3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-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;3,4-dihydro-2H-quinolin-1-yl-[6-[(2,6-dimethylphenyl)sulfonylmethyl]-2-pyridinyl]methanone;[6-[(2,6-dimethylphenyl)sulfonylmethyl]-2-pyridinyl]-(3,5-dimethylpiperidin-1-yl)methanone;[6-[(2,6-dimethylphenyl)sulfonylmethyl]-2-pyridinyl]-(4-phenylpiperidin-1-yl)methanone
C141H160N12O18S6 — CID 158665918
Data last refreshed: (MolForge compound catalog, from PubChem)
IUPAC3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-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;3,4-dihydro-2H-quinolin-1-yl-[6-[(2,6-dimethylphenyl)sulfonylmethyl]-2-pyridinyl]methanone;[6-[(2,6-dimethylphenyl)sulfonylmethyl]-2-pyridinyl]-(3,5-dimethylpiperidin-1-yl)methanone;[6-[(2,6-dimethylphenyl)sulfonylmethyl]-2-pyridinyl]-(4-phenylpiperidin-1-yl)methanone
SMILESCc1cccc(C)c1S(=O)(=O)Cc1cccc(C(=O)N2CC(C)CC(C)C2)n1.Cc1cccc(C)c1S(=O)(=O)Cc1cccc(C(=O)N2CCC(c3ccccc3)CC2)n1.Cc1cccc(C)c1S(=O)(=O)Cc1cccc(C(=O)N2CCCC3CCCCC32)n1.Cc1cccc(C)c1S(=O)(=O)Cc1cccc(C(=O)N2CCCCCC2)n1.Cc1cccc(C)c1S(=O)(=O)Cc1cccc(C(=O)N2CCCc3ccccc32)n1.Cc1cccc(C)c1S(=O)(=O)Cc1cccc(C(=O)N2CCc3ccccc3C2)n1
InChIInChI=1S/C26H28N2O3S.C24H30N2O3S.2C24H24N2O3S.C22H28N2O3S.C21H26N2O3S/c1-19-8-6-9-20(2)25(19)32(30,31)18-23-12-7-13-24(27-23)26(29)28-16-14-22(15-17-28)21-10-4-3-5-11-21;2*1-17-8-5-9-18(2)23(17)30(28,29)16-20-12-6-13-21(25-20)24(27)26-15-7-11-19-10-3-4-14-22(19)26;1-17-7-5-8-18(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;1-15-11-16(2)13-24(12-15)22(25)20-10-6-9-19(23-20)14-28(26,27)21-17(3)7-5-8-18(21)4;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/h3-13,22H,14-18H2,1-2H3;5-6,8-9,12-13,19,22H,3-4,7,10-11,14-16H2,1-2H3;3-6,8-10,12-14H,7,11,15-16H2,1-2H3;3-12H,13-16H2,1-2H3;5-10,15-16H,11-14H2,1-4H3;7-12H,3-6,13-15H2,1-2H3
InChIKeyIDITYFKQYSYKRL-UHFFFAOYSA-N
MW2503.30 g/mol
LogP24.77
Rot. Bonds25
About 3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-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;3,4-dihydro-2H-quinolin-1-yl-[6-[(2,6-dimethylphenyl)sulfonylmethyl]-2-pyridinyl]methanone;[6-[(2,6-dimethylphenyl)sulfonylmethyl]-2-pyridinyl]-(3,5-dimethylpiperidin-1-yl)methanone;[6-[(2,6-dimethylphenyl)sulfonylmethyl]-2-pyridinyl]-(4-phenylpiperidin-1-yl)methanone
3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-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;3,4-dihydro-2H-quinolin-1-yl-[6-[(2,6-dimethylphenyl)sulfonylmethyl]-2-pyridinyl]methanone;[6-[(2,6-dimethylphenyl)sulfonylmethyl]-2-pyridinyl]-(3,5-dimethylpiperidin-1-yl)methanone;[6-[(2,6-dimethylphenyl)sulfonylmethyl]-2-pyridinyl]-(4-phenylpiperidin-1-yl)methanone (PubChem CID 158665918) has the molecular formula C141H160N12O18S6 and a molecular weight of 2503.30 g/mol. Its IUPAC name is 3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-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;3,4-dihydro-2H-quinolin-1-yl-[6-[(2,6-dimethylphenyl)sulfonylmethyl]-2-pyridinyl]methanone;[6-[(2,6-dimethylphenyl)sulfonylmethyl]-2-pyridinyl]-(3,5-dimethylpiperidin-1-yl)methanone;[6-[(2,6-dimethylphenyl)sulfonylmethyl]-2-pyridinyl]-(4-phenylpiperidin-1-yl)methanone.
Molecular Properties
| Compound Name | 3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-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;3,4-dihydro-2H-quinolin-1-yl-[6-[(2,6-dimethylphenyl)sulfonylmethyl]-2-pyridinyl]methanone;[6-[(2,6-dimethylphenyl)sulfonylmethyl]-2-pyridinyl]-(3,5-dimethylpiperidin-1-yl)methanone;[6-[(2,6-dimethylphenyl)sulfonylmethyl]-2-pyridinyl]-(4-phenylpiperidin-1-yl)methanone |
|---|---|
| PubChem CID | 158665918 |
| Molecular Formula | C141H160N12O18S6 |
| Molecular Weight | 2503.30 g/mol |
| Exact Mass | 2501.03 |
| IUPAC Name | 3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-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;3,4-dihydro-2H-quinolin-1-yl-[6-[(2,6-dimethylphenyl)sulfonylmethyl]-2-pyridinyl]methanone;[6-[(2,6-dimethylphenyl)sulfonylmethyl]-2-pyridinyl]-(3,5-dimethylpiperidin-1-yl)methanone;[6-[(2,6-dimethylphenyl)sulfonylmethyl]-2-pyridinyl]-(4-phenylpiperidin-1-yl)methanone |
| SMILES | Cc1cccc(C)c1S(=O)(=O)Cc1cccc(C(=O)N2CC(C)CC(C)C2)n1.Cc1cccc(C)c1S(=O)(=O)Cc1cccc(C(=O)N2CCC(c3ccccc3)CC2)n1.Cc1cccc(C)c1S(=O)(=O)Cc1cccc(C(=O)N2CCCC3CCCCC32)n1.Cc1cccc(C)c1S(=O)(=O)Cc1cccc(C(=O)N2CCCCCC2)n1.Cc1cccc(C)c1S(=O)(=O)Cc1cccc(C(=O)N2CCCc3ccccc32)n1.Cc1cccc(C)c1S(=O)(=O)Cc1cccc(C(=O)N2CCc3ccccc3C2)n1 |
| InChI | InChI=1S/C26H28N2O3S.C24H30N2O3S.2C24H24N2O3S.C22H28N2O3S.C21H26N2O3S/c1-19-8-6-9-20(2)25(19)32(30,31)18-23-12-7-13-24(27-23)26(29)28-16-14-22(15-17-28)21-10-4-3-5-11-21;2*1-17-8-5-9-18(2)23(17)30(28,29)16-20-12-6-13-21(25-20)24(27)26-15-7-11-19-10-3-4-14-22(19)26;1-17-7-5-8-18(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;1-15-11-16(2)13-24(12-15)22(25)20-10-6-9-19(23-20)14-28(26,27)21-17(3)7-5-8-18(21)4;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/h3-13,22H,14-18H2,1-2H3;5-6,8-9,12-13,19,22H,3-4,7,10-11,14-16H2,1-2H3;3-6,8-10,12-14H,7,11,15-16H2,1-2H3;3-12H,13-16H2,1-2H3;5-10,15-16H,11-14H2,1-4H3;7-12H,3-6,13-15H2,1-2H3 |
| InChIKey | IDITYFKQYSYKRL-UHFFFAOYSA-N |
| XLogP | 24.77 |
| TPSA | 404.04 Ų |
| H-Bond Donors | |
| H-Bond Acceptors | 24 |
| Rotatable Bonds | 25 |
| Heavy Atoms | 177 |
| Complexity | — |
Lipinski Rule of Five
3 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 2503.30 |
| LogP ≤ 5 | 24.77 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 24 |
Frequently Asked Questions
What is the IUPAC name of 3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-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;3,4-dihydro-2H-quinolin-1-yl-[6-[(2,6-dimethylphenyl)sulfonylmethyl]-2-pyridinyl]methanone;[6-[(2,6-dimethylphenyl)sulfonylmethyl]-2-pyridinyl]-(3,5-dimethylpiperidin-1-yl)methanone;[6-[(2,6-dimethylphenyl)sulfonylmethyl]-2-pyridinyl]-(4-phenylpiperidin-1-yl)methanone?
The IUPAC name of 3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-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;3,4-dihydro-2H-quinolin-1-yl-[6-[(2,6-dimethylphenyl)sulfonylmethyl]-2-pyridinyl]methanone;[6-[(2,6-dimethylphenyl)sulfonylmethyl]-2-pyridinyl]-(3,5-dimethylpiperidin-1-yl)methanone;[6-[(2,6-dimethylphenyl)sulfonylmethyl]-2-pyridinyl]-(4-phenylpiperidin-1-yl)methanone (CID 158665918) is 3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-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;3,4-dihydro-2H-quinolin-1-yl-[6-[(2,6-dimethylphenyl)sulfonylmethyl]-2-pyridinyl]methanone;[6-[(2,6-dimethylphenyl)sulfonylmethyl]-2-pyridinyl]-(3,5-dimethylpiperidin-1-yl)methanone;[6-[(2,6-dimethylphenyl)sulfonylmethyl]-2-pyridinyl]-(4-phenylpiperidin-1-yl)methanone.
What is the SMILES notation for 3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-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;3,4-dihydro-2H-quinolin-1-yl-[6-[(2,6-dimethylphenyl)sulfonylmethyl]-2-pyridinyl]methanone;[6-[(2,6-dimethylphenyl)sulfonylmethyl]-2-pyridinyl]-(3,5-dimethylpiperidin-1-yl)methanone;[6-[(2,6-dimethylphenyl)sulfonylmethyl]-2-pyridinyl]-(4-phenylpiperidin-1-yl)methanone?
The canonical SMILES for 3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-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;3,4-dihydro-2H-quinolin-1-yl-[6-[(2,6-dimethylphenyl)sulfonylmethyl]-2-pyridinyl]methanone;[6-[(2,6-dimethylphenyl)sulfonylmethyl]-2-pyridinyl]-(3,5-dimethylpiperidin-1-yl)methanone;[6-[(2,6-dimethylphenyl)sulfonylmethyl]-2-pyridinyl]-(4-phenylpiperidin-1-yl)methanone is Cc1cccc(C)c1S(=O)(=O)Cc1cccc(C(=O)N2CC(C)CC(C)C2)n1.Cc1cccc(C)c1S(=O)(=O)Cc1cccc(C(=O)N2CCC(c3ccccc3)CC2)n1.Cc1cccc(C)c1S(=O)(=O)Cc1cccc(C(=O)N2CCCC3CCCCC32)n1.Cc1cccc(C)c1S(=O)(=O)Cc1cccc(C(=O)N2CCCCCC2)n1.Cc1cccc(C)c1S(=O)(=O)Cc1cccc(C(=O)N2CCCc3ccccc32)n1.Cc1cccc(C)c1S(=O)(=O)Cc1cccc(C(=O)N2CCc3ccccc3C2)n1.
What is the InChIKey of 3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-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;3,4-dihydro-2H-quinolin-1-yl-[6-[(2,6-dimethylphenyl)sulfonylmethyl]-2-pyridinyl]methanone;[6-[(2,6-dimethylphenyl)sulfonylmethyl]-2-pyridinyl]-(3,5-dimethylpiperidin-1-yl)methanone;[6-[(2,6-dimethylphenyl)sulfonylmethyl]-2-pyridinyl]-(4-phenylpiperidin-1-yl)methanone?
The InChIKey is IDITYFKQYSYKRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N2O3S.C24H30N2O3S.2C24H24N2O3S.C22H28N2O3S.C21H26N2O3S/c1-19-8-6-9-20(2)25(19)32(30,31)18-23-12-7-13-24(27-23)26(29)28-16-14-22(15-17-28)21-10-4-3-5-11-21;2*1-17-8-5-9-18(2)23(17)30(28,29)16-20-12-6-13-21(25-20)24(27)26-15-7-11-19-10-3-4-14-22(19)26;1-17-7-5-8-18(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;1-15-11-16(2)13-24(12-15)22(25)20-10-6-9-19(23-20)14-28(26,27)21-17(3)7-5-8-18(21)4;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/h3-13,22H,14-18H2,1-2H3;5-6,8-9,12-13,19,22H,3-4,7,10-11,14-16H2,1-2H3;3-6,8-10,12-14H,7,11,15-16H2,1-2H3;3-12H,13-16H2,1-2H3;5-10,15-16H,11-14H2,1-4H3;7-12H,3-6,13-15H2,1-2H3.
What are the key properties of 3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-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;3,4-dihydro-2H-quinolin-1-yl-[6-[(2,6-dimethylphenyl)sulfonylmethyl]-2-pyridinyl]methanone;[6-[(2,6-dimethylphenyl)sulfonylmethyl]-2-pyridinyl]-(3,5-dimethylpiperidin-1-yl)methanone;[6-[(2,6-dimethylphenyl)sulfonylmethyl]-2-pyridinyl]-(4-phenylpiperidin-1-yl)methanone?
3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-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;3,4-dihydro-2H-quinolin-1-yl-[6-[(2,6-dimethylphenyl)sulfonylmethyl]-2-pyridinyl]methanone;[6-[(2,6-dimethylphenyl)sulfonylmethyl]-2-pyridinyl]-(3,5-dimethylpiperidin-1-yl)methanone;[6-[(2,6-dimethylphenyl)sulfonylmethyl]-2-pyridinyl]-(4-phenylpiperidin-1-yl)methanone has a molecular weight of 2503.30 g/mol, XLogP of 24.77, 25 rotatable bonds, 0 hydrogen bond donors, and 24 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-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;3,4-dihydro-2H-quinolin-1-yl-[6-[(2,6-dimethylphenyl)sulfonylmethyl]-2-pyridinyl]methanone;[6-[(2,6-dimethylphenyl)sulfonylmethyl]-2-pyridinyl]-(3,5-dimethylpiperidin-1-yl)methanone;[6-[(2,6-dimethylphenyl)sulfonylmethyl]-2-pyridinyl]-(4-phenylpiperidin-1-yl)methanone is sourced from PubChem (CID 158665918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).
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Sources
- PubChem CID 158665918 — identifiers, structure, computed properties (public domain)
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