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

C37H37FN4O4 — CID 157264851

IUPAC2-[(3S,6S)-1-[(2-fluoro-6-methoxyphenyl)methyl]-6-[2-(4-methoxy-2-pyridinyl)acetyl]piperidin-3-yl]-1-[3-(2-methyl-4-pyridinyl)-1H-isoindol-5-yl]ethanone
SMILESCOc1ccnc(CC(=O)[C@@H]2CC[C@@H](CC(=O)c3ccc4c(c3)C(c3ccnc(C)c3)=NC4)CN2Cc2c(F)cccc2OC)c1
InChIInChI=1S/C37H37FN4O4/c1-23-15-26(11-13-39-23)37-30-17-25(8-9-27(30)20-41-37)34(43)16-24-7-10-33(35(44)19-28-18-29(45-2)12-14-40-28)42(21-24)22-31-32(38)5-4-6-36(31)46-3/h4-6,8-9,11-15,17-18,24,33H,7,10,16,19-22H2,1-3H3/t24-,33-/m0/s1
InChIKeyAXWMRLUAFVFYLV-RBBQXQBVSA-N
MW620.73 g/mol
LogP5.96
Rot. Bonds11

About 2-[(3S,6S)-1-[(2-fluoro-6-methoxyphenyl)methyl]-6-[2-(4-methoxy-2-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-(4-methoxy-2-pyridinyl)acetyl]piperidin-3-yl]-1-[3-(2-methyl-4-pyridinyl)-1H-isoindol-5-yl]ethanone (PubChem CID 157264851) has the molecular formula C37H37FN4O4 and a molecular weight of 620.73 g/mol. Its IUPAC name is 2-[(3S,6S)-1-[(2-fluoro-6-methoxyphenyl)methyl]-6-[2-(4-methoxy-2-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-(4-methoxy-2-pyridinyl)acetyl]piperidin-3-yl]-1-[3-(2-methyl-4-pyridinyl)-1H-isoindol-5-yl]ethanone
PubChem CID157264851
Molecular FormulaC37H37FN4O4
Molecular Weight620.73 g/mol
Exact Mass620.28
IUPAC Name2-[(3S,6S)-1-[(2-fluoro-6-methoxyphenyl)methyl]-6-[2-(4-methoxy-2-pyridinyl)acetyl]piperidin-3-yl]-1-[3-(2-methyl-4-pyridinyl)-1H-isoindol-5-yl]ethanone
SMILESCOc1ccnc(CC(=O)[C@@H]2CC[C@@H](CC(=O)c3ccc4c(c3)C(c3ccnc(C)c3)=NC4)CN2Cc2c(F)cccc2OC)c1
InChIInChI=1S/C37H37FN4O4/c1-23-15-26(11-13-39-23)37-30-17-25(8-9-27(30)20-41-37)34(43)16-24-7-10-33(35(44)19-28-18-29(45-2)12-14-40-28)42(21-24)22-31-32(38)5-4-6-36(31)46-3/h4-6,8-9,11-15,17-18,24,33H,7,10,16,19-22H2,1-3H3/t24-,33-/m0/s1
InChIKeyAXWMRLUAFVFYLV-RBBQXQBVSA-N
XLogP5.96
TPSA93.98 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500620.73
LogP ≤ 55.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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

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Launch Full Analysis

Related Compounds

(4-fluorophenyl)-[(3R,4S)-3-(2-methoxyphenyl)-3,4-dihydropyrrolo[1,2-a]pyrazin-4-yl]methanone
CID 162668771
1-Cyclohexyl-4-[4-(5-fluoro-2-methyl-1-benzofuran-7-yl)piperidin-1-yl]-2-pyridin-2-ylbutan-1-one
CID 9912208
1-(1-benzylpiperidin-4-yl)-4-[4-(4-fluoro-1-benzofuran-7-yl)-3,6-dihydro-2H-pyridin-1-yl]-2-pyridin-2-ylbutan-1-one
CID 22961018
2-[2-ethyl-6-[5-(4-fluorophenyl)-2-(2-methylbenzoyl)-3,4-dihydro-2H-pyrrol-3-yl]phenoxy]-1-pyridin-2-ylethanone
CID 58025820
4-[[(3S)-3-fluoro-4-[2-[6-[4-(4-methoxybenzoyl)piperidine-1-carbonyl]-3-pyridinyl]-2-oxoethyl]piperidin-1-yl]methyl]benzonitrile
CID 58073278
2-[1-[(3,5-Difluorophenyl)methyl]piperidin-4-yl]-1-[5-[4-(4-methoxybenzoyl)piperidine-1-carbonyl]-2-pyridinyl]ethanone
CID 58073321
2-[6-[(4-Fluorophenyl)methyl]-3-pyridinyl]-1-[6-[4-(4-methoxybenzoyl)piperidine-1-carbonyl]-3-pyridinyl]ethanone
CID 58073394
4-[[(3R,4R)-3-fluoro-4-[2-[6-[4-(4-methoxybenzoyl)piperidine-1-carbonyl]-3-pyridinyl]-2-oxoethyl]piperidin-1-yl]methyl]benzonitrile
CID 58073466
2-fluoro-4-[[(3S)-3-fluoro-4-[2-[6-[4-(4-methoxybenzoyl)piperidine-1-carbonyl]-3-pyridinyl]-2-oxoethyl]piperidin-1-yl]methyl]benzonitrile
CID 58073501
4-[[(3R)-3-fluoro-4-[2-[6-[4-(4-methoxybenzoyl)piperidine-1-carbonyl]-3-pyridinyl]-2-oxoethyl]piperidin-1-yl]methyl]benzonitrile
CID 58073526
2-[1-[(3,5-Difluorophenyl)methyl]piperidin-4-yl]-1-[6-[4-(4-methoxybenzoyl)piperidine-1-carbonyl]-3-pyridinyl]ethanone
CID 58073535
2-[6-(4-Fluorophenoxy)-3-pyridinyl]-1-[5-[4-(4-methylbenzoyl)piperidine-1-carbonyl]-2-pyridinyl]ethanone
CID 58073539

Frequently Asked Questions

What is the IUPAC name of 2-[(3S,6S)-1-[(2-fluoro-6-methoxyphenyl)methyl]-6-[2-(4-methoxy-2-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-(4-methoxy-2-pyridinyl)acetyl]piperidin-3-yl]-1-[3-(2-methyl-4-pyridinyl)-1H-isoindol-5-yl]ethanone (CID 157264851) is 2-[(3S,6S)-1-[(2-fluoro-6-methoxyphenyl)methyl]-6-[2-(4-methoxy-2-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-(4-methoxy-2-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-(4-methoxy-2-pyridinyl)acetyl]piperidin-3-yl]-1-[3-(2-methyl-4-pyridinyl)-1H-isoindol-5-yl]ethanone is COc1ccnc(CC(=O)[C@@H]2CC[C@@H](CC(=O)c3ccc4c(c3)C(c3ccnc(C)c3)=NC4)CN2Cc2c(F)cccc2OC)c1.
What is the InChIKey of 2-[(3S,6S)-1-[(2-fluoro-6-methoxyphenyl)methyl]-6-[2-(4-methoxy-2-pyridinyl)acetyl]piperidin-3-yl]-1-[3-(2-methyl-4-pyridinyl)-1H-isoindol-5-yl]ethanone?
The InChIKey is AXWMRLUAFVFYLV-RBBQXQBVSA-N. The full InChI is InChI=1S/C37H37FN4O4/c1-23-15-26(11-13-39-23)37-30-17-25(8-9-27(30)20-41-37)34(43)16-24-7-10-33(35(44)19-28-18-29(45-2)12-14-40-28)42(21-24)22-31-32(38)5-4-6-36(31)46-3/h4-6,8-9,11-15,17-18,24,33H,7,10,16,19-22H2,1-3H3/t24-,33-/m0/s1.
What are the key properties of 2-[(3S,6S)-1-[(2-fluoro-6-methoxyphenyl)methyl]-6-[2-(4-methoxy-2-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-(4-methoxy-2-pyridinyl)acetyl]piperidin-3-yl]-1-[3-(2-methyl-4-pyridinyl)-1H-isoindol-5-yl]ethanone has a molecular weight of 620.73 g/mol, XLogP of 5.96, 11 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S,6S)-1-[(2-fluoro-6-methoxyphenyl)methyl]-6-[2-(4-methoxy-2-pyridinyl)acetyl]piperidin-3-yl]-1-[3-(2-methyl-4-pyridinyl)-1H-isoindol-5-yl]ethanone is sourced from PubChem (CID 157264851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).