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

C28H34FN3O2 — CID 42868099

IUPAC[4-[3-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carbonyl)-6-methyl-2-pyridinyl]piperidin-1-yl]-(4-fluorophenyl)methanone
SMILESCc1ccc(C(=O)N2CCC3CCCCC3C2)c(C2CCN(C(=O)c3ccc(F)cc3)CC2)n1
InChIInChI=1S/C28H34FN3O2/c1-19-6-11-25(28(34)32-17-12-20-4-2-3-5-23(20)18-32)26(30-19)21-13-15-31(16-14-21)27(33)22-7-9-24(29)10-8-22/h6-11,20-21,23H,2-5,12-18H2,1H3
InChIKeyNOLSZQAZBFMRBY-UHFFFAOYSA-N
MW463.60 g/mol
LogP5.20
Rot. Bonds3

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

[4-[3-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carbonyl)-6-methyl-2-pyridinyl]piperidin-1-yl]-(4-fluorophenyl)methanone (PubChem CID 42868099) has the molecular formula C28H34FN3O2 and a molecular weight of 463.60 g/mol. Its IUPAC name is [4-[3-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carbonyl)-6-methyl-2-pyridinyl]piperidin-1-yl]-(4-fluorophenyl)methanone.

Molecular Properties

Compound Name[4-[3-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carbonyl)-6-methyl-2-pyridinyl]piperidin-1-yl]-(4-fluorophenyl)methanone
PubChem CID42868099
Molecular FormulaC28H34FN3O2
Molecular Weight463.60 g/mol
Exact Mass463.26
IUPAC Name[4-[3-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carbonyl)-6-methyl-2-pyridinyl]piperidin-1-yl]-(4-fluorophenyl)methanone
SMILESCc1ccc(C(=O)N2CCC3CCCCC3C2)c(C2CCN(C(=O)c3ccc(F)cc3)CC2)n1
InChIInChI=1S/C28H34FN3O2/c1-19-6-11-25(28(34)32-17-12-20-4-2-3-5-23(20)18-32)26(30-19)21-13-15-31(16-14-21)27(33)22-7-9-24(29)10-8-22/h6-11,20-21,23H,2-5,12-18H2,1H3
InChIKeyNOLSZQAZBFMRBY-UHFFFAOYSA-N
XLogP5.20
TPSA53.51 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.60
LogP ≤ 55.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[4-[2-[1-(4-fluorobenzoyl)piperidin-4-yl]-6-methylpyridine-3-carbonyl]piperazin-1-yl]ethanone
CID 42868116
[4-[3-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carbonyl)-6-methyl-2-pyridinyl]piperidin-1-yl]-(3-methoxyphenyl)methanone
CID 46068533
(4-methylphenyl)-[4-[6-methyl-3-(pyrrolidine-1-carbonyl)-2-pyridinyl]piperidin-1-yl]methanone
CID 46044756
4-[3-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carbonyl)-6-methyl-2-pyridinyl]-N-phenylpiperidine-1-carboxamide
CID 42867446
[(3S,4S)-3-cyclopentyl-4-hydroxypiperidin-1-yl]-(2-cyclopropyl-6-methyl-3-pyridinyl)methanone
CID 164629456
N-(3,4-dimethylphenyl)-2-[1-(4-fluorobenzoyl)piperidin-4-yl]-6-methylpyridine-3-carboxamide
CID 42868039
[(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-fluorophenyl)-[4-[6-methyl-3-(piperidine-1-carbonyl)-2-pyridinyl]piperidin-1-yl]methanone
CID 42852061
(4-chlorophenyl)-[4-[6-methyl-3-(4-methylpiperidine-1-carbonyl)-2-pyridinyl]piperidin-1-yl]methanone
CID 42852078
[4-[6-methyl-3-(4-methylpiperidine-1-carbonyl)-2-pyridinyl]piperidin-1-yl]-(4-nitrophenyl)methanone
CID 42852080
(2-chloro-6-methyl-3-pyridinyl)-(4-cyclopentylpiperidin-1-yl)methanone
CID 154856557
1-[4-[2-[1-(3,4-dimethoxybenzoyl)piperidin-4-yl]-6-methylpyridine-3-carbonyl]piperazin-1-yl]ethanone
CID 42867222

Frequently Asked Questions

What is the IUPAC name of [4-[3-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carbonyl)-6-methyl-2-pyridinyl]piperidin-1-yl]-(4-fluorophenyl)methanone?
The IUPAC name of [4-[3-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carbonyl)-6-methyl-2-pyridinyl]piperidin-1-yl]-(4-fluorophenyl)methanone (CID 42868099) is [4-[3-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carbonyl)-6-methyl-2-pyridinyl]piperidin-1-yl]-(4-fluorophenyl)methanone.
What is the SMILES notation for [4-[3-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carbonyl)-6-methyl-2-pyridinyl]piperidin-1-yl]-(4-fluorophenyl)methanone?
The canonical SMILES for [4-[3-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carbonyl)-6-methyl-2-pyridinyl]piperidin-1-yl]-(4-fluorophenyl)methanone is Cc1ccc(C(=O)N2CCC3CCCCC3C2)c(C2CCN(C(=O)c3ccc(F)cc3)CC2)n1.
What is the InChIKey of [4-[3-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carbonyl)-6-methyl-2-pyridinyl]piperidin-1-yl]-(4-fluorophenyl)methanone?
The InChIKey is NOLSZQAZBFMRBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34FN3O2/c1-19-6-11-25(28(34)32-17-12-20-4-2-3-5-23(20)18-32)26(30-19)21-13-15-31(16-14-21)27(33)22-7-9-24(29)10-8-22/h6-11,20-21,23H,2-5,12-18H2,1H3.
What are the key properties of [4-[3-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carbonyl)-6-methyl-2-pyridinyl]piperidin-1-yl]-(4-fluorophenyl)methanone?
[4-[3-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carbonyl)-6-methyl-2-pyridinyl]piperidin-1-yl]-(4-fluorophenyl)methanone has a molecular weight of 463.60 g/mol, XLogP of 5.20, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[3-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carbonyl)-6-methyl-2-pyridinyl]piperidin-1-yl]-(4-fluorophenyl)methanone is sourced from PubChem (CID 42868099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).