[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-(3-amino-4,5-dichlorophenyl)methanone

C16H20Cl2N2O — CID 102725149

IUPAC[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-(3-amino-4,5-dichlorophenyl)methanone
SMILESNc1cc(C(=O)N2CCC[C@H]3CCCC[C@H]32)cc(Cl)c1Cl
InChIInChI=1S/C16H20Cl2N2O/c17-12-8-11(9-13(19)15(12)18)16(21)20-7-3-5-10-4-1-2-6-14(10)20/h8-10,14H,1-7,19H2/t10-,14-/m1/s1
InChIKeyJQWRNVKWDWNYOT-QMTHXVAHSA-N
MW327.26 g/mol
LogP4.37
Rot. Bonds1

About [(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-(3-amino-4,5-dichlorophenyl)methanone

[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-(3-amino-4,5-dichlorophenyl)methanone (PubChem CID 102725149) has the molecular formula C16H20Cl2N2O and a molecular weight of 327.26 g/mol. Its IUPAC name is [(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-(3-amino-4,5-dichlorophenyl)methanone.

Molecular Properties

Compound Name[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-(3-amino-4,5-dichlorophenyl)methanone
PubChem CID102725149
Molecular FormulaC16H20Cl2N2O
Molecular Weight327.26 g/mol
Exact Mass326.10
IUPAC Name[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-(3-amino-4,5-dichlorophenyl)methanone
SMILESNc1cc(C(=O)N2CCC[C@H]3CCCC[C@H]32)cc(Cl)c1Cl
InChIInChI=1S/C16H20Cl2N2O/c17-12-8-11(9-13(19)15(12)18)16(21)20-7-3-5-10-4-1-2-6-14(10)20/h8-10,14H,1-7,19H2/t10-,14-/m1/s1
InChIKeyJQWRNVKWDWNYOT-QMTHXVAHSA-N
XLogP4.37
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.26
LogP ≤ 54.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-(3-amino-5-chlorophenyl)methanone
CID 102725169
(6-amino-5-chloro-3-pyridinyl)-(2-cyclopentylpyrrolidin-1-yl)methanone
CID 62160898
(2-cyclohexylpyrrolidin-1-yl)-(3,5-diaminophenyl)methanone
CID 61108376
[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-(5-amino-2,3-dichlorophenyl)methanone
CID 107186081
(2-cyclopentylpyrrolidin-1-yl)-(2,6-dichloro-4-pyridinyl)methanone
CID 61072247
(3-amino-4,5-dichlorophenyl)-[2-(2-hydroxyethyl)piperidin-1-yl]methanone
CID 61091726
(3-amino-4,5-dichlorophenyl)-(2-ethylazepan-1-yl)methanone
CID 104688588
3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl-(3-chloro-4-hydroxyphenyl)methanone
CID 43422703
(2-cyclohexylpyrrolidin-1-yl)-(5,6-dichloro-3-pyridinyl)methanone
CID 61050917
[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-(3-amino-5-methylphenyl)methanone
CID 102725157
[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-(4-amino-3-hydroxyphenyl)methanone
CID 102739427
2,3,3a,4,5,6,7,7a-octahydroindol-1-yl-(3,5-diaminophenyl)methanone
CID 82747271

Frequently Asked Questions

What is the IUPAC name of [(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-(3-amino-4,5-dichlorophenyl)methanone?
The IUPAC name of [(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-(3-amino-4,5-dichlorophenyl)methanone (CID 102725149) is [(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-(3-amino-4,5-dichlorophenyl)methanone.
What is the SMILES notation for [(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-(3-amino-4,5-dichlorophenyl)methanone?
The canonical SMILES for [(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-(3-amino-4,5-dichlorophenyl)methanone is Nc1cc(C(=O)N2CCC[C@H]3CCCC[C@H]32)cc(Cl)c1Cl.
What is the InChIKey of [(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-(3-amino-4,5-dichlorophenyl)methanone?
The InChIKey is JQWRNVKWDWNYOT-QMTHXVAHSA-N. The full InChI is InChI=1S/C16H20Cl2N2O/c17-12-8-11(9-13(19)15(12)18)16(21)20-7-3-5-10-4-1-2-6-14(10)20/h8-10,14H,1-7,19H2/t10-,14-/m1/s1.
What are the key properties of [(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-(3-amino-4,5-dichlorophenyl)methanone?
[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-(3-amino-4,5-dichlorophenyl)methanone has a molecular weight of 327.26 g/mol, XLogP of 4.37, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-(3-amino-4,5-dichlorophenyl)methanone is sourced from PubChem (CID 102725149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).