3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl-[6-[(2,5-dichloro-4-methylphenyl)sulfonylmethyl]-2-pyridinyl]methanone;[6-[(2,5-dichloro-4-methylphenyl)sulfonylmethyl]-2-pyridinyl]-(3,4-dihydro-2H-quinolin-1-yl)methanone

C46H46Cl4N4O6S2 — CID 123771148

IUPAC3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl-[6-[(2,5-dichloro-4-methylphenyl)sulfonylmethyl]-2-pyridinyl]methanone;[6-[(2,5-dichloro-4-methylphenyl)sulfonylmethyl]-2-pyridinyl]-(3,4-dihydro-2H-quinolin-1-yl)methanone
SMILESCc1cc(Cl)c(S(=O)(=O)Cc2cccc(C(=O)N3CCCC4CCCCC43)n2)cc1Cl.Cc1cc(Cl)c(S(=O)(=O)Cc2cccc(C(=O)N3CCCc4ccccc43)n2)cc1Cl
InChIInChI=1S/C23H26Cl2N2O3S.C23H20Cl2N2O3S/c2*1-15-12-19(25)22(13-18(15)24)31(29,30)14-17-8-4-9-20(26-17)23(28)27-11-5-7-16-6-2-3-10-21(16)27/h4,8-9,12-13,16,21H,2-3,5-7,10-11,14H2,1H3;2-4,6,8-10,12-13H,5,7,11,14H2,1H3
InChIKeyLVZPTPUIJOUHRS-UHFFFAOYSA-N
MW956.84 g/mol
LogP10.73
Rot. Bonds8

About 3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl-[6-[(2,5-dichloro-4-methylphenyl)sulfonylmethyl]-2-pyridinyl]methanone;[6-[(2,5-dichloro-4-methylphenyl)sulfonylmethyl]-2-pyridinyl]-(3,4-dihydro-2H-quinolin-1-yl)methanone

3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl-[6-[(2,5-dichloro-4-methylphenyl)sulfonylmethyl]-2-pyridinyl]methanone;[6-[(2,5-dichloro-4-methylphenyl)sulfonylmethyl]-2-pyridinyl]-(3,4-dihydro-2H-quinolin-1-yl)methanone (PubChem CID 123771148) has the molecular formula C46H46Cl4N4O6S2 and a molecular weight of 956.84 g/mol. Its IUPAC name is 3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl-[6-[(2,5-dichloro-4-methylphenyl)sulfonylmethyl]-2-pyridinyl]methanone;[6-[(2,5-dichloro-4-methylphenyl)sulfonylmethyl]-2-pyridinyl]-(3,4-dihydro-2H-quinolin-1-yl)methanone.

Molecular Properties

Compound Name3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl-[6-[(2,5-dichloro-4-methylphenyl)sulfonylmethyl]-2-pyridinyl]methanone;[6-[(2,5-dichloro-4-methylphenyl)sulfonylmethyl]-2-pyridinyl]-(3,4-dihydro-2H-quinolin-1-yl)methanone
PubChem CID123771148
Molecular FormulaC46H46Cl4N4O6S2
Molecular Weight956.84 g/mol
Exact Mass954.16
IUPAC Name3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl-[6-[(2,5-dichloro-4-methylphenyl)sulfonylmethyl]-2-pyridinyl]methanone;[6-[(2,5-dichloro-4-methylphenyl)sulfonylmethyl]-2-pyridinyl]-(3,4-dihydro-2H-quinolin-1-yl)methanone
SMILESCc1cc(Cl)c(S(=O)(=O)Cc2cccc(C(=O)N3CCCC4CCCCC43)n2)cc1Cl.Cc1cc(Cl)c(S(=O)(=O)Cc2cccc(C(=O)N3CCCc4ccccc43)n2)cc1Cl
InChIInChI=1S/C23H26Cl2N2O3S.C23H20Cl2N2O3S/c2*1-15-12-19(25)22(13-18(15)24)31(29,30)14-17-8-4-9-20(26-17)23(28)27-11-5-7-16-6-2-3-10-21(16)27/h4,8-9,12-13,16,21H,2-3,5-7,10-11,14H2,1H3;2-4,6,8-10,12-13H,5,7,11,14H2,1H3
InChIKeyLVZPTPUIJOUHRS-UHFFFAOYSA-N
XLogP10.73
TPSA134.68 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500956.84
LogP ≤ 510.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl-[6-[(2,5-dichloro-4-methylphenyl)sulfonylmethyl]-2-pyridinyl]methanone;[6-[(2,5-dichloro-4-methylphenyl)sulfonylmethyl]-2-pyridinyl]-(3,4-dihydro-2H-quinolin-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-[6-[(2,5-dichloro-4-methylphenyl)sulfonylmethyl]-2-pyridinyl]methanone;[6-[(2,5-dichloro-4-methylphenyl)sulfonylmethyl]-2-pyridinyl]-(3,4-dihydro-2H-quinolin-1-yl)methanone?
The IUPAC name of 3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl-[6-[(2,5-dichloro-4-methylphenyl)sulfonylmethyl]-2-pyridinyl]methanone;[6-[(2,5-dichloro-4-methylphenyl)sulfonylmethyl]-2-pyridinyl]-(3,4-dihydro-2H-quinolin-1-yl)methanone (CID 123771148) is 3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl-[6-[(2,5-dichloro-4-methylphenyl)sulfonylmethyl]-2-pyridinyl]methanone;[6-[(2,5-dichloro-4-methylphenyl)sulfonylmethyl]-2-pyridinyl]-(3,4-dihydro-2H-quinolin-1-yl)methanone.
What is the SMILES notation for 3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl-[6-[(2,5-dichloro-4-methylphenyl)sulfonylmethyl]-2-pyridinyl]methanone;[6-[(2,5-dichloro-4-methylphenyl)sulfonylmethyl]-2-pyridinyl]-(3,4-dihydro-2H-quinolin-1-yl)methanone?
The canonical SMILES for 3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl-[6-[(2,5-dichloro-4-methylphenyl)sulfonylmethyl]-2-pyridinyl]methanone;[6-[(2,5-dichloro-4-methylphenyl)sulfonylmethyl]-2-pyridinyl]-(3,4-dihydro-2H-quinolin-1-yl)methanone is Cc1cc(Cl)c(S(=O)(=O)Cc2cccc(C(=O)N3CCCC4CCCCC43)n2)cc1Cl.Cc1cc(Cl)c(S(=O)(=O)Cc2cccc(C(=O)N3CCCc4ccccc43)n2)cc1Cl.
What is the InChIKey of 3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl-[6-[(2,5-dichloro-4-methylphenyl)sulfonylmethyl]-2-pyridinyl]methanone;[6-[(2,5-dichloro-4-methylphenyl)sulfonylmethyl]-2-pyridinyl]-(3,4-dihydro-2H-quinolin-1-yl)methanone?
The InChIKey is LVZPTPUIJOUHRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26Cl2N2O3S.C23H20Cl2N2O3S/c2*1-15-12-19(25)22(13-18(15)24)31(29,30)14-17-8-4-9-20(26-17)23(28)27-11-5-7-16-6-2-3-10-21(16)27/h4,8-9,12-13,16,21H,2-3,5-7,10-11,14H2,1H3;2-4,6,8-10,12-13H,5,7,11,14H2,1H3.
What are the key properties of 3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl-[6-[(2,5-dichloro-4-methylphenyl)sulfonylmethyl]-2-pyridinyl]methanone;[6-[(2,5-dichloro-4-methylphenyl)sulfonylmethyl]-2-pyridinyl]-(3,4-dihydro-2H-quinolin-1-yl)methanone?
3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl-[6-[(2,5-dichloro-4-methylphenyl)sulfonylmethyl]-2-pyridinyl]methanone;[6-[(2,5-dichloro-4-methylphenyl)sulfonylmethyl]-2-pyridinyl]-(3,4-dihydro-2H-quinolin-1-yl)methanone has a molecular weight of 956.84 g/mol, XLogP of 10.73, 8 rotatable bonds, 0 hydrogen bond donors, and 8 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-[(2,5-dichloro-4-methylphenyl)sulfonylmethyl]-2-pyridinyl]methanone;[6-[(2,5-dichloro-4-methylphenyl)sulfonylmethyl]-2-pyridinyl]-(3,4-dihydro-2H-quinolin-1-yl)methanone is sourced from PubChem (CID 123771148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).