tert-butyl 4-[[6-[(dimethylamino)methyl]-5-[4-hydroxy-4-(methoxymethyl)piperidin-1-yl]-2-pyridinyl]amino]-7-(7-fluoroimidazo[1,2-a]pyridin-3-yl)-3-oxo-1H-isoindole-2-carboxylate

C35H42FN7O5 — CID 172576161

IUPACtert-butyl 4-[[6-[(dimethylamino)methyl]-5-[4-hydroxy-4-(methoxymethyl)piperidin-1-yl]-2-pyridinyl]amino]-7-(7-fluoroimidazo[1,2-a]pyridin-3-yl)-3-oxo-1H-isoindole-2-carboxylate
SMILESCOCC1(O)CCN(c2ccc(Nc3ccc(-c4cnc5cc(F)ccn45)c4c3C(=O)N(C(=O)OC(C)(C)C)C4)nc2CN(C)C)CC1
InChIInChI=1S/C35H42FN7O5/c1-34(2,3)48-33(45)43-19-24-23(28-18-37-30-17-22(36)11-14-42(28)30)7-8-25(31(24)32(43)44)38-29-10-9-27(26(39-29)20-40(4)5)41-15-12-35(46,13-16-41)21-47-6/h7-11,14,17-18,46H,12-13,15-16,19-21H2,1-6H3,(H,38,39)
InChIKeyJBVJNJKOWWLMMX-UHFFFAOYSA-N
MW659.76 g/mol
LogP5.21
Rot. Bonds8

About tert-butyl 4-[[6-[(dimethylamino)methyl]-5-[4-hydroxy-4-(methoxymethyl)piperidin-1-yl]-2-pyridinyl]amino]-7-(7-fluoroimidazo[1,2-a]pyridin-3-yl)-3-oxo-1H-isoindole-2-carboxylate

tert-butyl 4-[[6-[(dimethylamino)methyl]-5-[4-hydroxy-4-(methoxymethyl)piperidin-1-yl]-2-pyridinyl]amino]-7-(7-fluoroimidazo[1,2-a]pyridin-3-yl)-3-oxo-1H-isoindole-2-carboxylate (PubChem CID 172576161) has the molecular formula C35H42FN7O5 and a molecular weight of 659.76 g/mol. Its IUPAC name is tert-butyl 4-[[6-[(dimethylamino)methyl]-5-[4-hydroxy-4-(methoxymethyl)piperidin-1-yl]-2-pyridinyl]amino]-7-(7-fluoroimidazo[1,2-a]pyridin-3-yl)-3-oxo-1H-isoindole-2-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[[6-[(dimethylamino)methyl]-5-[4-hydroxy-4-(methoxymethyl)piperidin-1-yl]-2-pyridinyl]amino]-7-(7-fluoroimidazo[1,2-a]pyridin-3-yl)-3-oxo-1H-isoindole-2-carboxylate
PubChem CID172576161
Molecular FormulaC35H42FN7O5
Molecular Weight659.76 g/mol
Exact Mass659.32
IUPAC Nametert-butyl 4-[[6-[(dimethylamino)methyl]-5-[4-hydroxy-4-(methoxymethyl)piperidin-1-yl]-2-pyridinyl]amino]-7-(7-fluoroimidazo[1,2-a]pyridin-3-yl)-3-oxo-1H-isoindole-2-carboxylate
SMILESCOCC1(O)CCN(c2ccc(Nc3ccc(-c4cnc5cc(F)ccn45)c4c3C(=O)N(C(=O)OC(C)(C)C)C4)nc2CN(C)C)CC1
InChIInChI=1S/C35H42FN7O5/c1-34(2,3)48-33(45)43-19-24-23(28-18-37-30-17-22(36)11-14-42(28)30)7-8-25(31(24)32(43)44)38-29-10-9-27(26(39-29)20-40(4)5)41-15-12-35(46,13-16-41)21-47-6/h7-11,14,17-18,46H,12-13,15-16,19-21H2,1-6H3,(H,38,39)
InChIKeyJBVJNJKOWWLMMX-UHFFFAOYSA-N
XLogP5.21
TPSA124.77 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms48
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500659.76
LogP ≤ 55.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Analyze tert-butyl 4-[[6-[(dimethylamino)methyl]-5-[4-hydroxy-4-(methoxymethyl)piperidin-1-yl]-2-pyridinyl]amino]-7-(7-fluoroimidazo[1,2-a]pyridin-3-yl)-3-oxo-1H-isoindole-2-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

tert-butyl 4-[[5-[4-(2,2-dimethoxyethoxymethyl)-4-hydroxypiperidin-1-yl]-6-[(dimethylamino)methyl]-2-pyridinyl]amino]-7-(7-fluoroimidazo[1,2-a]pyridin-3-yl)-3-oxo-1H-isoindole-2-carboxylate;ethane
CID 172576139
tert-butyl 4-[[6-[(dimethylamino)methyl]-4-(oxan-4-yl)-2-pyridinyl]amino]-7-(7-fluoroimidazo[1,2-a]pyridin-3-yl)-3-oxo-1H-isoindole-2-carboxylate
CID 167458777
7-[[6-[(dimethylamino)methyl]-5-(3-hydroxypiperidin-1-yl)-2-pyridinyl]amino]-4-(7-fluoroimidazo[1,2-a]pyridin-3-yl)-2,3-dihydroisoindol-1-one
CID 156652082
methyl 3-[[6-[(dimethylamino)methyl]-5-morpholin-4-yl-2-pyridinyl]amino]-6-(7-fluoroimidazo[1,2-a]pyridin-3-yl)pyridine-2-carboxylate
CID 177261880
tert-butyl 7-(7-fluoroimidazo[1,2-a]pyridin-3-yl)-4-[[5-[(1R)-1-morpholin-4-ylethyl]-2-pyridinyl]amino]-3-oxo-1H-isoindole-2-carboxylate;tert-butyl 7-(7-fluoroimidazo[1,2-a]pyridin-3-yl)-4-[[5-[(1S)-1-morpholin-4-ylethyl]-2-pyridinyl]amino]-3-oxo-1H-isoindole-2-carboxylate;tert-butyl 7-(7-fluoroimidazo[1,2-a]pyridin-3-yl)-4-[[5-(1-morpholin-4-ylethyl)-2-pyridinyl]amino]-3-oxo-1H-isoindole-2-carboxylate;4-(7-fluoroimidazo[1,2-a]pyridin-3-yl)-7-[[5-[(1R)-1-morpholin-4-ylethyl]-2-pyridinyl]amino]-2,3-dihydroisoindol-1-one;4-(7-fluoroimidazo[1,2-a]pyridin-3-yl)-7-[[5-[(1S)-1-morpholin-4-ylethyl]-2-pyridinyl]amino]-2,3-dihydroisoindol-1-one;methane;2-methylpropane;molecular hydrogen
CID 162124932
4-[3-[(dimethylamino)methyl]-4-[4-hydroxy-4-(methoxymethyl)piperidin-1-yl]anilino]-7-(7-fluoroimidazo[1,2-a]pyridin-3-yl)-1,2-dihydropyrrolo[3,4-c]pyridin-3-one
CID 165400197
[5-(7-fluoroimidazo[1,2-a]pyridin-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonyl]-2,11-diazatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-9-yl]boronic acid
CID 165400838
[7-[[6-[(dimethylamino)methyl]-2-pyridinyl]amino]-2-[(2-methylpropan-2-yl)oxycarbonyl]-1-oxo-3H-isoindol-4-yl]boronic acid
CID 178156263
tert-butyl 4-[[6-[[2,2-difluoroethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-5-(oxolan-3-yl)-2-pyridinyl]amino]-7-(7-fluoroimidazo[1,2-a]pyridin-3-yl)-3-oxo-1H-isoindole-2-carboxylate;tert-butyl 4-[[6-[[2,2-difluoroethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-5-[(3R)-oxolan-3-yl]-2-pyridinyl]amino]-7-(7-fluoroimidazo[1,2-a]pyridin-3-yl)-3-oxo-1H-isoindole-2-carboxylate;tert-butyl 4-[[6-[[2,2-difluoroethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-5-[(3S)-oxolan-3-yl]-2-pyridinyl]amino]-7-(7-fluoroimidazo[1,2-a]pyridin-3-yl)-3-oxo-1H-isoindole-2-carboxylate;7-[[6-[(2,2-difluoroethylamino)methyl]-5-[(3R)-oxolan-3-yl]-2-pyridinyl]amino]-4-(7-fluoroimidazo[1,2-a]pyridin-3-yl)-2,3-dihydroisoindol-1-one;7-[[6-[(2,2-difluoroethylamino)methyl]-5-[(3S)-oxolan-3-yl]-2-pyridinyl]amino]-4-(7-fluoroimidazo[1,2-a]pyridin-3-yl)-2,3-dihydroisoindol-1-one;7-[[6-[[2,2-difluoroethyl(methyl)amino]methyl]-5-[(3R)-oxolan-3-yl]-2-pyridinyl]amino]-4-(7-fluoroimidazo[1,2-a]pyridin-3-yl)-2,3-dihydroisoindol-1-one;7-[[6-[[2,2-difluoroethyl(methyl)amino]methyl]-5-[(3S)-oxolan-3-yl]-2-pyridinyl]amino]-4-(7-fluoroimidazo[1,2-a]pyridin-3-yl)-2,3-dihydroisoindol-1-one;methane;2-methylpropane
CID 159236494
tert-butyl 7-chloro-4-[[5-[2-(1-hydroxyethyl)morpholin-4-yl]-2-pyridinyl]amino]-3-oxo-1H-isoindole-2-carboxylate;tert-butyl 7-(7-fluoroimidazo[1,2-a]pyridin-3-yl)-4-[[5-[2-(1-hydroxyethyl)morpholin-4-yl]-2-pyridinyl]amino]-3-oxo-1H-isoindole-2-carboxylate;tert-butyl 4-[[5-[2-(1-hydroxyethyl)morpholin-4-yl]-2-pyridinyl]amino]-3-oxo-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-isoindole-2-carboxylate;7-fluoro-3-iodoimidazo[1,2-a]pyridine
CID 159049271
7-[[6-[(dimethylamino)methyl]-5-[(3R)-3-hydroxypiperidin-1-yl]-2-pyridinyl]amino]-4-(7-fluoroimidazo[1,2-a]pyridin-3-yl)-2,3-dihydroinden-1-one;7-[[6-[(dimethylamino)methyl]-5-[(3R)-oxolan-3-yl]oxy-2-pyridinyl]amino]-4-(7-fluoroimidazo[1,2-a]pyridin-3-yl)-2,3-dihydroinden-1-one;7-[[6-[(dimethylamino)methyl]-5-[(3R)-oxolan-3-yl]-2-pyridinyl]amino]-4-(7-fluoroimidazo[1,2-a]pyridin-3-yl)-2,3-dihydroinden-1-one
CID 161223093
tert-butyl 4-amino-7-chloro-3-oxo-1H-isoindole-2-carboxylate;tert-butyl 7-chloro-4-[[5-(3-hydroxyoxolan-3-yl)-2-pyridinyl]amino]-3-oxo-1H-isoindole-2-carboxylate;bis(tert-butyl 7-(7-fluoroimidazo[1,2-a]pyridin-3-yl)-4-[[5-(3-hydroxyoxolan-3-yl)-2-pyridinyl]amino]-3-oxo-1H-isoindole-2-carboxylate);tert-butyl 7-(7-fluoroimidazo[1,2-a]pyridin-3-yl)-4-[[5-[(3S)-3-hydroxyoxolan-3-yl]-2-pyridinyl]amino]-3-oxo-1H-isoindole-2-carboxylate;tert-butyl 7-(7-fluoroimidazo[1,2-a]pyridin-3-yl)-4-[[5-[(3R)-3-hydroxyoxolan-3-yl]-2-pyridinyl]amino]-3-oxo-1H-isoindole-2-carboxylate;tert-butyl 4-[[5-(3-hydroxyoxolan-3-yl)-2-pyridinyl]amino]-3-oxo-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-isoindole-2-carboxylate;3-(6-chloro-3-pyridinyl)oxolan-3-ol;7-fluoro-3-iodoimidazo[1,2-a]pyridine
CID 158168365

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[6-[(dimethylamino)methyl]-5-[4-hydroxy-4-(methoxymethyl)piperidin-1-yl]-2-pyridinyl]amino]-7-(7-fluoroimidazo[1,2-a]pyridin-3-yl)-3-oxo-1H-isoindole-2-carboxylate?
The IUPAC name of tert-butyl 4-[[6-[(dimethylamino)methyl]-5-[4-hydroxy-4-(methoxymethyl)piperidin-1-yl]-2-pyridinyl]amino]-7-(7-fluoroimidazo[1,2-a]pyridin-3-yl)-3-oxo-1H-isoindole-2-carboxylate (CID 172576161) is tert-butyl 4-[[6-[(dimethylamino)methyl]-5-[4-hydroxy-4-(methoxymethyl)piperidin-1-yl]-2-pyridinyl]amino]-7-(7-fluoroimidazo[1,2-a]pyridin-3-yl)-3-oxo-1H-isoindole-2-carboxylate.
What is the SMILES notation for tert-butyl 4-[[6-[(dimethylamino)methyl]-5-[4-hydroxy-4-(methoxymethyl)piperidin-1-yl]-2-pyridinyl]amino]-7-(7-fluoroimidazo[1,2-a]pyridin-3-yl)-3-oxo-1H-isoindole-2-carboxylate?
The canonical SMILES for tert-butyl 4-[[6-[(dimethylamino)methyl]-5-[4-hydroxy-4-(methoxymethyl)piperidin-1-yl]-2-pyridinyl]amino]-7-(7-fluoroimidazo[1,2-a]pyridin-3-yl)-3-oxo-1H-isoindole-2-carboxylate is COCC1(O)CCN(c2ccc(Nc3ccc(-c4cnc5cc(F)ccn45)c4c3C(=O)N(C(=O)OC(C)(C)C)C4)nc2CN(C)C)CC1.
What is the InChIKey of tert-butyl 4-[[6-[(dimethylamino)methyl]-5-[4-hydroxy-4-(methoxymethyl)piperidin-1-yl]-2-pyridinyl]amino]-7-(7-fluoroimidazo[1,2-a]pyridin-3-yl)-3-oxo-1H-isoindole-2-carboxylate?
The InChIKey is JBVJNJKOWWLMMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H42FN7O5/c1-34(2,3)48-33(45)43-19-24-23(28-18-37-30-17-22(36)11-14-42(28)30)7-8-25(31(24)32(43)44)38-29-10-9-27(26(39-29)20-40(4)5)41-15-12-35(46,13-16-41)21-47-6/h7-11,14,17-18,46H,12-13,15-16,19-21H2,1-6H3,(H,38,39).
What are the key properties of tert-butyl 4-[[6-[(dimethylamino)methyl]-5-[4-hydroxy-4-(methoxymethyl)piperidin-1-yl]-2-pyridinyl]amino]-7-(7-fluoroimidazo[1,2-a]pyridin-3-yl)-3-oxo-1H-isoindole-2-carboxylate?
tert-butyl 4-[[6-[(dimethylamino)methyl]-5-[4-hydroxy-4-(methoxymethyl)piperidin-1-yl]-2-pyridinyl]amino]-7-(7-fluoroimidazo[1,2-a]pyridin-3-yl)-3-oxo-1H-isoindole-2-carboxylate has a molecular weight of 659.76 g/mol, XLogP of 5.21, 8 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[[6-[(dimethylamino)methyl]-5-[4-hydroxy-4-(methoxymethyl)piperidin-1-yl]-2-pyridinyl]amino]-7-(7-fluoroimidazo[1,2-a]pyridin-3-yl)-3-oxo-1H-isoindole-2-carboxylate is sourced from PubChem (CID 172576161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).