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

C131H128Cl11F2N13O6S6 — CID 157203832

IUPAC3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl-[5-[(2,6-dichlorophenyl)sulfanylmethyl]-3-pyridinyl]methanone;[5-[(2-chloro-6-methylphenyl)sulfanylmethyl]-3-pyridinyl]-(4-phenylpiperidin-1-yl)methanone;[5-[(2,6-dichlorophenyl)sulfanylmethyl]-3-pyridinyl]-[4-(1,1-difluoroethyl)piperidin-1-yl]methanone;[5-[(2,6-dichlorophenyl)sulfanylmethyl]-3-pyridinyl]-(3,4-dihydro-2H-quinolin-1-yl)methanone;[5-[(2,6-dichlorophenyl)sulfanylmethyl]-3-pyridinyl]-(4-methylpiperidin-1-yl)methanone;[5-[(2,6-dichlorophenyl)sulfanylmethyl]-3-pyridinyl]-(2-pyridin-3-ylpiperidin-1-yl)methanone
SMILESCC(F)(F)C1CCN(C(=O)c2cncc(CSc3c(Cl)cccc3Cl)c2)CC1.CC1CCN(C(=O)c2cncc(CSc3c(Cl)cccc3Cl)c2)CC1.Cc1cccc(Cl)c1SCc1cncc(C(=O)N2CCC(c3ccccc3)CC2)c1.O=C(c1cncc(CSc2c(Cl)cccc2Cl)c1)N1CCCC2CCCCC21.O=C(c1cncc(CSc2c(Cl)cccc2Cl)c1)N1CCCCC1c1cccnc1.O=C(c1cncc(CSc2c(Cl)cccc2Cl)c1)N1CCCc2ccccc21
InChIInChI=1S/C25H25ClN2OS.C23H21Cl2N3OS.C22H24Cl2N2OS.C22H18Cl2N2OS.C20H20Cl2F2N2OS.C19H20Cl2N2OS/c1-18-6-5-9-23(26)24(18)30-17-19-14-22(16-27-15-19)25(29)28-12-10-21(11-13-28)20-7-3-2-4-8-20;24-19-6-3-7-20(25)22(19)30-15-16-11-18(14-27-12-16)23(29)28-10-2-1-8-21(28)17-5-4-9-26-13-17;2*23-18-7-3-8-19(24)21(18)28-14-15-11-17(13-25-12-15)22(27)26-10-4-6-16-5-1-2-9-20(16)26;1-20(23,24)15-5-7-26(8-6-15)19(27)14-9-13(10-25-11-14)12-28-18-16(21)3-2-4-17(18)22;1-13-5-7-23(8-6-13)19(24)15-9-14(10-22-11-15)12-25-18-16(20)3-2-4-17(18)21/h2-9,14-16,21H,10-13,17H2,1H3;3-7,9,11-14,21H,1-2,8,10,15H2;3,7-8,11-13,16,20H,1-2,4-6,9-10,14H2;1-3,5,7-9,11-13H,4,6,10,14H2;2-4,9-11,15H,5-8,12H2,1H3;2-4,9-11,13H,5-8,12H2,1H3
InChIKeyARCPUJRFHZZCIN-UHFFFAOYSA-N
MW2600.93 g/mol
LogP37.29
Rot. Bonds27

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

3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl-[5-[(2,6-dichlorophenyl)sulfanylmethyl]-3-pyridinyl]methanone;[5-[(2-chloro-6-methylphenyl)sulfanylmethyl]-3-pyridinyl]-(4-phenylpiperidin-1-yl)methanone;[5-[(2,6-dichlorophenyl)sulfanylmethyl]-3-pyridinyl]-[4-(1,1-difluoroethyl)piperidin-1-yl]methanone;[5-[(2,6-dichlorophenyl)sulfanylmethyl]-3-pyridinyl]-(3,4-dihydro-2H-quinolin-1-yl)methanone;[5-[(2,6-dichlorophenyl)sulfanylmethyl]-3-pyridinyl]-(4-methylpiperidin-1-yl)methanone;[5-[(2,6-dichlorophenyl)sulfanylmethyl]-3-pyridinyl]-(2-pyridin-3-ylpiperidin-1-yl)methanone (PubChem CID 157203832) has the molecular formula C131H128Cl11F2N13O6S6 and a molecular weight of 2600.93 g/mol. Its IUPAC name is 3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl-[5-[(2,6-dichlorophenyl)sulfanylmethyl]-3-pyridinyl]methanone;[5-[(2-chloro-6-methylphenyl)sulfanylmethyl]-3-pyridinyl]-(4-phenylpiperidin-1-yl)methanone;[5-[(2,6-dichlorophenyl)sulfanylmethyl]-3-pyridinyl]-[4-(1,1-difluoroethyl)piperidin-1-yl]methanone;[5-[(2,6-dichlorophenyl)sulfanylmethyl]-3-pyridinyl]-(3,4-dihydro-2H-quinolin-1-yl)methanone;[5-[(2,6-dichlorophenyl)sulfanylmethyl]-3-pyridinyl]-(4-methylpiperidin-1-yl)methanone;[5-[(2,6-dichlorophenyl)sulfanylmethyl]-3-pyridinyl]-(2-pyridin-3-ylpiperidin-1-yl)methanone.

Molecular Properties

Compound Name3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl-[5-[(2,6-dichlorophenyl)sulfanylmethyl]-3-pyridinyl]methanone;[5-[(2-chloro-6-methylphenyl)sulfanylmethyl]-3-pyridinyl]-(4-phenylpiperidin-1-yl)methanone;[5-[(2,6-dichlorophenyl)sulfanylmethyl]-3-pyridinyl]-[4-(1,1-difluoroethyl)piperidin-1-yl]methanone;[5-[(2,6-dichlorophenyl)sulfanylmethyl]-3-pyridinyl]-(3,4-dihydro-2H-quinolin-1-yl)methanone;[5-[(2,6-dichlorophenyl)sulfanylmethyl]-3-pyridinyl]-(4-methylpiperidin-1-yl)methanone;[5-[(2,6-dichlorophenyl)sulfanylmethyl]-3-pyridinyl]-(2-pyridin-3-ylpiperidin-1-yl)methanone
PubChem CID157203832
Molecular FormulaC131H128Cl11F2N13O6S6
Molecular Weight2600.93 g/mol
Exact Mass2593.50
IUPAC Name3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl-[5-[(2,6-dichlorophenyl)sulfanylmethyl]-3-pyridinyl]methanone;[5-[(2-chloro-6-methylphenyl)sulfanylmethyl]-3-pyridinyl]-(4-phenylpiperidin-1-yl)methanone;[5-[(2,6-dichlorophenyl)sulfanylmethyl]-3-pyridinyl]-[4-(1,1-difluoroethyl)piperidin-1-yl]methanone;[5-[(2,6-dichlorophenyl)sulfanylmethyl]-3-pyridinyl]-(3,4-dihydro-2H-quinolin-1-yl)methanone;[5-[(2,6-dichlorophenyl)sulfanylmethyl]-3-pyridinyl]-(4-methylpiperidin-1-yl)methanone;[5-[(2,6-dichlorophenyl)sulfanylmethyl]-3-pyridinyl]-(2-pyridin-3-ylpiperidin-1-yl)methanone
SMILESCC(F)(F)C1CCN(C(=O)c2cncc(CSc3c(Cl)cccc3Cl)c2)CC1.CC1CCN(C(=O)c2cncc(CSc3c(Cl)cccc3Cl)c2)CC1.Cc1cccc(Cl)c1SCc1cncc(C(=O)N2CCC(c3ccccc3)CC2)c1.O=C(c1cncc(CSc2c(Cl)cccc2Cl)c1)N1CCCC2CCCCC21.O=C(c1cncc(CSc2c(Cl)cccc2Cl)c1)N1CCCCC1c1cccnc1.O=C(c1cncc(CSc2c(Cl)cccc2Cl)c1)N1CCCc2ccccc21
InChIInChI=1S/C25H25ClN2OS.C23H21Cl2N3OS.C22H24Cl2N2OS.C22H18Cl2N2OS.C20H20Cl2F2N2OS.C19H20Cl2N2OS/c1-18-6-5-9-23(26)24(18)30-17-19-14-22(16-27-15-19)25(29)28-12-10-21(11-13-28)20-7-3-2-4-8-20;24-19-6-3-7-20(25)22(19)30-15-16-11-18(14-27-12-16)23(29)28-10-2-1-8-21(28)17-5-4-9-26-13-17;2*23-18-7-3-8-19(24)21(18)28-14-15-11-17(13-25-12-15)22(27)26-10-4-6-16-5-1-2-9-20(16)26;1-20(23,24)15-5-7-26(8-6-15)19(27)14-9-13(10-25-11-14)12-28-18-16(21)3-2-4-17(18)22;1-13-5-7-23(8-6-13)19(24)15-9-14(10-22-11-15)12-25-18-16(20)3-2-4-17(18)21/h2-9,14-16,21H,10-13,17H2,1H3;3-7,9,11-14,21H,1-2,8,10,15H2;3,7-8,11-13,16,20H,1-2,4-6,9-10,14H2;1-3,5,7-9,11-13H,4,6,10,14H2;2-4,9-11,15H,5-8,12H2,1H3;2-4,9-11,13H,5-8,12H2,1H3
InChIKeyARCPUJRFHZZCIN-UHFFFAOYSA-N
XLogP37.29
TPSA212.09 Ų
H-Bond Donors
H-Bond Acceptors19
Rotatable Bonds27
Heavy Atoms169
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002600.93
LogP ≤ 537.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1019

Analyze 3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl-[5-[(2,6-dichlorophenyl)sulfanylmethyl]-3-pyridinyl]methanone;[5-[(2-chloro-6-methylphenyl)sulfanylmethyl]-3-pyridinyl]-(4-phenylpiperidin-1-yl)methanone;[5-[(2,6-dichlorophenyl)sulfanylmethyl]-3-pyridinyl]-[4-(1,1-difluoroethyl)piperidin-1-yl]methanone;[5-[(2,6-dichlorophenyl)sulfanylmethyl]-3-pyridinyl]-(3,4-dihydro-2H-quinolin-1-yl)methanone;[5-[(2,6-dichlorophenyl)sulfanylmethyl]-3-pyridinyl]-(4-methylpiperidin-1-yl)methanone;[5-[(2,6-dichlorophenyl)sulfanylmethyl]-3-pyridinyl]-(2-pyridin-3-ylpiperidin-1-yl)methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl-[5-[(2,6-dichlorophenyl)sulfanylmethyl]-3-pyridinyl]methanone;[5-[(2-chloro-6-methylphenyl)sulfanylmethyl]-3-pyridinyl]-(4-phenylpiperidin-1-yl)methanone;[5-[(2,6-dichlorophenyl)sulfanylmethyl]-3-pyridinyl]-[4-(1,1-difluoroethyl)piperidin-1-yl]methanone;[5-[(2,6-dichlorophenyl)sulfanylmethyl]-3-pyridinyl]-(3,4-dihydro-2H-quinolin-1-yl)methanone;[5-[(2,6-dichlorophenyl)sulfanylmethyl]-3-pyridinyl]-(4-methylpiperidin-1-yl)methanone;[5-[(2,6-dichlorophenyl)sulfanylmethyl]-3-pyridinyl]-(2-pyridin-3-ylpiperidin-1-yl)methanone?
The IUPAC name of 3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl-[5-[(2,6-dichlorophenyl)sulfanylmethyl]-3-pyridinyl]methanone;[5-[(2-chloro-6-methylphenyl)sulfanylmethyl]-3-pyridinyl]-(4-phenylpiperidin-1-yl)methanone;[5-[(2,6-dichlorophenyl)sulfanylmethyl]-3-pyridinyl]-[4-(1,1-difluoroethyl)piperidin-1-yl]methanone;[5-[(2,6-dichlorophenyl)sulfanylmethyl]-3-pyridinyl]-(3,4-dihydro-2H-quinolin-1-yl)methanone;[5-[(2,6-dichlorophenyl)sulfanylmethyl]-3-pyridinyl]-(4-methylpiperidin-1-yl)methanone;[5-[(2,6-dichlorophenyl)sulfanylmethyl]-3-pyridinyl]-(2-pyridin-3-ylpiperidin-1-yl)methanone (CID 157203832) is 3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl-[5-[(2,6-dichlorophenyl)sulfanylmethyl]-3-pyridinyl]methanone;[5-[(2-chloro-6-methylphenyl)sulfanylmethyl]-3-pyridinyl]-(4-phenylpiperidin-1-yl)methanone;[5-[(2,6-dichlorophenyl)sulfanylmethyl]-3-pyridinyl]-[4-(1,1-difluoroethyl)piperidin-1-yl]methanone;[5-[(2,6-dichlorophenyl)sulfanylmethyl]-3-pyridinyl]-(3,4-dihydro-2H-quinolin-1-yl)methanone;[5-[(2,6-dichlorophenyl)sulfanylmethyl]-3-pyridinyl]-(4-methylpiperidin-1-yl)methanone;[5-[(2,6-dichlorophenyl)sulfanylmethyl]-3-pyridinyl]-(2-pyridin-3-ylpiperidin-1-yl)methanone.
What is the SMILES notation for 3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl-[5-[(2,6-dichlorophenyl)sulfanylmethyl]-3-pyridinyl]methanone;[5-[(2-chloro-6-methylphenyl)sulfanylmethyl]-3-pyridinyl]-(4-phenylpiperidin-1-yl)methanone;[5-[(2,6-dichlorophenyl)sulfanylmethyl]-3-pyridinyl]-[4-(1,1-difluoroethyl)piperidin-1-yl]methanone;[5-[(2,6-dichlorophenyl)sulfanylmethyl]-3-pyridinyl]-(3,4-dihydro-2H-quinolin-1-yl)methanone;[5-[(2,6-dichlorophenyl)sulfanylmethyl]-3-pyridinyl]-(4-methylpiperidin-1-yl)methanone;[5-[(2,6-dichlorophenyl)sulfanylmethyl]-3-pyridinyl]-(2-pyridin-3-ylpiperidin-1-yl)methanone?
The canonical SMILES for 3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl-[5-[(2,6-dichlorophenyl)sulfanylmethyl]-3-pyridinyl]methanone;[5-[(2-chloro-6-methylphenyl)sulfanylmethyl]-3-pyridinyl]-(4-phenylpiperidin-1-yl)methanone;[5-[(2,6-dichlorophenyl)sulfanylmethyl]-3-pyridinyl]-[4-(1,1-difluoroethyl)piperidin-1-yl]methanone;[5-[(2,6-dichlorophenyl)sulfanylmethyl]-3-pyridinyl]-(3,4-dihydro-2H-quinolin-1-yl)methanone;[5-[(2,6-dichlorophenyl)sulfanylmethyl]-3-pyridinyl]-(4-methylpiperidin-1-yl)methanone;[5-[(2,6-dichlorophenyl)sulfanylmethyl]-3-pyridinyl]-(2-pyridin-3-ylpiperidin-1-yl)methanone is CC(F)(F)C1CCN(C(=O)c2cncc(CSc3c(Cl)cccc3Cl)c2)CC1.CC1CCN(C(=O)c2cncc(CSc3c(Cl)cccc3Cl)c2)CC1.Cc1cccc(Cl)c1SCc1cncc(C(=O)N2CCC(c3ccccc3)CC2)c1.O=C(c1cncc(CSc2c(Cl)cccc2Cl)c1)N1CCCC2CCCCC21.O=C(c1cncc(CSc2c(Cl)cccc2Cl)c1)N1CCCCC1c1cccnc1.O=C(c1cncc(CSc2c(Cl)cccc2Cl)c1)N1CCCc2ccccc21.
What is the InChIKey of 3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl-[5-[(2,6-dichlorophenyl)sulfanylmethyl]-3-pyridinyl]methanone;[5-[(2-chloro-6-methylphenyl)sulfanylmethyl]-3-pyridinyl]-(4-phenylpiperidin-1-yl)methanone;[5-[(2,6-dichlorophenyl)sulfanylmethyl]-3-pyridinyl]-[4-(1,1-difluoroethyl)piperidin-1-yl]methanone;[5-[(2,6-dichlorophenyl)sulfanylmethyl]-3-pyridinyl]-(3,4-dihydro-2H-quinolin-1-yl)methanone;[5-[(2,6-dichlorophenyl)sulfanylmethyl]-3-pyridinyl]-(4-methylpiperidin-1-yl)methanone;[5-[(2,6-dichlorophenyl)sulfanylmethyl]-3-pyridinyl]-(2-pyridin-3-ylpiperidin-1-yl)methanone?
The InChIKey is ARCPUJRFHZZCIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25ClN2OS.C23H21Cl2N3OS.C22H24Cl2N2OS.C22H18Cl2N2OS.C20H20Cl2F2N2OS.C19H20Cl2N2OS/c1-18-6-5-9-23(26)24(18)30-17-19-14-22(16-27-15-19)25(29)28-12-10-21(11-13-28)20-7-3-2-4-8-20;24-19-6-3-7-20(25)22(19)30-15-16-11-18(14-27-12-16)23(29)28-10-2-1-8-21(28)17-5-4-9-26-13-17;2*23-18-7-3-8-19(24)21(18)28-14-15-11-17(13-25-12-15)22(27)26-10-4-6-16-5-1-2-9-20(16)26;1-20(23,24)15-5-7-26(8-6-15)19(27)14-9-13(10-25-11-14)12-28-18-16(21)3-2-4-17(18)22;1-13-5-7-23(8-6-13)19(24)15-9-14(10-22-11-15)12-25-18-16(20)3-2-4-17(18)21/h2-9,14-16,21H,10-13,17H2,1H3;3-7,9,11-14,21H,1-2,8,10,15H2;3,7-8,11-13,16,20H,1-2,4-6,9-10,14H2;1-3,5,7-9,11-13H,4,6,10,14H2;2-4,9-11,15H,5-8,12H2,1H3;2-4,9-11,13H,5-8,12H2,1H3.
What are the key properties of 3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl-[5-[(2,6-dichlorophenyl)sulfanylmethyl]-3-pyridinyl]methanone;[5-[(2-chloro-6-methylphenyl)sulfanylmethyl]-3-pyridinyl]-(4-phenylpiperidin-1-yl)methanone;[5-[(2,6-dichlorophenyl)sulfanylmethyl]-3-pyridinyl]-[4-(1,1-difluoroethyl)piperidin-1-yl]methanone;[5-[(2,6-dichlorophenyl)sulfanylmethyl]-3-pyridinyl]-(3,4-dihydro-2H-quinolin-1-yl)methanone;[5-[(2,6-dichlorophenyl)sulfanylmethyl]-3-pyridinyl]-(4-methylpiperidin-1-yl)methanone;[5-[(2,6-dichlorophenyl)sulfanylmethyl]-3-pyridinyl]-(2-pyridin-3-ylpiperidin-1-yl)methanone?
3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl-[5-[(2,6-dichlorophenyl)sulfanylmethyl]-3-pyridinyl]methanone;[5-[(2-chloro-6-methylphenyl)sulfanylmethyl]-3-pyridinyl]-(4-phenylpiperidin-1-yl)methanone;[5-[(2,6-dichlorophenyl)sulfanylmethyl]-3-pyridinyl]-[4-(1,1-difluoroethyl)piperidin-1-yl]methanone;[5-[(2,6-dichlorophenyl)sulfanylmethyl]-3-pyridinyl]-(3,4-dihydro-2H-quinolin-1-yl)methanone;[5-[(2,6-dichlorophenyl)sulfanylmethyl]-3-pyridinyl]-(4-methylpiperidin-1-yl)methanone;[5-[(2,6-dichlorophenyl)sulfanylmethyl]-3-pyridinyl]-(2-pyridin-3-ylpiperidin-1-yl)methanone has a molecular weight of 2600.93 g/mol, XLogP of 37.29, 27 rotatable bonds, 0 hydrogen bond donors, and 19 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-[5-[(2,6-dichlorophenyl)sulfanylmethyl]-3-pyridinyl]methanone;[5-[(2-chloro-6-methylphenyl)sulfanylmethyl]-3-pyridinyl]-(4-phenylpiperidin-1-yl)methanone;[5-[(2,6-dichlorophenyl)sulfanylmethyl]-3-pyridinyl]-[4-(1,1-difluoroethyl)piperidin-1-yl]methanone;[5-[(2,6-dichlorophenyl)sulfanylmethyl]-3-pyridinyl]-(3,4-dihydro-2H-quinolin-1-yl)methanone;[5-[(2,6-dichlorophenyl)sulfanylmethyl]-3-pyridinyl]-(4-methylpiperidin-1-yl)methanone;[5-[(2,6-dichlorophenyl)sulfanylmethyl]-3-pyridinyl]-(2-pyridin-3-ylpiperidin-1-yl)methanone is sourced from PubChem (CID 157203832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).