate;4-chloro-6,7-dimethylquinazoline;4-(1,4-diazepan-1-yl)-6,7-dimethylquinazoline;chloride has a molecular weight of 1779.13 g/mol, XLogP of 10.05, 8 rotatable bonds, 4 hydrogen bond donors, and 26 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 1,4-diazepane-1-carboxylate;tert-butyl N-[4-(dimethylamino)pyridin-1-ium-1-yl]sulfonylcarbamate;tert-butyl 4-(6,7-dimethylquinazolin-4-yl)-1,4-diazepane-1-carboxylate;tert-butyl N-[[4-(6,7-dimethylquinazolin-4-yl)-1,4-diazepan-1-yl]sulfonyl]carbamate;4-chloro-6,7-dimethylquinazoline;4-(1,4-diazepan-1-yl)-6,7-dimethylquinazoline;chloride is sourced from PubChem (CID 162040592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).