4-[4-(2-aminoacetyl)-1,4-diazepan-1-yl]-6,7-dimethylquinoline-3-carbonitrile;tert-butyl N-[4-(dimethylamino)pyridin-1-ium-1-yl]sulfonylcarbamate;4-(1,4-diazepan-1-yl)-6,7-dimethylquinoline-3-carbonitrile;6,7-dimethyl-4-(4-propanoyl-1,4-diazepan-1-yl)quinoline-3-carbonitrile;2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid;chloride;dihydrochloride

C75H102Cl3N17O10S — CID 159125460

About 4-[4-(2-aminoacetyl)-1,4-diazepan-1-yl]-6,7-dimethylquinoline-3-carbonitrile;tert-butyl N-[4-(dimethylamino)pyridin-1-ium-1-yl]sulfonylcarbamate;4-(1,4-diazepan-1-yl)-6,7-dimethylquinoline-3-carbonitrile;6,7-dimethyl-4-(4-propanoyl-1,4-diazepan-1-yl)quinoline-3-carbonitrile;2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid;chloride;dihydrochloride

4-[4-(2-aminoacetyl)-1,4-diazepan-1-yl]-6,7-dimethylquinoline-3-carbonitrile;tert-butyl N-[4-(dimethylamino)pyridin-1-ium-1-yl]sulfonylcarbamate;4-(1,4-diazepan-1-yl)-6,7-dimethylquinoline-3-carbonitrile;6,7-dimethyl-4-(4-propanoyl-1,4-diazepan-1-yl)quinoline-3-carbonitrile;2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid;chloride;dihydrochloride (PubChem CID 159125460) has the molecular formula C75H102Cl3N17O10S and a molecular weight of 1540.18 g/mol. Its IUPAC name is 4-[4-(2-aminoacetyl)-1,4-diazepan-1-yl]-6,7-dimethylquinoline-3-carbonitrile;tert-butyl N-[4-(dimethylamino)pyridin-1-ium-1-yl]sulfonylcarbamate;4-(1,4-diazepan-1-yl)-6,7-dimethylquinoline-3-carbonitrile;6,7-dimethyl-4-(4-propanoyl-1,4-diazepan-1-yl)quinoline-3-carbonitrile;2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid;chloride;dihydrochloride.

Molecular Properties

• Compound Name: 4-[4-(2-aminoacetyl)-1,4-diazepan-1-yl]-6,7-dimethylquinoline-3-carbonitrile;tert-butyl N-[4-(dimethylamino)pyridin-1-ium-1-yl]sulfonylcarbamate;4-(1,4-diazepan-1-yl)-6,7-dimethylquinoline-3-carbonitrile;6,7-dimethyl-4-(4-propanoyl-1,4-diazepan-1-yl)quinoline-3-carbonitrile;2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid;chloride;dihydrochloride
• PubChem CID: 159125460
• Molecular Formula: C75H102Cl3N17O10S
• Molecular Weight: 1540.18 g/mol
• Exact Mass: 1537.68
• IUPAC Name: 4-[4-(2-aminoacetyl)-1,4-diazepan-1-yl]-6,7-dimethylquinoline-3-carbonitrile;tert-butyl N-[4-(dimethylamino)pyridin-1-ium-1-yl]sulfonylcarbamate;4-(1,4-diazepan-1-yl)-6,7-dimethylquinoline-3-carbonitrile;6,7-dimethyl-4-(4-propanoyl-1,4-diazepan-1-yl)quinoline-3-carbonitrile;2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid;chloride;dihydrochloride
• SMILES: CC(C)(C)OC(=O)NCC(=O)O.CCC(=O)N1CCCN(c2c(C#N)cnc3cc(C)c(C)cc23)CC1.CN(C)c1cc[n+](S(=O)(=O)NC(=O)OC(C)(C)C)cc1.Cc1cc2ncc(C#N)c(N3CCCN(C(=O)CN)CC3)c2cc1C.Cc1cc2ncc(C#N)c(N3CCCNCC3)c2cc1C.Cl.Cl.[Cl-]
• InChI: InChI=1S/C20H24N4O.C19H23N5O.C17H20N4.C12H19N3O4S.C7H13NO4.3ClH/c1-4-19(25)23-6-5-7-24(9-8-23)20-16(12-21)13-22-18-11-15(3)14(2)10-17(18)20;1-13-8-16-17(9-14(13)2)22-12-15(10-20)19(16)24-5-3-4-23(6-7-24)18(25)11-21;1-12-8-15-16(9-13(12)2)20-11-14(10-18)17(15)21-6-3-4-19-5-7-21;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;;;/h10-11,13H,4-9H2,1-3H3;8-9,12H,3-7,11,21H2,1-2H3;8-9,11,19H,3-7H2,1-2H3;6-9H,1-5H3;4H2,1-3H3,(H,8,11)(H,9,10);3*1H
• InChIKey: FOODYTCOWILNDT-UHFFFAOYSA-N
• XLogP: 6.52
• TPSA: 353.65 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 21
• Rotatable Bonds: 10
• Heavy Atoms: 106
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1540.18
LogP ≤ 5	6.52
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	21

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[4-(2-aminoacetyl)-1,4-diazepan-1-yl]-6,7-dimethylquinoline-3-carbonitrile;tert-butyl N-[4-(dimethylamino)pyridin-1-ium-1-yl]sulfonylcarbamate;4-(1,4-diazepan-1-yl)-6,7-dimethylquinoline-3-carbonitrile;6,7-dimethyl-4-(4-propanoyl-1,4-diazepan-1-yl)quinoline-3-carbonitrile;2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid;chloride;dihydrochloride?

The IUPAC name of 4-[4-(2-aminoacetyl)-1,4-diazepan-1-yl]-6,7-dimethylquinoline-3-carbonitrile;tert-butyl N-[4-(dimethylamino)pyridin-1-ium-1-yl]sulfonylcarbamate;4-(1,4-diazepan-1-yl)-6,7-dimethylquinoline-3-carbonitrile;6,7-dimethyl-4-(4-propanoyl-1,4-diazepan-1-yl)quinoline-3-carbonitrile;2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid;chloride;dihydrochloride (CID 159125460) is 4-[4-(2-aminoacetyl)-1,4-diazepan-1-yl]-6,7-dimethylquinoline-3-carbonitrile;tert-butyl N-[4-(dimethylamino)pyridin-1-ium-1-yl]sulfonylcarbamate;4-(1,4-diazepan-1-yl)-6,7-dimethylquinoline-3-carbonitrile;6,7-dimethyl-4-(4-propanoyl-1,4-diazepan-1-yl)quinoline-3-carbonitrile;2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid;chloride;dihydrochloride.

What is the SMILES notation for 4-[4-(2-aminoacetyl)-1,4-diazepan-1-yl]-6,7-dimethylquinoline-3-carbonitrile;tert-butyl N-[4-(dimethylamino)pyridin-1-ium-1-yl]sulfonylcarbamate;4-(1,4-diazepan-1-yl)-6,7-dimethylquinoline-3-carbonitrile;6,7-dimethyl-4-(4-propanoyl-1,4-diazepan-1-yl)quinoline-3-carbonitrile;2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid;chloride;dihydrochloride?

The canonical SMILES for 4-[4-(2-aminoacetyl)-1,4-diazepan-1-yl]-6,7-dimethylquinoline-3-carbonitrile;tert-butyl N-[4-(dimethylamino)pyridin-1-ium-1-yl]sulfonylcarbamate;4-(1,4-diazepan-1-yl)-6,7-dimethylquinoline-3-carbonitrile;6,7-dimethyl-4-(4-propanoyl-1,4-diazepan-1-yl)quinoline-3-carbonitrile;2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid;chloride;dihydrochloride is CC(C)(C)OC(=O)NCC(=O)O.CCC(=O)N1CCCN(c2c(C#N)cnc3cc(C)c(C)cc23)CC1.CN(C)c1cc[n+](S(=O)(=O)NC(=O)OC(C)(C)C)cc1.Cc1cc2ncc(C#N)c(N3CCCN(C(=O)CN)CC3)c2cc1C.Cc1cc2ncc(C#N)c(N3CCCNCC3)c2cc1C.Cl.Cl.[Cl-].

What is the InChIKey of 4-[4-(2-aminoacetyl)-1,4-diazepan-1-yl]-6,7-dimethylquinoline-3-carbonitrile;tert-butyl N-[4-(dimethylamino)pyridin-1-ium-1-yl]sulfonylcarbamate;4-(1,4-diazepan-1-yl)-6,7-dimethylquinoline-3-carbonitrile;6,7-dimethyl-4-(4-propanoyl-1,4-diazepan-1-yl)quinoline-3-carbonitrile;2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid;chloride;dihydrochloride?

The InChIKey is FOODYTCOWILNDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N4O.C19H23N5O.C17H20N4.C12H19N3O4S.C7H13NO4.3ClH/c1-4-19(25)23-6-5-7-24(9-8-23)20-16(12-21)13-22-18-11-15(3)14(2)10-17(18)20;1-13-8-16-17(9-14(13)2)22-12-15(10-20)19(16)24-5-3-4-23(6-7-24)18(25)11-21;1-12-8-15-16(9-13(12)2)20-11-14(10-18)17(15)21-6-3-4-19-5-7-21;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;;;/h10-11,13H,4-9H2,1-3H3;8-9,12H,3-7,11,21H2,1-2H3;8-9,11,19H,3-7H2,1-2H3;6-9H,1-5H3;4H2,1-3H3,(H,8,11)(H,9,10);3*1H.

What are the key properties of 4-[4-(2-aminoacetyl)-1,4-diazepan-1-yl]-6,7-dimethylquinoline-3-carbonitrile;tert-butyl N-[4-(dimethylamino)pyridin-1-ium-1-yl]sulfonylcarbamate;4-(1,4-diazepan-1-yl)-6,7-dimethylquinoline-3-carbonitrile;6,7-dimethyl-4-(4-propanoyl-1,4-diazepan-1-yl)quinoline-3-carbonitrile;2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid;chloride;dihydrochloride?

4-[4-(2-aminoacetyl)-1,4-diazepan-1-yl]-6,7-dimethylquinoline-3-carbonitrile;tert-butyl N-[4-(dimethylamino)pyridin-1-ium-1-yl]sulfonylcarbamate;4-(1,4-diazepan-1-yl)-6,7-dimethylquinoline-3-carbonitrile;6,7-dimethyl-4-(4-propanoyl-1,4-diazepan-1-yl)quinoline-3-carbonitrile;2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid;chloride;dihydrochloride has a molecular weight of 1540.18 g/mol, XLogP of 6.52, 10 rotatable bonds, 5 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-(2-aminoacetyl)-1,4-diazepan-1-yl]-6,7-dimethylquinoline-3-carbonitrile;tert-butyl N-[4-(dimethylamino)pyridin-1-ium-1-yl]sulfonylcarbamate;4-(1,4-diazepan-1-yl)-6,7-dimethylquinoline-3-carbonitrile;6,7-dimethyl-4-(4-propanoyl-1,4-diazepan-1-yl)quinoline-3-carbonitrile;2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid;chloride;dihydrochloride is sourced from PubChem (CID 159125460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).