tert-butyl N-tert-butyl-N-[1-[7-chloro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)isoquinolin-1-yl]-2-methylpropan-2-yl]oxycarbonylcarbamate

C29H42BClN2O6 — CID 165400854

IUPACtert-butyl N-tert-butyl-N-[1-[7-chloro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)isoquinolin-1-yl]-2-methylpropan-2-yl]oxycarbonylcarbamate
SMILESCC(C)(C)OC(=O)N(C(=O)OC(C)(C)Cc1ncc(B2OC(C)(C)C(C)(C)O2)c2ccc(Cl)cc12)C(C)(C)C
InChIInChI=1S/C29H42BClN2O6/c1-25(2,3)33(23(34)36-26(4,5)6)24(35)37-27(7,8)16-22-20-15-18(31)13-14-19(20)21(17-32-22)30-38-28(9,10)29(11,12)39-30/h13-15,17H,16H2,1-12H3
InChIKeyHHVIJPZYRFFVLL-UHFFFAOYSA-N
MW560.93 g/mol
LogP6.68
Rot. Bonds4

About tert-butyl N-tert-butyl-N-[1-[7-chloro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)isoquinolin-1-yl]-2-methylpropan-2-yl]oxycarbonylcarbamate

tert-butyl N-tert-butyl-N-[1-[7-chloro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)isoquinolin-1-yl]-2-methylpropan-2-yl]oxycarbonylcarbamate (PubChem CID 165400854) has the molecular formula C29H42BClN2O6 and a molecular weight of 560.93 g/mol. Its IUPAC name is tert-butyl N-tert-butyl-N-[1-[7-chloro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)isoquinolin-1-yl]-2-methylpropan-2-yl]oxycarbonylcarbamate.

Molecular Properties

Compound Nametert-butyl N-tert-butyl-N-[1-[7-chloro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)isoquinolin-1-yl]-2-methylpropan-2-yl]oxycarbonylcarbamate
PubChem CID165400854
Molecular FormulaC29H42BClN2O6
Molecular Weight560.93 g/mol
Exact Mass560.28
IUPAC Nametert-butyl N-tert-butyl-N-[1-[7-chloro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)isoquinolin-1-yl]-2-methylpropan-2-yl]oxycarbonylcarbamate
SMILESCC(C)(C)OC(=O)N(C(=O)OC(C)(C)Cc1ncc(B2OC(C)(C)C(C)(C)O2)c2ccc(Cl)cc12)C(C)(C)C
InChIInChI=1S/C29H42BClN2O6/c1-25(2,3)33(23(34)36-26(4,5)6)24(35)37-27(7,8)16-22-20-15-18(31)13-14-19(20)21(17-32-22)30-38-28(9,10)29(11,12)39-30/h13-15,17H,16H2,1-12H3
InChIKeyHHVIJPZYRFFVLL-UHFFFAOYSA-N
XLogP6.68
TPSA87.19 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500560.93
LogP ≤ 56.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze tert-butyl N-tert-butyl-N-[1-[7-chloro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)isoquinolin-1-yl]-2-methylpropan-2-yl]oxycarbonylcarbamate with MolForge

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Related Compounds

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 4-fluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate
CID 167735853
tert-butyl N-[[5-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
CID 58688453
tert-butyl 4-chloro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate
CID 53432591
tert-butyl N-[(2-methylpropan-2-yl)oxycarbonyl]-N-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]carbamate
CID 148899735
tert-butyl 5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidine-2-carboxylate
CID 131518473
tert-butyl 2-[3-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]acetate
CID 70649643
tert-butyl N-[4-chloro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3-dihydro-1H-inden-2-yl]-N-methylcarbamate
CID 175159623
tert-butyl N-[(2-methylpropan-2-yl)oxycarbonyl]-N-[2-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]carbamate
CID 164897912
tert-butyl N-butyl-N-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]carbamate
CID 75487100
tert-butyl N-ethyl-N-[[2-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]carbamate
CID 138985577
tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole-5-carboxylate
CID 68889492

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-tert-butyl-N-[1-[7-chloro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)isoquinolin-1-yl]-2-methylpropan-2-yl]oxycarbonylcarbamate?
The IUPAC name of tert-butyl N-tert-butyl-N-[1-[7-chloro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)isoquinolin-1-yl]-2-methylpropan-2-yl]oxycarbonylcarbamate (CID 165400854) is tert-butyl N-tert-butyl-N-[1-[7-chloro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)isoquinolin-1-yl]-2-methylpropan-2-yl]oxycarbonylcarbamate.
What is the SMILES notation for tert-butyl N-tert-butyl-N-[1-[7-chloro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)isoquinolin-1-yl]-2-methylpropan-2-yl]oxycarbonylcarbamate?
The canonical SMILES for tert-butyl N-tert-butyl-N-[1-[7-chloro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)isoquinolin-1-yl]-2-methylpropan-2-yl]oxycarbonylcarbamate is CC(C)(C)OC(=O)N(C(=O)OC(C)(C)Cc1ncc(B2OC(C)(C)C(C)(C)O2)c2ccc(Cl)cc12)C(C)(C)C.
What is the InChIKey of tert-butyl N-tert-butyl-N-[1-[7-chloro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)isoquinolin-1-yl]-2-methylpropan-2-yl]oxycarbonylcarbamate?
The InChIKey is HHVIJPZYRFFVLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H42BClN2O6/c1-25(2,3)33(23(34)36-26(4,5)6)24(35)37-27(7,8)16-22-20-15-18(31)13-14-19(20)21(17-32-22)30-38-28(9,10)29(11,12)39-30/h13-15,17H,16H2,1-12H3.
What are the key properties of tert-butyl N-tert-butyl-N-[1-[7-chloro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)isoquinolin-1-yl]-2-methylpropan-2-yl]oxycarbonylcarbamate?
tert-butyl N-tert-butyl-N-[1-[7-chloro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)isoquinolin-1-yl]-2-methylpropan-2-yl]oxycarbonylcarbamate has a molecular weight of 560.93 g/mol, XLogP of 6.68, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-tert-butyl-N-[1-[7-chloro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)isoquinolin-1-yl]-2-methylpropan-2-yl]oxycarbonylcarbamate is sourced from PubChem (CID 165400854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).