[7-[[6-[(dimethylamino)methyl]-2-pyridinyl]amino]-2-[(2-methylpropan-2-yl)oxycarbonyl]-1-oxo-3H-isoindol-4-yl]boronic acid

C21H27BN4O5 — CID 178156263

IUPAC[7-[[6-[(dimethylamino)methyl]-2-pyridinyl]amino]-2-[(2-methylpropan-2-yl)oxycarbonyl]-1-oxo-3H-isoindol-4-yl]boronic acid
SMILESCN(C)Cc1cccc(Nc2ccc(B(O)O)c3c2C(=O)N(C(=O)OC(C)(C)C)C3)n1
InChIInChI=1S/C21H27BN4O5/c1-21(2,3)31-20(28)26-12-14-15(22(29)30)9-10-16(18(14)19(26)27)24-17-8-6-7-13(23-17)11-25(4)5/h6-10,29-30H,11-12H2,1-5H3,(H,23,24)
InChIKeyPQQIMRNHICETFU-UHFFFAOYSA-N
MW426.28 g/mol
LogP1.46
Rot. Bonds5

About [7-[[6-[(dimethylamino)methyl]-2-pyridinyl]amino]-2-[(2-methylpropan-2-yl)oxycarbonyl]-1-oxo-3H-isoindol-4-yl]boronic acid

[7-[[6-[(dimethylamino)methyl]-2-pyridinyl]amino]-2-[(2-methylpropan-2-yl)oxycarbonyl]-1-oxo-3H-isoindol-4-yl]boronic acid (PubChem CID 178156263) has the molecular formula C21H27BN4O5 and a molecular weight of 426.28 g/mol. Its IUPAC name is [7-[[6-[(dimethylamino)methyl]-2-pyridinyl]amino]-2-[(2-methylpropan-2-yl)oxycarbonyl]-1-oxo-3H-isoindol-4-yl]boronic acid.

Molecular Properties

Compound Name[7-[[6-[(dimethylamino)methyl]-2-pyridinyl]amino]-2-[(2-methylpropan-2-yl)oxycarbonyl]-1-oxo-3H-isoindol-4-yl]boronic acid
PubChem CID178156263
Molecular FormulaC21H27BN4O5
Molecular Weight426.28 g/mol
Exact Mass426.21
IUPAC Name[7-[[6-[(dimethylamino)methyl]-2-pyridinyl]amino]-2-[(2-methylpropan-2-yl)oxycarbonyl]-1-oxo-3H-isoindol-4-yl]boronic acid
SMILESCN(C)Cc1cccc(Nc2ccc(B(O)O)c3c2C(=O)N(C(=O)OC(C)(C)C)C3)n1
InChIInChI=1S/C21H27BN4O5/c1-21(2,3)31-20(28)26-12-14-15(22(29)30)9-10-16(18(14)19(26)27)24-17-8-6-7-13(23-17)11-25(4)5/h6-10,29-30H,11-12H2,1-5H3,(H,23,24)
InChIKeyPQQIMRNHICETFU-UHFFFAOYSA-N
XLogP1.46
TPSA115.23 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.28
LogP ≤ 51.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Analyze [7-[[6-[(dimethylamino)methyl]-2-pyridinyl]amino]-2-[(2-methylpropan-2-yl)oxycarbonyl]-1-oxo-3H-isoindol-4-yl]boronic acid with MolForge

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Launch Full Analysis

Related Compounds

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
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 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 N-[6-[(dimethylamino)methyl]-2-pyridinyl]carbamate
CID 178156276
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
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 7-bromo-3-oxo-1H-isoindole-2-carboxylate
CID 86593478
tert-butyl 5-[(dimethylamino)methyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 20825953
tert-butyl 2-[[6-[[bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]methyl]-2-pyridinyl]methyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]acetate
CID 91140036
tert-butyl 4-chloro-7-[[5-[2-(2-hydroxypropan-2-yl)morpholin-4-yl]-2-pyridinyl]amino]-1-oxo-3H-pyrrolo[3,4-c]pyridine-2-carboxylate
CID 164926719
tert-butyl 4-[(3Z)-3-[2-(dimethylamino)ethylidene]-2-oxopyrrolidin-1-yl]-1,3-dihydroisoindole-2-carboxylate
CID 172613958

Frequently Asked Questions

What is the IUPAC name of [7-[[6-[(dimethylamino)methyl]-2-pyridinyl]amino]-2-[(2-methylpropan-2-yl)oxycarbonyl]-1-oxo-3H-isoindol-4-yl]boronic acid?
The IUPAC name of [7-[[6-[(dimethylamino)methyl]-2-pyridinyl]amino]-2-[(2-methylpropan-2-yl)oxycarbonyl]-1-oxo-3H-isoindol-4-yl]boronic acid (CID 178156263) is [7-[[6-[(dimethylamino)methyl]-2-pyridinyl]amino]-2-[(2-methylpropan-2-yl)oxycarbonyl]-1-oxo-3H-isoindol-4-yl]boronic acid.
What is the SMILES notation for [7-[[6-[(dimethylamino)methyl]-2-pyridinyl]amino]-2-[(2-methylpropan-2-yl)oxycarbonyl]-1-oxo-3H-isoindol-4-yl]boronic acid?
The canonical SMILES for [7-[[6-[(dimethylamino)methyl]-2-pyridinyl]amino]-2-[(2-methylpropan-2-yl)oxycarbonyl]-1-oxo-3H-isoindol-4-yl]boronic acid is CN(C)Cc1cccc(Nc2ccc(B(O)O)c3c2C(=O)N(C(=O)OC(C)(C)C)C3)n1.
What is the InChIKey of [7-[[6-[(dimethylamino)methyl]-2-pyridinyl]amino]-2-[(2-methylpropan-2-yl)oxycarbonyl]-1-oxo-3H-isoindol-4-yl]boronic acid?
The InChIKey is PQQIMRNHICETFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27BN4O5/c1-21(2,3)31-20(28)26-12-14-15(22(29)30)9-10-16(18(14)19(26)27)24-17-8-6-7-13(23-17)11-25(4)5/h6-10,29-30H,11-12H2,1-5H3,(H,23,24).
What are the key properties of [7-[[6-[(dimethylamino)methyl]-2-pyridinyl]amino]-2-[(2-methylpropan-2-yl)oxycarbonyl]-1-oxo-3H-isoindol-4-yl]boronic acid?
[7-[[6-[(dimethylamino)methyl]-2-pyridinyl]amino]-2-[(2-methylpropan-2-yl)oxycarbonyl]-1-oxo-3H-isoindol-4-yl]boronic acid has a molecular weight of 426.28 g/mol, XLogP of 1.46, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [7-[[6-[(dimethylamino)methyl]-2-pyridinyl]amino]-2-[(2-methylpropan-2-yl)oxycarbonyl]-1-oxo-3H-isoindol-4-yl]boronic acid is sourced from PubChem (CID 178156263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).