2-[(3S,5R)-1-[(2-fluoro-6-methoxyphenyl)methyl]-5-methylpiperidin-3-yl]-1-[3-(2-methyl-4-pyridinyl)-1H-isoindol-5-yl]ethanone

C30H32FN3O2 — CID 157277173

IUPAC2-[(3S,5R)-1-[(2-fluoro-6-methoxyphenyl)methyl]-5-methylpiperidin-3-yl]-1-[3-(2-methyl-4-pyridinyl)-1H-isoindol-5-yl]ethanone
SMILESCOc1cccc(F)c1CN1C[C@H](C)C[C@@H](CC(=O)c2ccc3c(c2)C(c2ccnc(C)c2)=NC3)C1
InChIInChI=1S/C30H32FN3O2/c1-19-11-21(17-34(16-19)18-26-27(31)5-4-6-29(26)36-3)13-28(35)22-7-8-24-15-33-30(25(24)14-22)23-9-10-32-20(2)12-23/h4-10,12,14,19,21H,11,13,15-18H2,1-3H3/t19-,21+/m1/s1
InChIKeyAZFXBYKXDTXGQA-CTNGQTDRSA-N
MW485.60 g/mol
LogP5.62
Rot. Bonds7

About 2-[(3S,5R)-1-[(2-fluoro-6-methoxyphenyl)methyl]-5-methylpiperidin-3-yl]-1-[3-(2-methyl-4-pyridinyl)-1H-isoindol-5-yl]ethanone

2-[(3S,5R)-1-[(2-fluoro-6-methoxyphenyl)methyl]-5-methylpiperidin-3-yl]-1-[3-(2-methyl-4-pyridinyl)-1H-isoindol-5-yl]ethanone (PubChem CID 157277173) has the molecular formula C30H32FN3O2 and a molecular weight of 485.60 g/mol. Its IUPAC name is 2-[(3S,5R)-1-[(2-fluoro-6-methoxyphenyl)methyl]-5-methylpiperidin-3-yl]-1-[3-(2-methyl-4-pyridinyl)-1H-isoindol-5-yl]ethanone.

Molecular Properties

Compound Name2-[(3S,5R)-1-[(2-fluoro-6-methoxyphenyl)methyl]-5-methylpiperidin-3-yl]-1-[3-(2-methyl-4-pyridinyl)-1H-isoindol-5-yl]ethanone
PubChem CID157277173
Molecular FormulaC30H32FN3O2
Molecular Weight485.60 g/mol
Exact Mass485.25
IUPAC Name2-[(3S,5R)-1-[(2-fluoro-6-methoxyphenyl)methyl]-5-methylpiperidin-3-yl]-1-[3-(2-methyl-4-pyridinyl)-1H-isoindol-5-yl]ethanone
SMILESCOc1cccc(F)c1CN1C[C@H](C)C[C@@H](CC(=O)c2ccc3c(c2)C(c2ccnc(C)c2)=NC3)C1
InChIInChI=1S/C30H32FN3O2/c1-19-11-21(17-34(16-19)18-26-27(31)5-4-6-29(26)36-3)13-28(35)22-7-8-24-15-33-30(25(24)14-22)23-9-10-32-20(2)12-23/h4-10,12,14,19,21H,11,13,15-18H2,1-3H3/t19-,21+/m1/s1
InChIKeyAZFXBYKXDTXGQA-CTNGQTDRSA-N
XLogP5.62
TPSA54.79 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.60
LogP ≤ 55.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 2-[(3S,5R)-1-[(2-fluoro-6-methoxyphenyl)methyl]-5-methylpiperidin-3-yl]-1-[3-(2-methyl-4-pyridinyl)-1H-isoindol-5-yl]ethanone with MolForge

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Related Compounds

(5-(2-methoxyphenyl)-1-pentyl-1H-pyrrol-3-yl)(naphthalen-1-yl)methanone
CID 44418317
(6-Methoxy-2-naphthyl){1-[(6-methylpyridin-2-yl)methyl]piperidin-3-yl}methanone
CID 16188360
5-(4-Fluorophenyl)-7,8-dihydro-N-(2-methoxybenzyl)-N,7-dimethyl-8-oxo-6-pyrido[3,4-b]pyridinecarboxamide
CID 9980171
1-[4-[3-[4-[(4-Fluorophenyl)-pyridin-2-ylmethyl]piperidin-1-yl]propoxy]-3-methoxyphenyl]ethanone
CID 15093865
[4-(3-Methoxybenzoyl)piperazin-1-yl]-[4-(6-methyl-3-pyridinyl)phenyl]methanone
CID 122189057
10-(6-fluoro-3-pyridinyl)-3-methoxy-6-methyl-7H-pyrido[2,3-d][2]benzazepin-5-one
CID 142469552
2-(4-fluorophenyl)-4-(2-methoxyphenyl)-3H-pyrrolo[3,4-c]pyridin-1-one
CID 155595321
4-(2-methoxyphenyl)-2-(4-methylphenyl)-3H-pyrrolo[3,4-c]pyridin-1-one
CID 163405529
[(2R,5R)-5-[(5-fluoro-2-pyridinyl)oxymethyl]-2-methylpiperidin-1-yl]-(5-methyl-2-phenylphenyl)methanone
CID 25125516
[(2R,5R)-5-[(5-fluoro-2-pyridinyl)oxymethyl]-2-methylpiperidin-1-yl]-(5-methyl-2-pyridin-2-ylphenyl)methanone
CID 25125859
(6-Methoxy-2-naphthyl)[1-(3-pyridin-2-ylpropanoyl)piperidin-3-yl]methanone
CID 16187717
(4-Methoxy-3,5-dimethylphenyl)[1-(2-pyridinylmethyl)-3-piperidinyl]methanone
CID 16188714

Frequently Asked Questions

What is the IUPAC name of 2-[(3S,5R)-1-[(2-fluoro-6-methoxyphenyl)methyl]-5-methylpiperidin-3-yl]-1-[3-(2-methyl-4-pyridinyl)-1H-isoindol-5-yl]ethanone?
The IUPAC name of 2-[(3S,5R)-1-[(2-fluoro-6-methoxyphenyl)methyl]-5-methylpiperidin-3-yl]-1-[3-(2-methyl-4-pyridinyl)-1H-isoindol-5-yl]ethanone (CID 157277173) is 2-[(3S,5R)-1-[(2-fluoro-6-methoxyphenyl)methyl]-5-methylpiperidin-3-yl]-1-[3-(2-methyl-4-pyridinyl)-1H-isoindol-5-yl]ethanone.
What is the SMILES notation for 2-[(3S,5R)-1-[(2-fluoro-6-methoxyphenyl)methyl]-5-methylpiperidin-3-yl]-1-[3-(2-methyl-4-pyridinyl)-1H-isoindol-5-yl]ethanone?
The canonical SMILES for 2-[(3S,5R)-1-[(2-fluoro-6-methoxyphenyl)methyl]-5-methylpiperidin-3-yl]-1-[3-(2-methyl-4-pyridinyl)-1H-isoindol-5-yl]ethanone is COc1cccc(F)c1CN1C[C@H](C)C[C@@H](CC(=O)c2ccc3c(c2)C(c2ccnc(C)c2)=NC3)C1.
What is the InChIKey of 2-[(3S,5R)-1-[(2-fluoro-6-methoxyphenyl)methyl]-5-methylpiperidin-3-yl]-1-[3-(2-methyl-4-pyridinyl)-1H-isoindol-5-yl]ethanone?
The InChIKey is AZFXBYKXDTXGQA-CTNGQTDRSA-N. The full InChI is InChI=1S/C30H32FN3O2/c1-19-11-21(17-34(16-19)18-26-27(31)5-4-6-29(26)36-3)13-28(35)22-7-8-24-15-33-30(25(24)14-22)23-9-10-32-20(2)12-23/h4-10,12,14,19,21H,11,13,15-18H2,1-3H3/t19-,21+/m1/s1.
What are the key properties of 2-[(3S,5R)-1-[(2-fluoro-6-methoxyphenyl)methyl]-5-methylpiperidin-3-yl]-1-[3-(2-methyl-4-pyridinyl)-1H-isoindol-5-yl]ethanone?
2-[(3S,5R)-1-[(2-fluoro-6-methoxyphenyl)methyl]-5-methylpiperidin-3-yl]-1-[3-(2-methyl-4-pyridinyl)-1H-isoindol-5-yl]ethanone has a molecular weight of 485.60 g/mol, XLogP of 5.62, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S,5R)-1-[(2-fluoro-6-methoxyphenyl)methyl]-5-methylpiperidin-3-yl]-1-[3-(2-methyl-4-pyridinyl)-1H-isoindol-5-yl]ethanone is sourced from PubChem (CID 157277173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).