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

C16H21ClN2O — CID 102725169

IUPAC[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-(3-amino-5-chlorophenyl)methanone
SMILESNc1cc(Cl)cc(C(=O)N2CCC[C@H]3CCCC[C@H]32)c1
InChIInChI=1S/C16H21ClN2O/c17-13-8-12(9-14(18)10-13)16(20)19-7-3-5-11-4-1-2-6-15(11)19/h8-11,15H,1-7,18H2/t11-,15-/m1/s1
InChIKeyACFFTUYHXLNGSE-IAQYHMDHSA-N
MW292.81 g/mol
LogP3.72
Rot. Bonds1

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

[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-(3-amino-5-chlorophenyl)methanone (PubChem CID 102725169) has the molecular formula C16H21ClN2O and a molecular weight of 292.81 g/mol. Its IUPAC name is [(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-(3-amino-5-chlorophenyl)methanone.

Molecular Properties

Compound Name[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-(3-amino-5-chlorophenyl)methanone
PubChem CID102725169
Molecular FormulaC16H21ClN2O
Molecular Weight292.81 g/mol
Exact Mass292.13
IUPAC Name[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-(3-amino-5-chlorophenyl)methanone
SMILESNc1cc(Cl)cc(C(=O)N2CCC[C@H]3CCCC[C@H]32)c1
InChIInChI=1S/C16H21ClN2O/c17-13-8-12(9-14(18)10-13)16(20)19-7-3-5-11-4-1-2-6-15(11)19/h8-11,15H,1-7,18H2/t11-,15-/m1/s1
InChIKeyACFFTUYHXLNGSE-IAQYHMDHSA-N
XLogP3.72
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.81
LogP ≤ 53.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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

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Related Compounds

(2-cyclohexylpyrrolidin-1-yl)-(3,5-diaminophenyl)methanone
CID 61108376
2,3,3a,4,5,6,7,7a-octahydroindol-1-yl-(3,5-diaminophenyl)methanone
CID 82747271
[(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]-(3-amino-4,5-dichlorophenyl)methanone
CID 102725149
(2-cyclopentylpyrrolidin-1-yl)-(2,6-dichloro-4-pyridinyl)methanone
CID 61072247
[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-(4-aminophenyl)methanone
CID 90935623
(3-aminophenyl)-(2-cyclohexylpyrrolidin-1-yl)methanone;hydrochloride
CID 119721797
[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-(5-amino-2,3-dichlorophenyl)methanone
CID 107186081
(6-amino-5-chloro-3-pyridinyl)-(2-cyclopentylpyrrolidin-1-yl)methanone
CID 62160898
2,3,3a,4,5,6,7,7a-octahydroindol-1-yl-(2,6-dichloro-4-pyridinyl)methanone
CID 78989284
[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-(4-amino-3-hydroxyphenyl)methanone
CID 102739427
3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl-(3-chloro-4-hydroxyphenyl)methanone
CID 43422703

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-5-chlorophenyl)methanone?
The IUPAC name of [(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-(3-amino-5-chlorophenyl)methanone (CID 102725169) is [(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-(3-amino-5-chlorophenyl)methanone.
What is the SMILES notation for [(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-(3-amino-5-chlorophenyl)methanone?
The canonical SMILES for [(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-(3-amino-5-chlorophenyl)methanone is Nc1cc(Cl)cc(C(=O)N2CCC[C@H]3CCCC[C@H]32)c1.
What is the InChIKey of [(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-(3-amino-5-chlorophenyl)methanone?
The InChIKey is ACFFTUYHXLNGSE-IAQYHMDHSA-N. The full InChI is InChI=1S/C16H21ClN2O/c17-13-8-12(9-14(18)10-13)16(20)19-7-3-5-11-4-1-2-6-15(11)19/h8-11,15H,1-7,18H2/t11-,15-/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-5-chlorophenyl)methanone?
[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-(3-amino-5-chlorophenyl)methanone has a molecular weight of 292.81 g/mol, XLogP of 3.72, 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-5-chlorophenyl)methanone is sourced from PubChem (CID 102725169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).