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

C37H37FN4O3 — CID 157364170

IUPAC2-[(3S,6S)-1-[(2-fluoro-6-methoxyphenyl)methyl]-6-[2-(6-methyl-3-pyridinyl)acetyl]piperidin-3-yl]-1-[3-(2-methyl-4-pyridinyl)-1H-isoindol-5-yl]ethanone
SMILESCOc1cccc(F)c1CN1C[C@H](CC(=O)c2ccc3c(c2)C(c2ccnc(C)c2)=NC3)CC[C@H]1C(=O)Cc1ccc(C)nc1
InChIInChI=1S/C37H37FN4O3/c1-23-7-8-25(19-40-23)16-35(44)33-12-9-26(21-42(33)22-31-32(38)5-4-6-36(31)45-3)17-34(43)27-10-11-29-20-41-37(30(29)18-27)28-13-14-39-24(2)15-28/h4-8,10-11,13-15,18-19,26,33H,9,12,16-17,20-22H2,1-3H3/t26-,33-/m0/s1
InChIKeyBIZIPTSEYVQVHU-UBOZLPQGSA-N
MW604.73 g/mol
LogP6.26
Rot. Bonds10

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

2-[(3S,6S)-1-[(2-fluoro-6-methoxyphenyl)methyl]-6-[2-(6-methyl-3-pyridinyl)acetyl]piperidin-3-yl]-1-[3-(2-methyl-4-pyridinyl)-1H-isoindol-5-yl]ethanone (PubChem CID 157364170) has the molecular formula C37H37FN4O3 and a molecular weight of 604.73 g/mol. Its IUPAC name is 2-[(3S,6S)-1-[(2-fluoro-6-methoxyphenyl)methyl]-6-[2-(6-methyl-3-pyridinyl)acetyl]piperidin-3-yl]-1-[3-(2-methyl-4-pyridinyl)-1H-isoindol-5-yl]ethanone.

Molecular Properties

Compound Name2-[(3S,6S)-1-[(2-fluoro-6-methoxyphenyl)methyl]-6-[2-(6-methyl-3-pyridinyl)acetyl]piperidin-3-yl]-1-[3-(2-methyl-4-pyridinyl)-1H-isoindol-5-yl]ethanone
PubChem CID157364170
Molecular FormulaC37H37FN4O3
Molecular Weight604.73 g/mol
Exact Mass604.28
IUPAC Name2-[(3S,6S)-1-[(2-fluoro-6-methoxyphenyl)methyl]-6-[2-(6-methyl-3-pyridinyl)acetyl]piperidin-3-yl]-1-[3-(2-methyl-4-pyridinyl)-1H-isoindol-5-yl]ethanone
SMILESCOc1cccc(F)c1CN1C[C@H](CC(=O)c2ccc3c(c2)C(c2ccnc(C)c2)=NC3)CC[C@H]1C(=O)Cc1ccc(C)nc1
InChIInChI=1S/C37H37FN4O3/c1-23-7-8-25(19-40-23)16-35(44)33-12-9-26(21-42(33)22-31-32(38)5-4-6-36(31)45-3)17-34(43)27-10-11-29-20-41-37(30(29)18-27)28-13-14-39-24(2)15-28/h4-8,10-11,13-15,18-19,26,33H,9,12,16-17,20-22H2,1-3H3/t26-,33-/m0/s1
InChIKeyBIZIPTSEYVQVHU-UBOZLPQGSA-N
XLogP6.26
TPSA84.75 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500604.73
LogP ≤ 56.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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

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Related Compounds

[(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-(2-pyridinylmethyl)-3-piperidinyl]methanone
CID 16189922
4-{(2,2-dimethyl-2,3-dihydro-1-benzofuran-7-yl)[4-(2-pyridinylmethyl)-1-piperazinyl]methyl}-N,N-diethylbenzamide
CID 10283821
2-(4,4'-Di-tert-butyl-2'-(5-fluoropyridin-2-yl)-5'-(furan-2-yl)-[1,1'-biphenyl]-2-yl)-3-fluoro-4-methylpyridine
CID 155908886
6,6'-(4,4'-Di-tert-butyl-5,5'-di(furan-2-yl)-[1,1'-biphenyl]-2,2'-diyl)bis(3-fluoropyridine)
CID 155908925
(5-Fluoro-2-methoxyphenyl)[1'-(2-pyridinylmethyl)-1,4'-bipiperidin-3-yl]methanone
CID 45235529
1-Cyclohexyl-4-[4-(6-fluoro-1-benzofuran-7-yl)piperidin-1-yl]-2-pyridin-2-ylbutan-1-one
CID 9868302
1-Cyclohexyl-4-[4-(4-fluoro-1-benzofuran-7-yl)piperidin-1-yl]-2-pyridin-2-ylbutan-1-one
CID 9911531
1-Cyclohexyl-4-[4-(5-fluoro-2-methyl-1-benzofuran-7-yl)piperidin-1-yl]-2-pyridin-2-ylbutan-1-one
CID 9912208
1-Cyclohexyl-4-[5-(5-fluoro-2-methyl-1-benzofuran-7-yl)-2,3,4,7-tetrahydroazepin-1-yl]-2-pyridin-2-ylbutan-1-one
CID 9912783
1-cyclohexyl-4-[4-(5-fluoro-2-methyl-1-benzofuran-7-yl)-3,6-dihydro-2H-pyridin-1-yl]-2-pyridin-2-ylbutan-1-one
CID 12044148
(E)-N-[(2S)-1-(4-benzylpiperazin-1-yl)-1-oxo-3-phenylpropan-2-yl]-3-(3-fluoro-4-methoxyphenyl)-N-[(4-pyridin-2-ylphenyl)methyl]prop-2-enamide
CID 16223799

Frequently Asked Questions

What is the IUPAC name of 2-[(3S,6S)-1-[(2-fluoro-6-methoxyphenyl)methyl]-6-[2-(6-methyl-3-pyridinyl)acetyl]piperidin-3-yl]-1-[3-(2-methyl-4-pyridinyl)-1H-isoindol-5-yl]ethanone?
The IUPAC name of 2-[(3S,6S)-1-[(2-fluoro-6-methoxyphenyl)methyl]-6-[2-(6-methyl-3-pyridinyl)acetyl]piperidin-3-yl]-1-[3-(2-methyl-4-pyridinyl)-1H-isoindol-5-yl]ethanone (CID 157364170) is 2-[(3S,6S)-1-[(2-fluoro-6-methoxyphenyl)methyl]-6-[2-(6-methyl-3-pyridinyl)acetyl]piperidin-3-yl]-1-[3-(2-methyl-4-pyridinyl)-1H-isoindol-5-yl]ethanone.
What is the SMILES notation for 2-[(3S,6S)-1-[(2-fluoro-6-methoxyphenyl)methyl]-6-[2-(6-methyl-3-pyridinyl)acetyl]piperidin-3-yl]-1-[3-(2-methyl-4-pyridinyl)-1H-isoindol-5-yl]ethanone?
The canonical SMILES for 2-[(3S,6S)-1-[(2-fluoro-6-methoxyphenyl)methyl]-6-[2-(6-methyl-3-pyridinyl)acetyl]piperidin-3-yl]-1-[3-(2-methyl-4-pyridinyl)-1H-isoindol-5-yl]ethanone is COc1cccc(F)c1CN1C[C@H](CC(=O)c2ccc3c(c2)C(c2ccnc(C)c2)=NC3)CC[C@H]1C(=O)Cc1ccc(C)nc1.
What is the InChIKey of 2-[(3S,6S)-1-[(2-fluoro-6-methoxyphenyl)methyl]-6-[2-(6-methyl-3-pyridinyl)acetyl]piperidin-3-yl]-1-[3-(2-methyl-4-pyridinyl)-1H-isoindol-5-yl]ethanone?
The InChIKey is BIZIPTSEYVQVHU-UBOZLPQGSA-N. The full InChI is InChI=1S/C37H37FN4O3/c1-23-7-8-25(19-40-23)16-35(44)33-12-9-26(21-42(33)22-31-32(38)5-4-6-36(31)45-3)17-34(43)27-10-11-29-20-41-37(30(29)18-27)28-13-14-39-24(2)15-28/h4-8,10-11,13-15,18-19,26,33H,9,12,16-17,20-22H2,1-3H3/t26-,33-/m0/s1.
What are the key properties of 2-[(3S,6S)-1-[(2-fluoro-6-methoxyphenyl)methyl]-6-[2-(6-methyl-3-pyridinyl)acetyl]piperidin-3-yl]-1-[3-(2-methyl-4-pyridinyl)-1H-isoindol-5-yl]ethanone?
2-[(3S,6S)-1-[(2-fluoro-6-methoxyphenyl)methyl]-6-[2-(6-methyl-3-pyridinyl)acetyl]piperidin-3-yl]-1-[3-(2-methyl-4-pyridinyl)-1H-isoindol-5-yl]ethanone has a molecular weight of 604.73 g/mol, XLogP of 6.26, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S,6S)-1-[(2-fluoro-6-methoxyphenyl)methyl]-6-[2-(6-methyl-3-pyridinyl)acetyl]piperidin-3-yl]-1-[3-(2-methyl-4-pyridinyl)-1H-isoindol-5-yl]ethanone is sourced from PubChem (CID 157364170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).