tert-butyl 4-[[6-[(dimethylamino)methyl]-5-(1-methyl-2-oxopiperidin-4-yl)-2-pyridinyl]amino]-7-(10-oxa-5,6-diazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-3-yl)-3-oxo-1H-isoindole-2-carboxylate

C36H39N7O5 — CID 176836759

IUPACtert-butyl 4-[[6-[(dimethylamino)methyl]-5-(1-methyl-2-oxopiperidin-4-yl)-2-pyridinyl]amino]-7-(10-oxa-5,6-diazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-3-yl)-3-oxo-1H-isoindole-2-carboxylate
SMILESCN(C)Cc1nc(Nc2ccc(-c3cnn4ccc5occc5c34)c3c2C(=O)N(C(=O)OC(C)(C)C)C3)ccc1C1CCN(C)C(=O)C1
InChIInChI=1S/C36H39N7O5/c1-36(2,3)48-35(46)42-19-26-23(25-18-37-43-15-12-29-24(33(25)43)13-16-47-29)7-9-27(32(26)34(42)45)38-30-10-8-22(28(39-30)20-40(4)5)21-11-14-41(6)31(44)17-21/h7-10,12-13,15-16,18,21H,11,14,17,19-20H2,1-6H3,(H,38,39)
InChIKeyJOPDFLWBMCPADM-UHFFFAOYSA-N
MW649.75 g/mol
LogP6.17
Rot. Bonds6

About tert-butyl 4-[[6-[(dimethylamino)methyl]-5-(1-methyl-2-oxopiperidin-4-yl)-2-pyridinyl]amino]-7-(10-oxa-5,6-diazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-3-yl)-3-oxo-1H-isoindole-2-carboxylate

tert-butyl 4-[[6-[(dimethylamino)methyl]-5-(1-methyl-2-oxopiperidin-4-yl)-2-pyridinyl]amino]-7-(10-oxa-5,6-diazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-3-yl)-3-oxo-1H-isoindole-2-carboxylate (PubChem CID 176836759) has the molecular formula C36H39N7O5 and a molecular weight of 649.75 g/mol. Its IUPAC name is tert-butyl 4-[[6-[(dimethylamino)methyl]-5-(1-methyl-2-oxopiperidin-4-yl)-2-pyridinyl]amino]-7-(10-oxa-5,6-diazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-3-yl)-3-oxo-1H-isoindole-2-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[[6-[(dimethylamino)methyl]-5-(1-methyl-2-oxopiperidin-4-yl)-2-pyridinyl]amino]-7-(10-oxa-5,6-diazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-3-yl)-3-oxo-1H-isoindole-2-carboxylate
PubChem CID176836759
Molecular FormulaC36H39N7O5
Molecular Weight649.75 g/mol
Exact Mass649.30
IUPAC Nametert-butyl 4-[[6-[(dimethylamino)methyl]-5-(1-methyl-2-oxopiperidin-4-yl)-2-pyridinyl]amino]-7-(10-oxa-5,6-diazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-3-yl)-3-oxo-1H-isoindole-2-carboxylate
SMILESCN(C)Cc1nc(Nc2ccc(-c3cnn4ccc5occc5c34)c3c2C(=O)N(C(=O)OC(C)(C)C)C3)ccc1C1CCN(C)C(=O)C1
InChIInChI=1S/C36H39N7O5/c1-36(2,3)48-35(46)42-19-26-23(25-18-37-43-15-12-29-24(33(25)43)13-16-47-29)7-9-27(32(26)34(42)45)38-30-10-8-22(28(39-30)20-40(4)5)21-11-14-41(6)31(44)17-21/h7-10,12-13,15-16,18,21H,11,14,17,19-20H2,1-6H3,(H,38,39)
InChIKeyJOPDFLWBMCPADM-UHFFFAOYSA-N
XLogP6.17
TPSA125.52 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500649.75
LogP ≤ 56.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze tert-butyl 4-[[6-[(dimethylamino)methyl]-5-(1-methyl-2-oxopiperidin-4-yl)-2-pyridinyl]amino]-7-(10-oxa-5,6-diazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-3-yl)-3-oxo-1H-isoindole-2-carboxylate with MolForge

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Related Compounds

7-[[6-[(dimethylamino)methyl]-5-(1-methylpiperidin-4-yl)-2-pyridinyl]amino]-4-(10-oxa-5,6-diazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-3-yl)-2,3-dihydroisoindol-1-one
CID 176836867
tert-butyl 4-[[6-[(dimethylamino)methyl]-5-(oxan-4-yl)-2-pyridinyl]amino]-3-oxo-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-isoindole-2-carboxylate
CID 156652453
[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-[(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
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
tert-butyl 4-[[6-[[2,2-difluoroethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-5-(oxolan-3-yl)-2-pyridinyl]amino]-3-oxo-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-isoindole-2-carboxylate
CID 156660983
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 N-[6-[(dimethylamino)methyl]-5-(3-oxocyclopentyl)-2-pyridinyl]carbamate;ethane
CID 167458764
tert-butyl 7-bromo-4-chloro-1-oxo-3H-pyrrolo[3,4-c]pyridine-2-carboxylate;tert-butyl 4-chloro-7-[[6-[(dimethylamino)methyl]-5-(oxolan-3-yl)-2-pyridinyl]amino]-1-oxo-3H-pyrrolo[3,4-c]pyridine-2-carboxylate;bis(tert-butyl 7-[[6-[(dimethylamino)methyl]-5-(oxolan-3-yl)-2-pyridinyl]amino]-4-(1-methylpyrrolo[2,3-b]pyridin-4-yl)-1-oxo-3H-pyrrolo[3,4-c]pyridine-2-carboxylate);tert-butyl 7-[[6-[(dimethylamino)methyl]-5-[(3R)-oxolan-3-yl]-2-pyridinyl]amino]-4-(1-methylpyrrolo[2,3-b]pyridin-4-yl)-1-oxo-3H-pyrrolo[3,4-c]pyridine-2-carboxylate;tert-butyl 7-[[6-[(dimethylamino)methyl]-5-[(3S)-oxolan-3-yl]-2-pyridinyl]amino]-4-(1-methylpyrrolo[2,3-b]pyridin-4-yl)-1-oxo-3H-pyrrolo[3,4-c]pyridine-2-carboxylate;6-[(dimethylamino)methyl]-5-(oxolan-3-yl)pyridin-2-amine;7-[[6-[(dimethylamino)methyl]-5-[(3R)-oxolan-3-yl]-2-pyridinyl]amino]-4-(1-methylpyrrolo[2,3-b]pyridin-4-yl)-2,3-dihydropyrrolo[3,4-c]pyridin-1-one;7-[[6-[(dimethylamino)methyl]-5-[(3S)-oxolan-3-yl]-2-pyridinyl]amino]-4-(1-methylpyrrolo[2,3-b]pyridin-4-yl)-2,3-dihydropyrrolo[3,4-c]pyridin-1-one;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridine
CID 162150077
tert-butyl 2-[[2-[(2-methylpropan-2-yl)oxycarbonyl]-3-oxo-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-isoindol-4-yl]amino]-5,6,8,9-tetrahydropyrido[2,3-d]azepine-7-carboxylate
CID 167432933
tert-butyl 7-chloro-4-[[5-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-2-pyridinyl]amino]-3-oxo-1H-isoindole-2-carboxylate
CID 164926989
7-[[6-[(dimethylamino)methyl]-5-[(3S)-oxolan-3-yl]-2-pyridinyl]amino]-4-(2-methyl-4-pyridinyl)-2,3-dihydroisoindol-1-one
CID 176836675

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[6-[(dimethylamino)methyl]-5-(1-methyl-2-oxopiperidin-4-yl)-2-pyridinyl]amino]-7-(10-oxa-5,6-diazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-3-yl)-3-oxo-1H-isoindole-2-carboxylate?
The IUPAC name of tert-butyl 4-[[6-[(dimethylamino)methyl]-5-(1-methyl-2-oxopiperidin-4-yl)-2-pyridinyl]amino]-7-(10-oxa-5,6-diazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-3-yl)-3-oxo-1H-isoindole-2-carboxylate (CID 176836759) is tert-butyl 4-[[6-[(dimethylamino)methyl]-5-(1-methyl-2-oxopiperidin-4-yl)-2-pyridinyl]amino]-7-(10-oxa-5,6-diazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-3-yl)-3-oxo-1H-isoindole-2-carboxylate.
What is the SMILES notation for tert-butyl 4-[[6-[(dimethylamino)methyl]-5-(1-methyl-2-oxopiperidin-4-yl)-2-pyridinyl]amino]-7-(10-oxa-5,6-diazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-3-yl)-3-oxo-1H-isoindole-2-carboxylate?
The canonical SMILES for tert-butyl 4-[[6-[(dimethylamino)methyl]-5-(1-methyl-2-oxopiperidin-4-yl)-2-pyridinyl]amino]-7-(10-oxa-5,6-diazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-3-yl)-3-oxo-1H-isoindole-2-carboxylate is CN(C)Cc1nc(Nc2ccc(-c3cnn4ccc5occc5c34)c3c2C(=O)N(C(=O)OC(C)(C)C)C3)ccc1C1CCN(C)C(=O)C1.
What is the InChIKey of tert-butyl 4-[[6-[(dimethylamino)methyl]-5-(1-methyl-2-oxopiperidin-4-yl)-2-pyridinyl]amino]-7-(10-oxa-5,6-diazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-3-yl)-3-oxo-1H-isoindole-2-carboxylate?
The InChIKey is JOPDFLWBMCPADM-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H39N7O5/c1-36(2,3)48-35(46)42-19-26-23(25-18-37-43-15-12-29-24(33(25)43)13-16-47-29)7-9-27(32(26)34(42)45)38-30-10-8-22(28(39-30)20-40(4)5)21-11-14-41(6)31(44)17-21/h7-10,12-13,15-16,18,21H,11,14,17,19-20H2,1-6H3,(H,38,39).
What are the key properties of tert-butyl 4-[[6-[(dimethylamino)methyl]-5-(1-methyl-2-oxopiperidin-4-yl)-2-pyridinyl]amino]-7-(10-oxa-5,6-diazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-3-yl)-3-oxo-1H-isoindole-2-carboxylate?
tert-butyl 4-[[6-[(dimethylamino)methyl]-5-(1-methyl-2-oxopiperidin-4-yl)-2-pyridinyl]amino]-7-(10-oxa-5,6-diazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-3-yl)-3-oxo-1H-isoindole-2-carboxylate has a molecular weight of 649.75 g/mol, XLogP of 6.17, 6 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[[6-[(dimethylamino)methyl]-5-(1-methyl-2-oxopiperidin-4-yl)-2-pyridinyl]amino]-7-(10-oxa-5,6-diazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-3-yl)-3-oxo-1H-isoindole-2-carboxylate is sourced from PubChem (CID 176836759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).