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

C28H36FN3O — CID 92998769

IUPAC[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-[2-[1-[(3-fluorophenyl)methyl]piperidin-4-yl]-6-methyl-3-pyridinyl]methanone
SMILESCc1ccc(C(=O)N2CCC[C@H]3CCCC[C@@H]32)c(C2CCN(Cc3cccc(F)c3)CC2)n1
InChIInChI=1S/C28H36FN3O/c1-20-11-12-25(28(33)32-15-5-8-22-7-2-3-10-26(22)32)27(30-20)23-13-16-31(17-14-23)19-21-6-4-9-24(29)18-21/h4,6,9,11-12,18,22-23,26H,2-3,5,7-8,10,13-17,19H2,1H3/t22-,26+/m1/s1
InChIKeyUFDNIFQKAXHHNG-GJZUVCINSA-N
MW449.61 g/mol
LogP5.70
Rot. Bonds4

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

[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-[2-[1-[(3-fluorophenyl)methyl]piperidin-4-yl]-6-methyl-3-pyridinyl]methanone (PubChem CID 92998769) has the molecular formula C28H36FN3O and a molecular weight of 449.61 g/mol. Its IUPAC name is [(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-[2-[1-[(3-fluorophenyl)methyl]piperidin-4-yl]-6-methyl-3-pyridinyl]methanone.

Molecular Properties

Compound Name[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-[2-[1-[(3-fluorophenyl)methyl]piperidin-4-yl]-6-methyl-3-pyridinyl]methanone
PubChem CID92998769
Molecular FormulaC28H36FN3O
Molecular Weight449.61 g/mol
Exact Mass449.28
IUPAC Name[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-[2-[1-[(3-fluorophenyl)methyl]piperidin-4-yl]-6-methyl-3-pyridinyl]methanone
SMILESCc1ccc(C(=O)N2CCC[C@H]3CCCC[C@@H]32)c(C2CCN(Cc3cccc(F)c3)CC2)n1
InChIInChI=1S/C28H36FN3O/c1-20-11-12-25(28(33)32-15-5-8-22-7-2-3-10-26(22)32)27(30-20)23-13-16-31(17-14-23)19-21-6-4-9-24(29)18-21/h4,6,9,11-12,18,22-23,26H,2-3,5,7-8,10,13-17,19H2,1H3/t22-,26+/m1/s1
InChIKeyUFDNIFQKAXHHNG-GJZUVCINSA-N
XLogP5.70
TPSA36.44 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.61
LogP ≤ 55.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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

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Related Compounds

[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-[6-methyl-2-[1-[(4-propan-2-ylphenyl)methyl]piperidin-4-yl]-3-pyridinyl]methanone
CID 92998330
N-(cyclohexylmethyl)-2-[1-[(3-fluorophenyl)methyl]piperidin-4-yl]-6-methylpyridine-3-carboxamide
CID 46069178
(3-fluorophenyl)-[4-[6-methyl-3-(piperidine-1-carbonyl)-2-pyridinyl]piperidin-1-yl]methanone
CID 42852061
N-[(3-fluorophenyl)methyl]-2-[1-[(2-hydroxy-3-methoxyphenyl)methyl]piperidin-4-yl]-6-methylpyridine-3-carboxamide
CID 42867550
[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-[6-methyl-2-[1-[(4-propan-2-ylphenyl)methyl]piperidin-4-yl]-3-pyridinyl]methanone
CID 92998327
3,4-dihydro-1H-isoquinolin-2-yl-[6-methyl-2-[1-[[4-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]-3-pyridinyl]methanone
CID 42868305
N-benzyl-2-[1-(3-fluorobenzoyl)piperidin-4-yl]-N,6-dimethylpyridine-3-carboxamide
CID 42852096
N-(cyclohexylmethyl)-6-methyl-2-[1-(pyridin-3-ylmethyl)piperidin-4-yl]pyridine-3-carboxamide
CID 46044852
(4-cyclopentylpiperazin-1-yl)-[2-[1-[(2-hydroxyphenyl)methyl]piperidin-4-yl]-6-methyl-3-pyridinyl]methanone
CID 42867590
N-[1-[(3-fluorophenyl)methyl]piperidin-4-yl]-N-methylcyclobutanecarboxamide
CID 171335916
2-(3-fluorophenyl)-1-[(2R)-2-piperidin-4-ylpyrrolidin-1-yl]ethanone
CID 93394778
2-(3-fluorophenyl)-1-(2-piperidin-4-ylpyrrolidin-1-yl)ethanone
CID 60979358

Frequently Asked Questions

What is the IUPAC name of [(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-[2-[1-[(3-fluorophenyl)methyl]piperidin-4-yl]-6-methyl-3-pyridinyl]methanone?
The IUPAC name of [(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-[2-[1-[(3-fluorophenyl)methyl]piperidin-4-yl]-6-methyl-3-pyridinyl]methanone (CID 92998769) is [(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-[2-[1-[(3-fluorophenyl)methyl]piperidin-4-yl]-6-methyl-3-pyridinyl]methanone.
What is the SMILES notation for [(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-[2-[1-[(3-fluorophenyl)methyl]piperidin-4-yl]-6-methyl-3-pyridinyl]methanone?
The canonical SMILES for [(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-[2-[1-[(3-fluorophenyl)methyl]piperidin-4-yl]-6-methyl-3-pyridinyl]methanone is Cc1ccc(C(=O)N2CCC[C@H]3CCCC[C@@H]32)c(C2CCN(Cc3cccc(F)c3)CC2)n1.
What is the InChIKey of [(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-[2-[1-[(3-fluorophenyl)methyl]piperidin-4-yl]-6-methyl-3-pyridinyl]methanone?
The InChIKey is UFDNIFQKAXHHNG-GJZUVCINSA-N. The full InChI is InChI=1S/C28H36FN3O/c1-20-11-12-25(28(33)32-15-5-8-22-7-2-3-10-26(22)32)27(30-20)23-13-16-31(17-14-23)19-21-6-4-9-24(29)18-21/h4,6,9,11-12,18,22-23,26H,2-3,5,7-8,10,13-17,19H2,1H3/t22-,26+/m1/s1.
What are the key properties of [(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-[2-[1-[(3-fluorophenyl)methyl]piperidin-4-yl]-6-methyl-3-pyridinyl]methanone?
[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-[2-[1-[(3-fluorophenyl)methyl]piperidin-4-yl]-6-methyl-3-pyridinyl]methanone has a molecular weight of 449.61 g/mol, XLogP of 5.70, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-[2-[1-[(3-fluorophenyl)methyl]piperidin-4-yl]-6-methyl-3-pyridinyl]methanone is sourced from PubChem (CID 92998769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).