4-(azepan-1-yl)-6,7-dimethylquinoline-3-carbonitrile;tert-butyl N-[[4-(3-cyano-6,7-dimethylquinolin-4-yl)-1,4-diazepan-1-yl]sulfonyl]carbamate;tert-butyl N-[4-(dimethylamino)pyridin-1-ium-1-yl]sulfonylcarbamate;4-chloro-6,7-dimethylquinoline-3-carbonitrile;4-(3-cyano-6,7-dimethylquinolin-4-yl)-1,4-diazepane-1-sulfonamide;cycloheptane;4-(1,4-diazepan-1-yl)-6,7-dimethylquinoline-3-carbonitrile;dihydrochloride

C105H136Cl3N22O10S3+ — CID 160563636

About 4-(azepan-1-yl)-6,7-dimethylquinoline-3-carbonitrile;tert-butyl N-[[4-(3-cyano-6,7-dimethylquinolin-4-yl)-1,4-diazepan-1-yl]sulfonyl]carbamate;tert-butyl N-[4-(dimethylamino)pyridin-1-ium-1-yl]sulfonylcarbamate;4-chloro-6,7-dimethylquinoline-3-carbonitrile;4-(3-cyano-6,7-dimethylquinolin-4-yl)-1,4-diazepane-1-sulfonamide;cycloheptane;4-(1,4-diazepan-1-yl)-6,7-dimethylquinoline-3-carbonitrile;dihydrochloride

4-(azepan-1-yl)-6,7-dimethylquinoline-3-carbonitrile;tert-butyl N-[[4-(3-cyano-6,7-dimethylquinolin-4-yl)-1,4-diazepan-1-yl]sulfonyl]carbamate;tert-butyl N-[4-(dimethylamino)pyridin-1-ium-1-yl]sulfonylcarbamate;4-chloro-6,7-dimethylquinoline-3-carbonitrile;4-(3-cyano-6,7-dimethylquinolin-4-yl)-1,4-diazepane-1-sulfonamide;cycloheptane;4-(1,4-diazepan-1-yl)-6,7-dimethylquinoline-3-carbonitrile;dihydrochloride (PubChem CID 160563636) has the molecular formula C105H136Cl3N22O10S3+ and a molecular weight of 2068.95 g/mol. Its IUPAC name is 4-(azepan-1-yl)-6,7-dimethylquinoline-3-carbonitrile;tert-butyl N-[[4-(3-cyano-6,7-dimethylquinolin-4-yl)-1,4-diazepan-1-yl]sulfonyl]carbamate;tert-butyl N-[4-(dimethylamino)pyridin-1-ium-1-yl]sulfonylcarbamate;4-chloro-6,7-dimethylquinoline-3-carbonitrile;4-(3-cyano-6,7-dimethylquinolin-4-yl)-1,4-diazepane-1-sulfonamide;cycloheptane;4-(1,4-diazepan-1-yl)-6,7-dimethylquinoline-3-carbonitrile;dihydrochloride.

Molecular Properties

• Compound Name: 4-(azepan-1-yl)-6,7-dimethylquinoline-3-carbonitrile;tert-butyl N-[[4-(3-cyano-6,7-dimethylquinolin-4-yl)-1,4-diazepan-1-yl]sulfonyl]carbamate;tert-butyl N-[4-(dimethylamino)pyridin-1-ium-1-yl]sulfonylcarbamate;4-chloro-6,7-dimethylquinoline-3-carbonitrile;4-(3-cyano-6,7-dimethylquinolin-4-yl)-1,4-diazepane-1-sulfonamide;cycloheptane;4-(1,4-diazepan-1-yl)-6,7-dimethylquinoline-3-carbonitrile;dihydrochloride
• PubChem CID: 160563636
• Molecular Formula: C105H136Cl3N22O10S3+
• Molecular Weight: 2068.95 g/mol
• Exact Mass: 2065.90
• IUPAC Name: 4-(azepan-1-yl)-6,7-dimethylquinoline-3-carbonitrile;tert-butyl N-[[4-(3-cyano-6,7-dimethylquinolin-4-yl)-1,4-diazepan-1-yl]sulfonyl]carbamate;tert-butyl N-[4-(dimethylamino)pyridin-1-ium-1-yl]sulfonylcarbamate;4-chloro-6,7-dimethylquinoline-3-carbonitrile;4-(3-cyano-6,7-dimethylquinolin-4-yl)-1,4-diazepane-1-sulfonamide;cycloheptane;4-(1,4-diazepan-1-yl)-6,7-dimethylquinoline-3-carbonitrile;dihydrochloride
• SMILES: C1CCCCCC1.CN(C)c1cc[n+](S(=O)(=O)NC(=O)OC(C)(C)C)cc1.Cc1cc2ncc(C#N)c(Cl)c2cc1C.Cc1cc2ncc(C#N)c(N3CCCCCC3)c2cc1C.Cc1cc2ncc(C#N)c(N3CCCN(S(=O)(=O)NC(=O)OC(C)(C)C)CC3)c2cc1C.Cc1cc2ncc(C#N)c(N3CCCN(S(N)(=O)=O)CC3)c2cc1C.Cc1cc2ncc(C#N)c(N3CCCNCC3)c2cc1C.Cl.Cl
• InChI: InChI=1S/C22H29N5O4S.C18H21N3.C17H21N5O2S.C17H20N4.C12H9ClN2.C12H19N3O4S.C7H14.2ClH/c1-15-11-18-19(12-16(15)2)24-14-17(13-23)20(18)26-7-6-8-27(10-9-26)32(29,30)25-21(28)31-22(3,4)5;1-13-9-16-17(10-14(13)2)20-12-15(11-19)18(16)21-7-5-3-4-6-8-21;1-12-8-15-16(9-13(12)2)20-11-14(10-18)17(15)21-4-3-5-22(7-6-21)25(19,23)24;1-12-8-15-16(9-13(12)2)20-11-14(10-18)17(15)21-6-3-4-19-5-7-21;1-7-3-10-11(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;1-2-4-6-7-5-3-1;;/h11-12,14H,6-10H2,1-5H3,(H,25,28);9-10,12H,3-8H2,1-2H3;8-9,11H,3-7H2,1-2H3,(H2,19,23,24);8-9,11,19H,3-7H2,1-2H3;3-4,6H,1-2H3;6-9H,1-5H3;1-7H2;2*1H/p+1
• InChIKey: OUEUKAMBQAMANB-UHFFFAOYSA-O
• XLogP: 18.68
• TPSA: 427.09 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 26
• Rotatable Bonds: 10
• Heavy Atoms: 143
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2068.95
LogP ≤ 5	18.68
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': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-(azepan-1-yl)-6,7-dimethylquinoline-3-carbonitrile;tert-butyl N-[[4-(3-cyano-6,7-dimethylquinolin-4-yl)-1,4-diazepan-1-yl]sulfonyl]carbamate;tert-butyl N-[4-(dimethylamino)pyridin-1-ium-1-yl]sulfonylcarbamate;4-chloro-6,7-dimethylquinoline-3-carbonitrile;4-(3-cyano-6,7-dimethylquinolin-4-yl)-1,4-diazepane-1-sulfonamide;cycloheptane;4-(1,4-diazepan-1-yl)-6,7-dimethylquinoline-3-carbonitrile;dihydrochloride?

The IUPAC name of 4-(azepan-1-yl)-6,7-dimethylquinoline-3-carbonitrile;tert-butyl N-[[4-(3-cyano-6,7-dimethylquinolin-4-yl)-1,4-diazepan-1-yl]sulfonyl]carbamate;tert-butyl N-[4-(dimethylamino)pyridin-1-ium-1-yl]sulfonylcarbamate;4-chloro-6,7-dimethylquinoline-3-carbonitrile;4-(3-cyano-6,7-dimethylquinolin-4-yl)-1,4-diazepane-1-sulfonamide;cycloheptane;4-(1,4-diazepan-1-yl)-6,7-dimethylquinoline-3-carbonitrile;dihydrochloride (CID 160563636) is 4-(azepan-1-yl)-6,7-dimethylquinoline-3-carbonitrile;tert-butyl N-[[4-(3-cyano-6,7-dimethylquinolin-4-yl)-1,4-diazepan-1-yl]sulfonyl]carbamate;tert-butyl N-[4-(dimethylamino)pyridin-1-ium-1-yl]sulfonylcarbamate;4-chloro-6,7-dimethylquinoline-3-carbonitrile;4-(3-cyano-6,7-dimethylquinolin-4-yl)-1,4-diazepane-1-sulfonamide;cycloheptane;4-(1,4-diazepan-1-yl)-6,7-dimethylquinoline-3-carbonitrile;dihydrochloride.

What is the SMILES notation for 4-(azepan-1-yl)-6,7-dimethylquinoline-3-carbonitrile;tert-butyl N-[[4-(3-cyano-6,7-dimethylquinolin-4-yl)-1,4-diazepan-1-yl]sulfonyl]carbamate;tert-butyl N-[4-(dimethylamino)pyridin-1-ium-1-yl]sulfonylcarbamate;4-chloro-6,7-dimethylquinoline-3-carbonitrile;4-(3-cyano-6,7-dimethylquinolin-4-yl)-1,4-diazepane-1-sulfonamide;cycloheptane;4-(1,4-diazepan-1-yl)-6,7-dimethylquinoline-3-carbonitrile;dihydrochloride?

The canonical SMILES for 4-(azepan-1-yl)-6,7-dimethylquinoline-3-carbonitrile;tert-butyl N-[[4-(3-cyano-6,7-dimethylquinolin-4-yl)-1,4-diazepan-1-yl]sulfonyl]carbamate;tert-butyl N-[4-(dimethylamino)pyridin-1-ium-1-yl]sulfonylcarbamate;4-chloro-6,7-dimethylquinoline-3-carbonitrile;4-(3-cyano-6,7-dimethylquinolin-4-yl)-1,4-diazepane-1-sulfonamide;cycloheptane;4-(1,4-diazepan-1-yl)-6,7-dimethylquinoline-3-carbonitrile;dihydrochloride is C1CCCCCC1.CN(C)c1cc[n+](S(=O)(=O)NC(=O)OC(C)(C)C)cc1.Cc1cc2ncc(C#N)c(Cl)c2cc1C.Cc1cc2ncc(C#N)c(N3CCCCCC3)c2cc1C.Cc1cc2ncc(C#N)c(N3CCCN(S(=O)(=O)NC(=O)OC(C)(C)C)CC3)c2cc1C.Cc1cc2ncc(C#N)c(N3CCCN(S(N)(=O)=O)CC3)c2cc1C.Cc1cc2ncc(C#N)c(N3CCCNCC3)c2cc1C.Cl.Cl.

What is the InChIKey of 4-(azepan-1-yl)-6,7-dimethylquinoline-3-carbonitrile;tert-butyl N-[[4-(3-cyano-6,7-dimethylquinolin-4-yl)-1,4-diazepan-1-yl]sulfonyl]carbamate;tert-butyl N-[4-(dimethylamino)pyridin-1-ium-1-yl]sulfonylcarbamate;4-chloro-6,7-dimethylquinoline-3-carbonitrile;4-(3-cyano-6,7-dimethylquinolin-4-yl)-1,4-diazepane-1-sulfonamide;cycloheptane;4-(1,4-diazepan-1-yl)-6,7-dimethylquinoline-3-carbonitrile;dihydrochloride?

The InChIKey is OUEUKAMBQAMANB-UHFFFAOYSA-O. The full InChI is InChI=1S/C22H29N5O4S.C18H21N3.C17H21N5O2S.C17H20N4.C12H9ClN2.C12H19N3O4S.C7H14.2ClH/c1-15-11-18-19(12-16(15)2)24-14-17(13-23)20(18)26-7-6-8-27(10-9-26)32(29,30)25-21(28)31-22(3,4)5;1-13-9-16-17(10-14(13)2)20-12-15(11-19)18(16)21-7-5-3-4-6-8-21;1-12-8-15-16(9-13(12)2)20-11-14(10-18)17(15)21-4-3-5-22(7-6-21)25(19,23)24;1-12-8-15-16(9-13(12)2)20-11-14(10-18)17(15)21-6-3-4-19-5-7-21;1-7-3-10-11(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;1-2-4-6-7-5-3-1;;/h11-12,14H,6-10H2,1-5H3,(H,25,28);9-10,12H,3-8H2,1-2H3;8-9,11H,3-7H2,1-2H3,(H2,19,23,24);8-9,11,19H,3-7H2,1-2H3;3-4,6H,1-2H3;6-9H,1-5H3;1-7H2;2*1H/p+1.

What are the key properties of 4-(azepan-1-yl)-6,7-dimethylquinoline-3-carbonitrile;tert-butyl N-[[4-(3-cyano-6,7-dimethylquinolin-4-yl)-1,4-diazepan-1-yl]sulfonyl]carbamate;tert-butyl N-[4-(dimethylamino)pyridin-1-ium-1-yl]sulfonylcarbamate;4-chloro-6,7-dimethylquinoline-3-carbonitrile;4-(3-cyano-6,7-dimethylquinolin-4-yl)-1,4-diazepane-1-sulfonamide;cycloheptane;4-(1,4-diazepan-1-yl)-6,7-dimethylquinoline-3-carbonitrile;dihydrochloride?

4-(azepan-1-yl)-6,7-dimethylquinoline-3-carbonitrile;tert-butyl N-[[4-(3-cyano-6,7-dimethylquinolin-4-yl)-1,4-diazepan-1-yl]sulfonyl]carbamate;tert-butyl N-[4-(dimethylamino)pyridin-1-ium-1-yl]sulfonylcarbamate;4-chloro-6,7-dimethylquinoline-3-carbonitrile;4-(3-cyano-6,7-dimethylquinolin-4-yl)-1,4-diazepane-1-sulfonamide;cycloheptane;4-(1,4-diazepan-1-yl)-6,7-dimethylquinoline-3-carbonitrile;dihydrochloride has a molecular weight of 2068.95 g/mol, XLogP of 18.68, 10 rotatable bonds, 4 hydrogen bond donors, and 26 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(azepan-1-yl)-6,7-dimethylquinoline-3-carbonitrile;tert-butyl N-[[4-(3-cyano-6,7-dimethylquinolin-4-yl)-1,4-diazepan-1-yl]sulfonyl]carbamate;tert-butyl N-[4-(dimethylamino)pyridin-1-ium-1-yl]sulfonylcarbamate;4-chloro-6,7-dimethylquinoline-3-carbonitrile;4-(3-cyano-6,7-dimethylquinolin-4-yl)-1,4-diazepane-1-sulfonamide;cycloheptane;4-(1,4-diazepan-1-yl)-6,7-dimethylquinoline-3-carbonitrile;dihydrochloride is sourced from PubChem (CID 160563636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).