tert-butyl N-[[4-(3-cyano-6,7-dimethylquinolin-4-yl)-1,4-diazepan-1-yl]sulfonyl]carbamate;4-(3-cyano-6,7-dimethylquinolin-4-yl)-1,4-diazepane-1-sulfonamide

C39H50N10O6S2 — CID 161098439

IUPACtert-butyl N-[[4-(3-cyano-6,7-dimethylquinolin-4-yl)-1,4-diazepan-1-yl]sulfonyl]carbamate;4-(3-cyano-6,7-dimethylquinolin-4-yl)-1,4-diazepane-1-sulfonamide
SMILESCc1cc2ncc(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
InChIInChI=1S/C22H29N5O4S.C17H21N5O2S/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;1-12-8-15-16(9-13(12)2)20-11-14(10-18)17(15)21-4-3-5-22(7-6-21)25(19,23)24/h11-12,14H,6-10H2,1-5H3,(H,25,28);8-9,11H,3-7H2,1-2H3,(H2,19,23,24)
InChIKeyUICLXRASIUZRFF-UHFFFAOYSA-N
MW819.03 g/mol
LogP4.44
Rot. Bonds5

About tert-butyl N-[[4-(3-cyano-6,7-dimethylquinolin-4-yl)-1,4-diazepan-1-yl]sulfonyl]carbamate;4-(3-cyano-6,7-dimethylquinolin-4-yl)-1,4-diazepane-1-sulfonamide

tert-butyl N-[[4-(3-cyano-6,7-dimethylquinolin-4-yl)-1,4-diazepan-1-yl]sulfonyl]carbamate;4-(3-cyano-6,7-dimethylquinolin-4-yl)-1,4-diazepane-1-sulfonamide (PubChem CID 161098439) has the molecular formula C39H50N10O6S2 and a molecular weight of 819.03 g/mol. Its IUPAC name is tert-butyl N-[[4-(3-cyano-6,7-dimethylquinolin-4-yl)-1,4-diazepan-1-yl]sulfonyl]carbamate;4-(3-cyano-6,7-dimethylquinolin-4-yl)-1,4-diazepane-1-sulfonamide.

Molecular Properties

Compound Nametert-butyl N-[[4-(3-cyano-6,7-dimethylquinolin-4-yl)-1,4-diazepan-1-yl]sulfonyl]carbamate;4-(3-cyano-6,7-dimethylquinolin-4-yl)-1,4-diazepane-1-sulfonamide
PubChem CID161098439
Molecular FormulaC39H50N10O6S2
Molecular Weight819.03 g/mol
Exact Mass818.34
IUPAC Nametert-butyl N-[[4-(3-cyano-6,7-dimethylquinolin-4-yl)-1,4-diazepan-1-yl]sulfonyl]carbamate;4-(3-cyano-6,7-dimethylquinolin-4-yl)-1,4-diazepane-1-sulfonamide
SMILESCc1cc2ncc(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
InChIInChI=1S/C22H29N5O4S.C17H21N5O2S/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;1-12-8-15-16(9-13(12)2)20-11-14(10-18)17(15)21-4-3-5-22(7-6-21)25(19,23)24/h11-12,14H,6-10H2,1-5H3,(H,25,28);8-9,11H,3-7H2,1-2H3,(H2,19,23,24)
InChIKeyUICLXRASIUZRFF-UHFFFAOYSA-N
XLogP4.44
TPSA218.95 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds5
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500819.03
LogP ≤ 54.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Analyze tert-butyl N-[[4-(3-cyano-6,7-dimethylquinolin-4-yl)-1,4-diazepan-1-yl]sulfonyl]carbamate;4-(3-cyano-6,7-dimethylquinolin-4-yl)-1,4-diazepane-1-sulfonamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[4-(3-cyano-6,7-dimethylquinolin-4-yl)-1,4-diazepan-1-yl]sulfonyl]carbamate;4-(3-cyano-6,7-dimethylquinolin-4-yl)-1,4-diazepane-1-sulfonamide?
The IUPAC name of tert-butyl N-[[4-(3-cyano-6,7-dimethylquinolin-4-yl)-1,4-diazepan-1-yl]sulfonyl]carbamate;4-(3-cyano-6,7-dimethylquinolin-4-yl)-1,4-diazepane-1-sulfonamide (CID 161098439) is tert-butyl N-[[4-(3-cyano-6,7-dimethylquinolin-4-yl)-1,4-diazepan-1-yl]sulfonyl]carbamate;4-(3-cyano-6,7-dimethylquinolin-4-yl)-1,4-diazepane-1-sulfonamide.
What is the SMILES notation for tert-butyl N-[[4-(3-cyano-6,7-dimethylquinolin-4-yl)-1,4-diazepan-1-yl]sulfonyl]carbamate;4-(3-cyano-6,7-dimethylquinolin-4-yl)-1,4-diazepane-1-sulfonamide?
The canonical SMILES for tert-butyl N-[[4-(3-cyano-6,7-dimethylquinolin-4-yl)-1,4-diazepan-1-yl]sulfonyl]carbamate;4-(3-cyano-6,7-dimethylquinolin-4-yl)-1,4-diazepane-1-sulfonamide is 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.
What is the InChIKey of tert-butyl N-[[4-(3-cyano-6,7-dimethylquinolin-4-yl)-1,4-diazepan-1-yl]sulfonyl]carbamate;4-(3-cyano-6,7-dimethylquinolin-4-yl)-1,4-diazepane-1-sulfonamide?
The InChIKey is UICLXRASIUZRFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N5O4S.C17H21N5O2S/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;1-12-8-15-16(9-13(12)2)20-11-14(10-18)17(15)21-4-3-5-22(7-6-21)25(19,23)24/h11-12,14H,6-10H2,1-5H3,(H,25,28);8-9,11H,3-7H2,1-2H3,(H2,19,23,24).
What are the key properties of tert-butyl N-[[4-(3-cyano-6,7-dimethylquinolin-4-yl)-1,4-diazepan-1-yl]sulfonyl]carbamate;4-(3-cyano-6,7-dimethylquinolin-4-yl)-1,4-diazepane-1-sulfonamide?
tert-butyl N-[[4-(3-cyano-6,7-dimethylquinolin-4-yl)-1,4-diazepan-1-yl]sulfonyl]carbamate;4-(3-cyano-6,7-dimethylquinolin-4-yl)-1,4-diazepane-1-sulfonamide has a molecular weight of 819.03 g/mol, XLogP of 4.44, 5 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[4-(3-cyano-6,7-dimethylquinolin-4-yl)-1,4-diazepan-1-yl]sulfonyl]carbamate;4-(3-cyano-6,7-dimethylquinolin-4-yl)-1,4-diazepane-1-sulfonamide is sourced from PubChem (CID 161098439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).