azepan-1-yl-[6-[(2,6-dimethylphenyl)sulfonylmethyl]-2-pyridinyl]methanone;3,4-dihydro-1H-isoquinolin-2-yl-[6-[(2,6-dimethylphenyl)sulfonylmethyl]-2-pyridinyl]methanone

C45H50N4O6S2 — CID 123156807

IUPACazepan-1-yl-[6-[(2,6-dimethylphenyl)sulfonylmethyl]-2-pyridinyl]methanone;3,4-dihydro-1H-isoquinolin-2-yl-[6-[(2,6-dimethylphenyl)sulfonylmethyl]-2-pyridinyl]methanone
SMILESCc1cccc(C)c1S(=O)(=O)Cc1cccc(C(=O)N2CCCCCC2)n1.Cc1cccc(C)c1S(=O)(=O)Cc1cccc(C(=O)N2CCc3ccccc3C2)n1
InChIInChI=1S/C24H24N2O3S.C21H26N2O3S/c1-17-7-5-8-18(2)23(17)30(28,29)16-21-11-6-12-22(25-21)24(27)26-14-13-19-9-3-4-10-20(19)15-26;1-16-9-7-10-17(2)20(16)27(25,26)15-18-11-8-12-19(22-18)21(24)23-13-5-3-4-6-14-23/h3-12H,13-16H2,1-2H3;7-12H,3-6,13-15H2,1-2H3
InChIKeyVLTOJUMRBBSPMA-UHFFFAOYSA-N
MW807.05 g/mol
LogP7.56
Rot. Bonds8

About azepan-1-yl-[6-[(2,6-dimethylphenyl)sulfonylmethyl]-2-pyridinyl]methanone;3,4-dihydro-1H-isoquinolin-2-yl-[6-[(2,6-dimethylphenyl)sulfonylmethyl]-2-pyridinyl]methanone

azepan-1-yl-[6-[(2,6-dimethylphenyl)sulfonylmethyl]-2-pyridinyl]methanone;3,4-dihydro-1H-isoquinolin-2-yl-[6-[(2,6-dimethylphenyl)sulfonylmethyl]-2-pyridinyl]methanone (PubChem CID 123156807) has the molecular formula C45H50N4O6S2 and a molecular weight of 807.05 g/mol. Its IUPAC name is azepan-1-yl-[6-[(2,6-dimethylphenyl)sulfonylmethyl]-2-pyridinyl]methanone;3,4-dihydro-1H-isoquinolin-2-yl-[6-[(2,6-dimethylphenyl)sulfonylmethyl]-2-pyridinyl]methanone.

Molecular Properties

Compound Nameazepan-1-yl-[6-[(2,6-dimethylphenyl)sulfonylmethyl]-2-pyridinyl]methanone;3,4-dihydro-1H-isoquinolin-2-yl-[6-[(2,6-dimethylphenyl)sulfonylmethyl]-2-pyridinyl]methanone
PubChem CID123156807
Molecular FormulaC45H50N4O6S2
Molecular Weight807.05 g/mol
Exact Mass806.32
IUPAC Nameazepan-1-yl-[6-[(2,6-dimethylphenyl)sulfonylmethyl]-2-pyridinyl]methanone;3,4-dihydro-1H-isoquinolin-2-yl-[6-[(2,6-dimethylphenyl)sulfonylmethyl]-2-pyridinyl]methanone
SMILESCc1cccc(C)c1S(=O)(=O)Cc1cccc(C(=O)N2CCCCCC2)n1.Cc1cccc(C)c1S(=O)(=O)Cc1cccc(C(=O)N2CCc3ccccc3C2)n1
InChIInChI=1S/C24H24N2O3S.C21H26N2O3S/c1-17-7-5-8-18(2)23(17)30(28,29)16-21-11-6-12-22(25-21)24(27)26-14-13-19-9-3-4-10-20(19)15-26;1-16-9-7-10-17(2)20(16)27(25,26)15-18-11-8-12-19(22-18)21(24)23-13-5-3-4-6-14-23/h3-12H,13-16H2,1-2H3;7-12H,3-6,13-15H2,1-2H3
InChIKeyVLTOJUMRBBSPMA-UHFFFAOYSA-N
XLogP7.56
TPSA134.68 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500807.05
LogP ≤ 57.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze azepan-1-yl-[6-[(2,6-dimethylphenyl)sulfonylmethyl]-2-pyridinyl]methanone;3,4-dihydro-1H-isoquinolin-2-yl-[6-[(2,6-dimethylphenyl)sulfonylmethyl]-2-pyridinyl]methanone with MolForge

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Related Compounds

(4,4-Difluoropiperidin-1-yl)-[6-(naphthalen-1-ylsulfonylmethyl)pyridin-2-yl]methanone
CID 58211628
(4-Fluoro-4-methylpiperidin-1-yl)-[6-(naphthalen-1-ylsulfonylmethyl)-2-pyridinyl]methanone
CID 58211642
1-(2-iodophenyl)-N-methyl-N-(3-mesylpropyl)-3-isoquinolinecarboxamide
CID 19601669
[6-[(2,4-Dimethylphenyl)sulfonylmethyl]-2-pyridinyl]-(4-propylpiperidin-1-yl)methanone
CID 58210505
[6-[(2,4-Dimethylphenyl)sulfonylmethyl]-2-pyridinyl]-(2-propylpiperidin-1-yl)methanone
CID 58210589
3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl-[6-[(methylidene-naphthalen-1-yl-oxo-lambda6-sulfanyl)methyl]-2-pyridinyl]methanone
CID 58210590
[6-[(2,4-dimethylphenyl)sulfonylmethyl]-2-pyridinyl]-[(2S,6R)-2,6-dimethylpiperidin-1-yl]methanone
CID 58210656
[6-[(2,4-Dimethylphenyl)sulfonylmethyl]-2-pyridinyl]-(4-phenylpiperidin-1-yl)methanone
CID 58210682
[6-[(2,6-Dimethylphenyl)sulfonylmethyl]-2-pyridinyl]-(4-propylpiperidin-1-yl)methanone
CID 58210685
[6-[(Methylidene-naphthalen-1-yl-oxo-lambda6-sulfanyl)methyl]-2-pyridinyl]-(2-methylpiperidin-1-yl)methanone
CID 58210709
[6-[(2,4-Dimethylphenyl)sulfonylmethyl]-2-pyridinyl]-(2-phenylpiperidin-1-yl)methanone
CID 58210710
(2-Ethylpiperidin-1-yl)-[6-(naphthalen-1-ylsulfonylmethyl)-2-pyridinyl]methanone
CID 58210723

Frequently Asked Questions

What is the IUPAC name of azepan-1-yl-[6-[(2,6-dimethylphenyl)sulfonylmethyl]-2-pyridinyl]methanone;3,4-dihydro-1H-isoquinolin-2-yl-[6-[(2,6-dimethylphenyl)sulfonylmethyl]-2-pyridinyl]methanone?
The IUPAC name of azepan-1-yl-[6-[(2,6-dimethylphenyl)sulfonylmethyl]-2-pyridinyl]methanone;3,4-dihydro-1H-isoquinolin-2-yl-[6-[(2,6-dimethylphenyl)sulfonylmethyl]-2-pyridinyl]methanone (CID 123156807) is azepan-1-yl-[6-[(2,6-dimethylphenyl)sulfonylmethyl]-2-pyridinyl]methanone;3,4-dihydro-1H-isoquinolin-2-yl-[6-[(2,6-dimethylphenyl)sulfonylmethyl]-2-pyridinyl]methanone.
What is the SMILES notation for azepan-1-yl-[6-[(2,6-dimethylphenyl)sulfonylmethyl]-2-pyridinyl]methanone;3,4-dihydro-1H-isoquinolin-2-yl-[6-[(2,6-dimethylphenyl)sulfonylmethyl]-2-pyridinyl]methanone?
The canonical SMILES for azepan-1-yl-[6-[(2,6-dimethylphenyl)sulfonylmethyl]-2-pyridinyl]methanone;3,4-dihydro-1H-isoquinolin-2-yl-[6-[(2,6-dimethylphenyl)sulfonylmethyl]-2-pyridinyl]methanone is Cc1cccc(C)c1S(=O)(=O)Cc1cccc(C(=O)N2CCCCCC2)n1.Cc1cccc(C)c1S(=O)(=O)Cc1cccc(C(=O)N2CCc3ccccc3C2)n1.
What is the InChIKey of azepan-1-yl-[6-[(2,6-dimethylphenyl)sulfonylmethyl]-2-pyridinyl]methanone;3,4-dihydro-1H-isoquinolin-2-yl-[6-[(2,6-dimethylphenyl)sulfonylmethyl]-2-pyridinyl]methanone?
The InChIKey is VLTOJUMRBBSPMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24N2O3S.C21H26N2O3S/c1-17-7-5-8-18(2)23(17)30(28,29)16-21-11-6-12-22(25-21)24(27)26-14-13-19-9-3-4-10-20(19)15-26;1-16-9-7-10-17(2)20(16)27(25,26)15-18-11-8-12-19(22-18)21(24)23-13-5-3-4-6-14-23/h3-12H,13-16H2,1-2H3;7-12H,3-6,13-15H2,1-2H3.
What are the key properties of azepan-1-yl-[6-[(2,6-dimethylphenyl)sulfonylmethyl]-2-pyridinyl]methanone;3,4-dihydro-1H-isoquinolin-2-yl-[6-[(2,6-dimethylphenyl)sulfonylmethyl]-2-pyridinyl]methanone?
azepan-1-yl-[6-[(2,6-dimethylphenyl)sulfonylmethyl]-2-pyridinyl]methanone;3,4-dihydro-1H-isoquinolin-2-yl-[6-[(2,6-dimethylphenyl)sulfonylmethyl]-2-pyridinyl]methanone has a molecular weight of 807.05 g/mol, XLogP of 7.56, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for azepan-1-yl-[6-[(2,6-dimethylphenyl)sulfonylmethyl]-2-pyridinyl]methanone;3,4-dihydro-1H-isoquinolin-2-yl-[6-[(2,6-dimethylphenyl)sulfonylmethyl]-2-pyridinyl]methanone is sourced from PubChem (CID 123156807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).