[1-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-7-pyridin-4-ylisoquinolin-4-yl]boronic acid

C24H28BN3O6 — CID 165400857

IUPAC[1-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-7-pyridin-4-ylisoquinolin-4-yl]boronic acid
SMILESCC(C)(C)OC(=O)N(C(=O)OC(C)(C)C)c1ncc(B(O)O)c2ccc(-c3ccncc3)cc12
InChIInChI=1S/C24H28BN3O6/c1-23(2,3)33-21(29)28(22(30)34-24(4,5)6)20-18-13-16(15-9-11-26-12-10-15)7-8-17(18)19(14-27-20)25(31)32/h7-14,31-32H,1-6H3
InChIKeyJBXAWJNVCBLQIF-UHFFFAOYSA-N
MW465.32 g/mol
LogP3.65
Rot. Bonds3

About [1-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-7-pyridin-4-ylisoquinolin-4-yl]boronic acid

[1-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-7-pyridin-4-ylisoquinolin-4-yl]boronic acid (PubChem CID 165400857) has the molecular formula C24H28BN3O6 and a molecular weight of 465.32 g/mol. Its IUPAC name is [1-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-7-pyridin-4-ylisoquinolin-4-yl]boronic acid.

Molecular Properties

Compound Name[1-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-7-pyridin-4-ylisoquinolin-4-yl]boronic acid
PubChem CID165400857
Molecular FormulaC24H28BN3O6
Molecular Weight465.32 g/mol
Exact Mass465.21
IUPAC Name[1-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-7-pyridin-4-ylisoquinolin-4-yl]boronic acid
SMILESCC(C)(C)OC(=O)N(C(=O)OC(C)(C)C)c1ncc(B(O)O)c2ccc(-c3ccncc3)cc12
InChIInChI=1S/C24H28BN3O6/c1-23(2,3)33-21(29)28(22(30)34-24(4,5)6)20-18-13-16(15-9-11-26-12-10-15)7-8-17(18)19(14-27-20)25(31)32/h7-14,31-32H,1-6H3
InChIKeyJBXAWJNVCBLQIF-UHFFFAOYSA-N
XLogP3.65
TPSA122.08 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.32
LogP ≤ 53.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

(4-borono-7-pyridin-4-ylisoquinolin-1-yl)-[(2-methylpropan-2-yl)oxycarbonyl]carbamic acid
CID 175803605
tert-butyl N-[7-chloro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)isoquinolin-1-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
CID 175803529
tert-butyl N-(7-methylisoquinolin-1-yl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
CID 58972974
tert-butyl N-acetyl-N-pyridin-4-ylcarbamate
CID 69108647
tert-butyl N-(3,5-dibromo-2-pyridinyl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
CID 73213746
tert-butyl N-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-pyridin-4-ylphenyl]carbamate
CID 58164084
[2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrimidin-5-yl]boronic acid
CID 66545386
tert-butyl N-[6-(2-aminoethyl)isoquinolin-1-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
CID 154608024
[4-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]boronic acid
CID 176759154
ditert-butyl 4-pyridin-4-ylpyridine-2,6-dicarboxylate
CID 130276187
tert-butyl N-[(2-methylpropan-2-yl)oxycarbonyl]-N-quinazolin-4-ylcarbamate
CID 174779366
tert-butyl N-[(2R)-2-amino-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanoyl]-N-(4-pyridin-4-ylphenyl)carbamate
CID 69081403

Frequently Asked Questions

What is the IUPAC name of [1-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-7-pyridin-4-ylisoquinolin-4-yl]boronic acid?
The IUPAC name of [1-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-7-pyridin-4-ylisoquinolin-4-yl]boronic acid (CID 165400857) is [1-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-7-pyridin-4-ylisoquinolin-4-yl]boronic acid.
What is the SMILES notation for [1-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-7-pyridin-4-ylisoquinolin-4-yl]boronic acid?
The canonical SMILES for [1-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-7-pyridin-4-ylisoquinolin-4-yl]boronic acid is CC(C)(C)OC(=O)N(C(=O)OC(C)(C)C)c1ncc(B(O)O)c2ccc(-c3ccncc3)cc12.
What is the InChIKey of [1-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-7-pyridin-4-ylisoquinolin-4-yl]boronic acid?
The InChIKey is JBXAWJNVCBLQIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28BN3O6/c1-23(2,3)33-21(29)28(22(30)34-24(4,5)6)20-18-13-16(15-9-11-26-12-10-15)7-8-17(18)19(14-27-20)25(31)32/h7-14,31-32H,1-6H3.
What are the key properties of [1-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-7-pyridin-4-ylisoquinolin-4-yl]boronic acid?
[1-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-7-pyridin-4-ylisoquinolin-4-yl]boronic acid has a molecular weight of 465.32 g/mol, XLogP of 3.65, 3 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-7-pyridin-4-ylisoquinolin-4-yl]boronic acid is sourced from PubChem (CID 165400857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).