3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl-[5-[(2,6-dichlorophenoxy)methyl]-3-pyridinyl]methanone

C22H24Cl2N2O2 — CID 58210767

IUPAC3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl-[5-[(2,6-dichlorophenoxy)methyl]-3-pyridinyl]methanone
SMILESO=C(c1cncc(COc2c(Cl)cccc2Cl)c1)N1CCCC2CCCCC21
InChIInChI=1S/C22H24Cl2N2O2/c23-18-7-3-8-19(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/h3,7-8,11-13,16,20H,1-2,4-6,9-10,14H2
InChIKeyDFYXRMNSIUJFHJ-UHFFFAOYSA-N
MW419.35 g/mol
LogP5.76
Rot. Bonds4

About 3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl-[5-[(2,6-dichlorophenoxy)methyl]-3-pyridinyl]methanone

3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl-[5-[(2,6-dichlorophenoxy)methyl]-3-pyridinyl]methanone (PubChem CID 58210767) has the molecular formula C22H24Cl2N2O2 and a molecular weight of 419.35 g/mol. Its IUPAC name is 3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl-[5-[(2,6-dichlorophenoxy)methyl]-3-pyridinyl]methanone.

Molecular Properties

Compound Name3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl-[5-[(2,6-dichlorophenoxy)methyl]-3-pyridinyl]methanone
PubChem CID58210767
Molecular FormulaC22H24Cl2N2O2
Molecular Weight419.35 g/mol
Exact Mass418.12
IUPAC Name3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl-[5-[(2,6-dichlorophenoxy)methyl]-3-pyridinyl]methanone
SMILESO=C(c1cncc(COc2c(Cl)cccc2Cl)c1)N1CCCC2CCCCC21
InChIInChI=1S/C22H24Cl2N2O2/c23-18-7-3-8-19(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/h3,7-8,11-13,16,20H,1-2,4-6,9-10,14H2
InChIKeyDFYXRMNSIUJFHJ-UHFFFAOYSA-N
XLogP5.76
TPSA42.43 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500419.35
LogP ≤ 55.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl-[5-[(2,6-dichlorophenoxy)methyl]-3-pyridinyl]methanone with MolForge

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Launch Full Analysis

Related Compounds

azepan-1-yl-[5-[(2,6-dichlorophenoxy)methyl]-3-pyridinyl]methanone
CID 58210813
N-cyclohexyl-5-[(2,6-dichlorophenoxy)methyl]-N-methylpyridine-3-carboxamide
CID 58211585
[5-[(2,6-dichlorophenoxy)methyl]-3-pyridinyl]-(4-propylpiperidin-1-yl)methanone
CID 58210629
3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl-[3-(chloromethyl)phenyl]methanone
CID 43628135
(2-cyclohexylpyrrolidin-1-yl)-(5,6-dichloro-3-pyridinyl)methanone
CID 61050917
(6-amino-5-chloro-3-pyridinyl)-(2-cyclopentylpyrrolidin-1-yl)methanone
CID 62160898
2,3,3a,4,5,6,7,7a-octahydroindol-1-yl-(5-hydroxy-3-pyridinyl)methanone
CID 78954237
[5-[(2,6-dichlorophenyl)sulfanylmethyl]-3-pyridinyl]-(2-methylpiperidin-1-yl)methanone
CID 58211278
2,3,3a,4,5,6,7,7a-octahydroindol-1-yl-(5,6-dichloro-3-pyridinyl)methanone
CID 78989235
(2-cyclopentylpyrrolidin-1-yl)-(2,6-dichloro-4-pyridinyl)methanone
CID 61072247
(4-chloro-3-piperidin-1-ylsulfonylphenyl)-(2-cyclohexylpyrrolidin-1-yl)methanone
CID 47063019
3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl(pyridin-4-yl)methanone
CID 42892856

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-dichlorophenoxy)methyl]-3-pyridinyl]methanone?
The IUPAC name of 3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl-[5-[(2,6-dichlorophenoxy)methyl]-3-pyridinyl]methanone (CID 58210767) is 3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl-[5-[(2,6-dichlorophenoxy)methyl]-3-pyridinyl]methanone.
What is the SMILES notation for 3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl-[5-[(2,6-dichlorophenoxy)methyl]-3-pyridinyl]methanone?
The canonical SMILES for 3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl-[5-[(2,6-dichlorophenoxy)methyl]-3-pyridinyl]methanone is O=C(c1cncc(COc2c(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-dichlorophenoxy)methyl]-3-pyridinyl]methanone?
The InChIKey is DFYXRMNSIUJFHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24Cl2N2O2/c23-18-7-3-8-19(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/h3,7-8,11-13,16,20H,1-2,4-6,9-10,14H2.
What are the key properties of 3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl-[5-[(2,6-dichlorophenoxy)methyl]-3-pyridinyl]methanone?
3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl-[5-[(2,6-dichlorophenoxy)methyl]-3-pyridinyl]methanone has a molecular weight of 419.35 g/mol, XLogP of 5.76, 4 rotatable bonds, 0 hydrogen bond donors, and 3 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-dichlorophenoxy)methyl]-3-pyridinyl]methanone is sourced from PubChem (CID 58210767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).