4-[4-(3-aminopropanoyl)-1,4-diazepan-1-yl]-6,7-dimethylquinoline-3-carbonitrile;tert-butyl N-[4-(dimethylamino)pyridin-1-ium-1-yl]sulfonylcarbamate;N-[3-[4-(3-cyano-6,7-dimethylquinolin-4-yl)-1,4-diazepan-1-yl]-3-oxopropyl]methanesulfonamide;chloride;hydrochloride

C53H73Cl2N13O8S2 — CID 160932066

IUPAC4-[4-(3-aminopropanoyl)-1,4-diazepan-1-yl]-6,7-dimethylquinoline-3-carbonitrile;tert-butyl N-[4-(dimethylamino)pyridin-1-ium-1-yl]sulfonylcarbamate;N-[3-[4-(3-cyano-6,7-dimethylquinolin-4-yl)-1,4-diazepan-1-yl]-3-oxopropyl]methanesulfonamide;chloride;hydrochloride
SMILESCN(C)c1cc[n+](S(=O)(=O)NC(=O)OC(C)(C)C)cc1.Cc1cc2ncc(C#N)c(N3CCCN(C(=O)CCN)CC3)c2cc1C.Cc1cc2ncc(C#N)c(N3CCCN(C(=O)CCNS(C)(=O)=O)CC3)c2cc1C.Cl.[Cl-]
InChIInChI=1S/C21H27N5O3S.C20H25N5O.C12H19N3O4S.2ClH/c1-15-11-18-19(12-16(15)2)23-14-17(13-22)21(18)26-8-4-7-25(9-10-26)20(27)5-6-24-30(3,28)29;1-14-10-17-18(11-15(14)2)23-13-16(12-22)20(17)25-7-3-6-24(8-9-25)19(26)4-5-21;1-12(2,3)19-11(16)13-20(17,18)15-8-6-10(7-9-15)14(4)5;;/h11-12,14,24H,4-10H2,1-3H3;10-11,13H,3-9,21H2,1-2H3;6-9H,1-5H3;2*1H
InChIKeyXDKHAYGNCHTPPR-UHFFFAOYSA-N
MW1155.29 g/mol
LogP1.90
Rot. Bonds11

About 4-[4-(3-aminopropanoyl)-1,4-diazepan-1-yl]-6,7-dimethylquinoline-3-carbonitrile;tert-butyl N-[4-(dimethylamino)pyridin-1-ium-1-yl]sulfonylcarbamate;N-[3-[4-(3-cyano-6,7-dimethylquinolin-4-yl)-1,4-diazepan-1-yl]-3-oxopropyl]methanesulfonamide;chloride;hydrochloride

4-[4-(3-aminopropanoyl)-1,4-diazepan-1-yl]-6,7-dimethylquinoline-3-carbonitrile;tert-butyl N-[4-(dimethylamino)pyridin-1-ium-1-yl]sulfonylcarbamate;N-[3-[4-(3-cyano-6,7-dimethylquinolin-4-yl)-1,4-diazepan-1-yl]-3-oxopropyl]methanesulfonamide;chloride;hydrochloride (PubChem CID 160932066) has the molecular formula C53H73Cl2N13O8S2 and a molecular weight of 1155.29 g/mol. Its IUPAC name is 4-[4-(3-aminopropanoyl)-1,4-diazepan-1-yl]-6,7-dimethylquinoline-3-carbonitrile;tert-butyl N-[4-(dimethylamino)pyridin-1-ium-1-yl]sulfonylcarbamate;N-[3-[4-(3-cyano-6,7-dimethylquinolin-4-yl)-1,4-diazepan-1-yl]-3-oxopropyl]methanesulfonamide;chloride;hydrochloride.

Molecular Properties

Compound Name4-[4-(3-aminopropanoyl)-1,4-diazepan-1-yl]-6,7-dimethylquinoline-3-carbonitrile;tert-butyl N-[4-(dimethylamino)pyridin-1-ium-1-yl]sulfonylcarbamate;N-[3-[4-(3-cyano-6,7-dimethylquinolin-4-yl)-1,4-diazepan-1-yl]-3-oxopropyl]methanesulfonamide;chloride;hydrochloride
PubChem CID160932066
Molecular FormulaC53H73Cl2N13O8S2
Molecular Weight1155.29 g/mol
Exact Mass1153.45
IUPAC Name4-[4-(3-aminopropanoyl)-1,4-diazepan-1-yl]-6,7-dimethylquinoline-3-carbonitrile;tert-butyl N-[4-(dimethylamino)pyridin-1-ium-1-yl]sulfonylcarbamate;N-[3-[4-(3-cyano-6,7-dimethylquinolin-4-yl)-1,4-diazepan-1-yl]-3-oxopropyl]methanesulfonamide;chloride;hydrochloride
SMILESCN(C)c1cc[n+](S(=O)(=O)NC(=O)OC(C)(C)C)cc1.Cc1cc2ncc(C#N)c(N3CCCN(C(=O)CCN)CC3)c2cc1C.Cc1cc2ncc(C#N)c(N3CCCN(C(=O)CCNS(C)(=O)=O)CC3)c2cc1C.Cl.[Cl-]
InChIInChI=1S/C21H27N5O3S.C20H25N5O.C12H19N3O4S.2ClH/c1-15-11-18-19(12-16(15)2)23-14-17(13-22)21(18)26-8-4-7-25(9-10-26)20(27)5-6-24-30(3,28)29;1-14-10-17-18(11-15(14)2)23-13-16(12-22)20(17)25-7-3-6-24(8-9-25)19(26)4-5-21;1-12(2,3)19-11(16)13-20(17,18)15-8-6-10(7-9-15)14(4)5;;/h11-12,14,24H,4-10H2,1-3H3;10-11,13H,3-9,21H2,1-2H3;6-9H,1-5H3;2*1H
InChIKeyXDKHAYGNCHTPPR-UHFFFAOYSA-N
XLogP1.90
TPSA272.24 Ų
H-Bond Donors3
H-Bond Acceptors16
Rotatable Bonds11
Heavy Atoms78
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001155.29
LogP ≤ 51.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

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

Analyze 4-[4-(3-aminopropanoyl)-1,4-diazepan-1-yl]-6,7-dimethylquinoline-3-carbonitrile;tert-butyl N-[4-(dimethylamino)pyridin-1-ium-1-yl]sulfonylcarbamate;N-[3-[4-(3-cyano-6,7-dimethylquinolin-4-yl)-1,4-diazepan-1-yl]-3-oxopropyl]methanesulfonamide;chloride;hydrochloride with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[4-(3-aminopropanoyl)-1,4-diazepan-1-yl]-6,7-dimethylquinoline-3-carbonitrile;tert-butyl N-[4-(dimethylamino)pyridin-1-ium-1-yl]sulfonylcarbamate;N-[3-[4-(3-cyano-6,7-dimethylquinolin-4-yl)-1,4-diazepan-1-yl]-3-oxopropyl]methanesulfonamide;chloride;hydrochloride?
The IUPAC name of 4-[4-(3-aminopropanoyl)-1,4-diazepan-1-yl]-6,7-dimethylquinoline-3-carbonitrile;tert-butyl N-[4-(dimethylamino)pyridin-1-ium-1-yl]sulfonylcarbamate;N-[3-[4-(3-cyano-6,7-dimethylquinolin-4-yl)-1,4-diazepan-1-yl]-3-oxopropyl]methanesulfonamide;chloride;hydrochloride (CID 160932066) is 4-[4-(3-aminopropanoyl)-1,4-diazepan-1-yl]-6,7-dimethylquinoline-3-carbonitrile;tert-butyl N-[4-(dimethylamino)pyridin-1-ium-1-yl]sulfonylcarbamate;N-[3-[4-(3-cyano-6,7-dimethylquinolin-4-yl)-1,4-diazepan-1-yl]-3-oxopropyl]methanesulfonamide;chloride;hydrochloride.
What is the SMILES notation for 4-[4-(3-aminopropanoyl)-1,4-diazepan-1-yl]-6,7-dimethylquinoline-3-carbonitrile;tert-butyl N-[4-(dimethylamino)pyridin-1-ium-1-yl]sulfonylcarbamate;N-[3-[4-(3-cyano-6,7-dimethylquinolin-4-yl)-1,4-diazepan-1-yl]-3-oxopropyl]methanesulfonamide;chloride;hydrochloride?
The canonical SMILES for 4-[4-(3-aminopropanoyl)-1,4-diazepan-1-yl]-6,7-dimethylquinoline-3-carbonitrile;tert-butyl N-[4-(dimethylamino)pyridin-1-ium-1-yl]sulfonylcarbamate;N-[3-[4-(3-cyano-6,7-dimethylquinolin-4-yl)-1,4-diazepan-1-yl]-3-oxopropyl]methanesulfonamide;chloride;hydrochloride is CN(C)c1cc[n+](S(=O)(=O)NC(=O)OC(C)(C)C)cc1.Cc1cc2ncc(C#N)c(N3CCCN(C(=O)CCN)CC3)c2cc1C.Cc1cc2ncc(C#N)c(N3CCCN(C(=O)CCNS(C)(=O)=O)CC3)c2cc1C.Cl.[Cl-].
What is the InChIKey of 4-[4-(3-aminopropanoyl)-1,4-diazepan-1-yl]-6,7-dimethylquinoline-3-carbonitrile;tert-butyl N-[4-(dimethylamino)pyridin-1-ium-1-yl]sulfonylcarbamate;N-[3-[4-(3-cyano-6,7-dimethylquinolin-4-yl)-1,4-diazepan-1-yl]-3-oxopropyl]methanesulfonamide;chloride;hydrochloride?
The InChIKey is XDKHAYGNCHTPPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N5O3S.C20H25N5O.C12H19N3O4S.2ClH/c1-15-11-18-19(12-16(15)2)23-14-17(13-22)21(18)26-8-4-7-25(9-10-26)20(27)5-6-24-30(3,28)29;1-14-10-17-18(11-15(14)2)23-13-16(12-22)20(17)25-7-3-6-24(8-9-25)19(26)4-5-21;1-12(2,3)19-11(16)13-20(17,18)15-8-6-10(7-9-15)14(4)5;;/h11-12,14,24H,4-10H2,1-3H3;10-11,13H,3-9,21H2,1-2H3;6-9H,1-5H3;2*1H.
What are the key properties of 4-[4-(3-aminopropanoyl)-1,4-diazepan-1-yl]-6,7-dimethylquinoline-3-carbonitrile;tert-butyl N-[4-(dimethylamino)pyridin-1-ium-1-yl]sulfonylcarbamate;N-[3-[4-(3-cyano-6,7-dimethylquinolin-4-yl)-1,4-diazepan-1-yl]-3-oxopropyl]methanesulfonamide;chloride;hydrochloride?
4-[4-(3-aminopropanoyl)-1,4-diazepan-1-yl]-6,7-dimethylquinoline-3-carbonitrile;tert-butyl N-[4-(dimethylamino)pyridin-1-ium-1-yl]sulfonylcarbamate;N-[3-[4-(3-cyano-6,7-dimethylquinolin-4-yl)-1,4-diazepan-1-yl]-3-oxopropyl]methanesulfonamide;chloride;hydrochloride has a molecular weight of 1155.29 g/mol, XLogP of 1.90, 11 rotatable bonds, 3 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(3-aminopropanoyl)-1,4-diazepan-1-yl]-6,7-dimethylquinoline-3-carbonitrile;tert-butyl N-[4-(dimethylamino)pyridin-1-ium-1-yl]sulfonylcarbamate;N-[3-[4-(3-cyano-6,7-dimethylquinolin-4-yl)-1,4-diazepan-1-yl]-3-oxopropyl]methanesulfonamide;chloride;hydrochloride is sourced from PubChem (CID 160932066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).