3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl-[6-[(2,6-dichlorophenyl)sulfanylmethyl]-2-pyridinyl]methanone;[6-[(2,6-dichlorophenyl)sulfanylmethyl]-2-pyridinyl]-[4-(1,1-difluoroethyl)piperidin-1-yl]methanone;[6-[(2,6-dichlorophenyl)sulfanylmethyl]-2-pyridinyl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone;bis([6-[(2,6-dichlorophenyl)sulfanylmethyl]-2-pyridinyl]-(4-methylpiperidin-1-yl)methanone);[6-[(2,6-dichlorophenyl)sulfanylmethyl]-2-pyridinyl]-(4-phenylpiperidin-1-yl)methanone

C126H124Cl12F2N12O6S6 — CID 158180156

About 3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl-[6-[(2,6-dichlorophenyl)sulfanylmethyl]-2-pyridinyl]methanone;[6-[(2,6-dichlorophenyl)sulfanylmethyl]-2-pyridinyl]-[4-(1,1-difluoroethyl)piperidin-1-yl]methanone;[6-[(2,6-dichlorophenyl)sulfanylmethyl]-2-pyridinyl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone;bis([6-[(2,6-dichlorophenyl)sulfanylmethyl]-2-pyridinyl]-(4-methylpiperidin-1-yl)methanone);[6-[(2,6-dichlorophenyl)sulfanylmethyl]-2-pyridinyl]-(4-phenylpiperidin-1-yl)methanone

3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl-[6-[(2,6-dichlorophenyl)sulfanylmethyl]-2-pyridinyl]methanone;[6-[(2,6-dichlorophenyl)sulfanylmethyl]-2-pyridinyl]-[4-(1,1-difluoroethyl)piperidin-1-yl]methanone;[6-[(2,6-dichlorophenyl)sulfanylmethyl]-2-pyridinyl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone;bis([6-[(2,6-dichlorophenyl)sulfanylmethyl]-2-pyridinyl]-(4-methylpiperidin-1-yl)methanone);[6-[(2,6-dichlorophenyl)sulfanylmethyl]-2-pyridinyl]-(4-phenylpiperidin-1-yl)methanone (PubChem CID 158180156) has the molecular formula C126H124Cl12F2N12O6S6 and a molecular weight of 2558.29 g/mol. Its IUPAC name is 3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl-[6-[(2,6-dichlorophenyl)sulfanylmethyl]-2-pyridinyl]methanone;[6-[(2,6-dichlorophenyl)sulfanylmethyl]-2-pyridinyl]-[4-(1,1-difluoroethyl)piperidin-1-yl]methanone;[6-[(2,6-dichlorophenyl)sulfanylmethyl]-2-pyridinyl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone;bis([6-[(2,6-dichlorophenyl)sulfanylmethyl]-2-pyridinyl]-(4-methylpiperidin-1-yl)methanone);[6-[(2,6-dichlorophenyl)sulfanylmethyl]-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-dichlorophenyl)sulfanylmethyl]-2-pyridinyl]methanone;[6-[(2,6-dichlorophenyl)sulfanylmethyl]-2-pyridinyl]-[4-(1,1-difluoroethyl)piperidin-1-yl]methanone;[6-[(2,6-dichlorophenyl)sulfanylmethyl]-2-pyridinyl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone;bis([6-[(2,6-dichlorophenyl)sulfanylmethyl]-2-pyridinyl]-(4-methylpiperidin-1-yl)methanone);[6-[(2,6-dichlorophenyl)sulfanylmethyl]-2-pyridinyl]-(4-phenylpiperidin-1-yl)methanone
• PubChem CID: 158180156
• Molecular Formula: C126H124Cl12F2N12O6S6
• Molecular Weight: 2558.29 g/mol
• Exact Mass: 2550.43
• IUPAC Name: 3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl-[6-[(2,6-dichlorophenyl)sulfanylmethyl]-2-pyridinyl]methanone;[6-[(2,6-dichlorophenyl)sulfanylmethyl]-2-pyridinyl]-[4-(1,1-difluoroethyl)piperidin-1-yl]methanone;[6-[(2,6-dichlorophenyl)sulfanylmethyl]-2-pyridinyl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone;bis([6-[(2,6-dichlorophenyl)sulfanylmethyl]-2-pyridinyl]-(4-methylpiperidin-1-yl)methanone);[6-[(2,6-dichlorophenyl)sulfanylmethyl]-2-pyridinyl]-(4-phenylpiperidin-1-yl)methanone
• SMILES: CC(F)(F)C1CCN(C(=O)c2cccc(CSc3c(Cl)cccc3Cl)n2)CC1.CC1CCN(C(=O)c2cccc(CSc3c(Cl)cccc3Cl)n2)CC1.CC1CCN(C(=O)c2cccc(CSc3c(Cl)cccc3Cl)n2)CC1.O=C(c1cccc(CSc2c(Cl)cccc2Cl)n1)N1CCC(c2ccccc2)CC1.O=C(c1cccc(CSc2c(Cl)cccc2Cl)n1)N1CCCC2CCCCC21.O=C(c1cccc(CSc2c(Cl)cccc2Cl)n1)N1CCc2ccccc2C1
• InChI: InChI=1S/C24H22Cl2N2OS.C22H24Cl2N2OS.C22H18Cl2N2OS.C20H20Cl2F2N2OS.2C19H20Cl2N2OS/c25-20-9-5-10-21(26)23(20)30-16-19-8-4-11-22(27-19)24(29)28-14-12-18(13-15-28)17-6-2-1-3-7-17;23-17-9-4-10-18(24)21(17)28-14-16-8-3-11-19(25-16)22(27)26-13-5-7-15-6-1-2-12-20(15)26;23-18-8-4-9-19(24)21(18)28-14-17-7-3-10-20(25-17)22(27)26-12-11-15-5-1-2-6-16(15)13-26;1-20(23,24)13-8-10-26(11-9-13)19(27)17-7-2-4-14(25-17)12-28-18-15(21)5-3-6-16(18)22;2*1-13-8-10-23(11-9-13)19(24)17-7-2-4-14(22-17)12-25-18-15(20)5-3-6-16(18)21/h1-11,18H,12-16H2;3-4,8-11,15,20H,1-2,5-7,12-14H2;1-10H,11-14H2;2-7,13H,8-12H2,1H3;2*2-7,13H,8-12H2,1H3
• InChIKey: FYMIBNHPAQTFFL-UHFFFAOYSA-N
• XLogP: 36.35
• TPSA: 199.20 Ų
• H-Bond Acceptors: 18
• Rotatable Bonds: 26
• Heavy Atoms: 164
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2558.29
LogP ≤ 5	36.35
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	18

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-dichlorophenyl)sulfanylmethyl]-2-pyridinyl]methanone;[6-[(2,6-dichlorophenyl)sulfanylmethyl]-2-pyridinyl]-[4-(1,1-difluoroethyl)piperidin-1-yl]methanone;[6-[(2,6-dichlorophenyl)sulfanylmethyl]-2-pyridinyl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone;bis([6-[(2,6-dichlorophenyl)sulfanylmethyl]-2-pyridinyl]-(4-methylpiperidin-1-yl)methanone);[6-[(2,6-dichlorophenyl)sulfanylmethyl]-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-dichlorophenyl)sulfanylmethyl]-2-pyridinyl]methanone;[6-[(2,6-dichlorophenyl)sulfanylmethyl]-2-pyridinyl]-[4-(1,1-difluoroethyl)piperidin-1-yl]methanone;[6-[(2,6-dichlorophenyl)sulfanylmethyl]-2-pyridinyl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone;bis([6-[(2,6-dichlorophenyl)sulfanylmethyl]-2-pyridinyl]-(4-methylpiperidin-1-yl)methanone);[6-[(2,6-dichlorophenyl)sulfanylmethyl]-2-pyridinyl]-(4-phenylpiperidin-1-yl)methanone (CID 158180156) is 3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl-[6-[(2,6-dichlorophenyl)sulfanylmethyl]-2-pyridinyl]methanone;[6-[(2,6-dichlorophenyl)sulfanylmethyl]-2-pyridinyl]-[4-(1,1-difluoroethyl)piperidin-1-yl]methanone;[6-[(2,6-dichlorophenyl)sulfanylmethyl]-2-pyridinyl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone;bis([6-[(2,6-dichlorophenyl)sulfanylmethyl]-2-pyridinyl]-(4-methylpiperidin-1-yl)methanone);[6-[(2,6-dichlorophenyl)sulfanylmethyl]-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-dichlorophenyl)sulfanylmethyl]-2-pyridinyl]methanone;[6-[(2,6-dichlorophenyl)sulfanylmethyl]-2-pyridinyl]-[4-(1,1-difluoroethyl)piperidin-1-yl]methanone;[6-[(2,6-dichlorophenyl)sulfanylmethyl]-2-pyridinyl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone;bis([6-[(2,6-dichlorophenyl)sulfanylmethyl]-2-pyridinyl]-(4-methylpiperidin-1-yl)methanone);[6-[(2,6-dichlorophenyl)sulfanylmethyl]-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-dichlorophenyl)sulfanylmethyl]-2-pyridinyl]methanone;[6-[(2,6-dichlorophenyl)sulfanylmethyl]-2-pyridinyl]-[4-(1,1-difluoroethyl)piperidin-1-yl]methanone;[6-[(2,6-dichlorophenyl)sulfanylmethyl]-2-pyridinyl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone;bis([6-[(2,6-dichlorophenyl)sulfanylmethyl]-2-pyridinyl]-(4-methylpiperidin-1-yl)methanone);[6-[(2,6-dichlorophenyl)sulfanylmethyl]-2-pyridinyl]-(4-phenylpiperidin-1-yl)methanone is CC(F)(F)C1CCN(C(=O)c2cccc(CSc3c(Cl)cccc3Cl)n2)CC1.CC1CCN(C(=O)c2cccc(CSc3c(Cl)cccc3Cl)n2)CC1.CC1CCN(C(=O)c2cccc(CSc3c(Cl)cccc3Cl)n2)CC1.O=C(c1cccc(CSc2c(Cl)cccc2Cl)n1)N1CCC(c2ccccc2)CC1.O=C(c1cccc(CSc2c(Cl)cccc2Cl)n1)N1CCCC2CCCCC21.O=C(c1cccc(CSc2c(Cl)cccc2Cl)n1)N1CCc2ccccc2C1.

What is the InChIKey of 3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl-[6-[(2,6-dichlorophenyl)sulfanylmethyl]-2-pyridinyl]methanone;[6-[(2,6-dichlorophenyl)sulfanylmethyl]-2-pyridinyl]-[4-(1,1-difluoroethyl)piperidin-1-yl]methanone;[6-[(2,6-dichlorophenyl)sulfanylmethyl]-2-pyridinyl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone;bis([6-[(2,6-dichlorophenyl)sulfanylmethyl]-2-pyridinyl]-(4-methylpiperidin-1-yl)methanone);[6-[(2,6-dichlorophenyl)sulfanylmethyl]-2-pyridinyl]-(4-phenylpiperidin-1-yl)methanone?

The InChIKey is FYMIBNHPAQTFFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22Cl2N2OS.C22H24Cl2N2OS.C22H18Cl2N2OS.C20H20Cl2F2N2OS.2C19H20Cl2N2OS/c25-20-9-5-10-21(26)23(20)30-16-19-8-4-11-22(27-19)24(29)28-14-12-18(13-15-28)17-6-2-1-3-7-17;23-17-9-4-10-18(24)21(17)28-14-16-8-3-11-19(25-16)22(27)26-13-5-7-15-6-1-2-12-20(15)26;23-18-8-4-9-19(24)21(18)28-14-17-7-3-10-20(25-17)22(27)26-12-11-15-5-1-2-6-16(15)13-26;1-20(23,24)13-8-10-26(11-9-13)19(27)17-7-2-4-14(25-17)12-28-18-15(21)5-3-6-16(18)22;2*1-13-8-10-23(11-9-13)19(24)17-7-2-4-14(22-17)12-25-18-15(20)5-3-6-16(18)21/h1-11,18H,12-16H2;3-4,8-11,15,20H,1-2,5-7,12-14H2;1-10H,11-14H2;2-7,13H,8-12H2,1H3;2*2-7,13H,8-12H2,1H3.

What are the key properties of 3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl-[6-[(2,6-dichlorophenyl)sulfanylmethyl]-2-pyridinyl]methanone;[6-[(2,6-dichlorophenyl)sulfanylmethyl]-2-pyridinyl]-[4-(1,1-difluoroethyl)piperidin-1-yl]methanone;[6-[(2,6-dichlorophenyl)sulfanylmethyl]-2-pyridinyl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone;bis([6-[(2,6-dichlorophenyl)sulfanylmethyl]-2-pyridinyl]-(4-methylpiperidin-1-yl)methanone);[6-[(2,6-dichlorophenyl)sulfanylmethyl]-2-pyridinyl]-(4-phenylpiperidin-1-yl)methanone?

3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl-[6-[(2,6-dichlorophenyl)sulfanylmethyl]-2-pyridinyl]methanone;[6-[(2,6-dichlorophenyl)sulfanylmethyl]-2-pyridinyl]-[4-(1,1-difluoroethyl)piperidin-1-yl]methanone;[6-[(2,6-dichlorophenyl)sulfanylmethyl]-2-pyridinyl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone;bis([6-[(2,6-dichlorophenyl)sulfanylmethyl]-2-pyridinyl]-(4-methylpiperidin-1-yl)methanone);[6-[(2,6-dichlorophenyl)sulfanylmethyl]-2-pyridinyl]-(4-phenylpiperidin-1-yl)methanone has a molecular weight of 2558.29 g/mol, XLogP of 36.35, 26 rotatable bonds, 0 hydrogen bond donors, and 18 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-dichlorophenyl)sulfanylmethyl]-2-pyridinyl]methanone;[6-[(2,6-dichlorophenyl)sulfanylmethyl]-2-pyridinyl]-[4-(1,1-difluoroethyl)piperidin-1-yl]methanone;[6-[(2,6-dichlorophenyl)sulfanylmethyl]-2-pyridinyl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone;bis([6-[(2,6-dichlorophenyl)sulfanylmethyl]-2-pyridinyl]-(4-methylpiperidin-1-yl)methanone);[6-[(2,6-dichlorophenyl)sulfanylmethyl]-2-pyridinyl]-(4-phenylpiperidin-1-yl)methanone is sourced from PubChem (CID 158180156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).