[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-[5-[(2,6-dichlorophenyl)sulfanylmethyl]-3-pyridinyl]methanone

C22H24Cl2N2OS — CID 58210563

IUPAC[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-[5-[(2,6-dichlorophenyl)sulfanylmethyl]-3-pyridinyl]methanone
SMILESO=C(c1cncc(CSc2c(Cl)cccc2Cl)c1)N1CC[C@@H]2CCCC[C@@H]2C1
InChIInChI=1S/C22H24Cl2N2OS/c23-19-6-3-7-20(24)21(19)28-14-15-10-18(12-25-11-15)22(27)26-9-8-16-4-1-2-5-17(16)13-26/h3,6-7,10-12,16-17H,1-2,4-5,8-9,13-14H2/t16-,17+/m0/s1
InChIKeyPNBMJCWOGLXYHH-DLBZAZTESA-N
MW435.42 g/mol
LogP6.33
Rot. Bonds4

About [(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-[5-[(2,6-dichlorophenyl)sulfanylmethyl]-3-pyridinyl]methanone

[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-[5-[(2,6-dichlorophenyl)sulfanylmethyl]-3-pyridinyl]methanone (PubChem CID 58210563) has the molecular formula C22H24Cl2N2OS and a molecular weight of 435.42 g/mol. Its IUPAC name is [(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-[5-[(2,6-dichlorophenyl)sulfanylmethyl]-3-pyridinyl]methanone.

Molecular Properties

Compound Name[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-[5-[(2,6-dichlorophenyl)sulfanylmethyl]-3-pyridinyl]methanone
PubChem CID58210563
Molecular FormulaC22H24Cl2N2OS
Molecular Weight435.42 g/mol
Exact Mass434.10
IUPAC Name[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-[5-[(2,6-dichlorophenyl)sulfanylmethyl]-3-pyridinyl]methanone
SMILESO=C(c1cncc(CSc2c(Cl)cccc2Cl)c1)N1CC[C@@H]2CCCC[C@@H]2C1
InChIInChI=1S/C22H24Cl2N2OS/c23-19-6-3-7-20(24)21(19)28-14-15-10-18(12-25-11-15)22(27)26-9-8-16-4-1-2-5-17(16)13-26/h3,6-7,10-12,16-17H,1-2,4-5,8-9,13-14H2/t16-,17+/m0/s1
InChIKeyPNBMJCWOGLXYHH-DLBZAZTESA-N
XLogP6.33
TPSA33.20 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500435.42
LogP ≤ 56.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze [(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-[5-[(2,6-dichlorophenyl)sulfanylmethyl]-3-pyridinyl]methanone with MolForge

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Related Compounds

[5-[(2,6-dichlorophenyl)sulfanylmethyl]-3-pyridinyl]-[4-(1,1-difluoroethyl)piperidin-1-yl]methanone
CID 58211000
[5-[(2,6-dichlorophenyl)sulfanylmethyl]-3-pyridinyl]-(2-methylpiperidin-1-yl)methanone
CID 58211278
(4-methylpiperidin-1-yl)-[5-[(2,4,5-trichlorophenyl)sulfanylmethyl]-3-pyridinyl]methanone
CID 58210974
3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl-(5-chloro-6-hydrazinyl-3-pyridinyl)methanone
CID 62236710
[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-(3-pyrimidin-5-ylphenyl)methanone
CID 118781040
3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl-(3-sulfanylphenyl)methanone
CID 107023397
3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl-[5-[(2,6-dichlorophenoxy)methyl]-3-pyridinyl]methanone
CID 58210767
[5-[(2,4-dichloro-5-methylphenyl)sulfanylmethyl]-3-pyridinyl]-(4-methylpiperidin-1-yl)methanone
CID 58211607
[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-[6-(2-chlorophenyl)-2-pyridinyl]methanone
CID 58210862
azepan-1-yl-[5-[(2,6-dichlorophenoxy)methyl]-3-pyridinyl]methanone
CID 58210813
3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl-(6-amino-3-pyridinyl)methanone
CID 55037357
[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-(3,5-dichloro-4-methoxyphenyl)methanone
CID 9225736

Frequently Asked Questions

What is the IUPAC name of [(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-[5-[(2,6-dichlorophenyl)sulfanylmethyl]-3-pyridinyl]methanone?
The IUPAC name of [(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-[5-[(2,6-dichlorophenyl)sulfanylmethyl]-3-pyridinyl]methanone (CID 58210563) is [(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-[5-[(2,6-dichlorophenyl)sulfanylmethyl]-3-pyridinyl]methanone.
What is the SMILES notation for [(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-[5-[(2,6-dichlorophenyl)sulfanylmethyl]-3-pyridinyl]methanone?
The canonical SMILES for [(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-[5-[(2,6-dichlorophenyl)sulfanylmethyl]-3-pyridinyl]methanone is O=C(c1cncc(CSc2c(Cl)cccc2Cl)c1)N1CC[C@@H]2CCCC[C@@H]2C1.
What is the InChIKey of [(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-[5-[(2,6-dichlorophenyl)sulfanylmethyl]-3-pyridinyl]methanone?
The InChIKey is PNBMJCWOGLXYHH-DLBZAZTESA-N. The full InChI is InChI=1S/C22H24Cl2N2OS/c23-19-6-3-7-20(24)21(19)28-14-15-10-18(12-25-11-15)22(27)26-9-8-16-4-1-2-5-17(16)13-26/h3,6-7,10-12,16-17H,1-2,4-5,8-9,13-14H2/t16-,17+/m0/s1.
What are the key properties of [(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-[5-[(2,6-dichlorophenyl)sulfanylmethyl]-3-pyridinyl]methanone?
[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-[5-[(2,6-dichlorophenyl)sulfanylmethyl]-3-pyridinyl]methanone has a molecular weight of 435.42 g/mol, XLogP of 6.33, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-[5-[(2,6-dichlorophenyl)sulfanylmethyl]-3-pyridinyl]methanone is sourced from PubChem (CID 58210563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).