tert-butyl N-methyl-N-[2-(6-methyl-2-pyridinyl)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazol-4-yl]carbamate

C25H33BN4O4 — CID 140798472

IUPACtert-butyl N-methyl-N-[2-(6-methyl-2-pyridinyl)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazol-4-yl]carbamate
SMILESCc1cccc(-n2cc3c(N(C)C(=O)OC(C)(C)C)cc(B4OC(C)(C)C(C)(C)O4)cc3n2)n1
InChIInChI=1S/C25H33BN4O4/c1-16-11-10-12-21(27-16)30-15-18-19(28-30)13-17(26-33-24(5,6)25(7,8)34-26)14-20(18)29(9)22(31)32-23(2,3)4/h10-15H,1-9H3
InChIKeyFLZYFBASLQGOFE-UHFFFAOYSA-N
MW464.38 g/mol
LogP4.40
Rot. Bonds3

About tert-butyl N-methyl-N-[2-(6-methyl-2-pyridinyl)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazol-4-yl]carbamate

tert-butyl N-methyl-N-[2-(6-methyl-2-pyridinyl)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazol-4-yl]carbamate (PubChem CID 140798472) has the molecular formula C25H33BN4O4 and a molecular weight of 464.38 g/mol. Its IUPAC name is tert-butyl N-methyl-N-[2-(6-methyl-2-pyridinyl)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazol-4-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-methyl-N-[2-(6-methyl-2-pyridinyl)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazol-4-yl]carbamate
PubChem CID140798472
Molecular FormulaC25H33BN4O4
Molecular Weight464.38 g/mol
Exact Mass464.26
IUPAC Nametert-butyl N-methyl-N-[2-(6-methyl-2-pyridinyl)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazol-4-yl]carbamate
SMILESCc1cccc(-n2cc3c(N(C)C(=O)OC(C)(C)C)cc(B4OC(C)(C)C(C)(C)O4)cc3n2)n1
InChIInChI=1S/C25H33BN4O4/c1-16-11-10-12-21(27-16)30-15-18-19(28-30)13-17(26-33-24(5,6)25(7,8)34-26)14-20(18)29(9)22(31)32-23(2,3)4/h10-15H,1-9H3
InChIKeyFLZYFBASLQGOFE-UHFFFAOYSA-N
XLogP4.40
TPSA78.71 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.38
LogP ≤ 54.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

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CID 164897912
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
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CID 175226626
tert-butyl N-ethyl-N-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)anilino]carbamate
CID 90391075
tert-butyl N-methyl-N-(3-methylisoquinolin-5-yl)carbamate
CID 155583435
tert-butyl N-methyl-N-[1-(6-methyl-2-pyridinyl)piperidin-4-yl]carbamate
CID 132508976
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 N-methyl-N-[2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]butyl]carbamate
CID 67493007
tert-butyl N-[2-hydroxy-2-methyl-3-[2-methyl-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzimidazol-1-yl]propyl]-N-methylcarbamate
CID 169121227
tert-butyl N-cyclopropyl-N-[[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]carbamate
CID 138985274
tert-butyl N-methyl-N-[(2S)-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propyl]carbamate
CID 67452101
tert-butyl 2-(2,6-dimethyl-4-pyridinyl)-3-methyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole-1-carboxylate
CID 164553791

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-methyl-N-[2-(6-methyl-2-pyridinyl)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazol-4-yl]carbamate?
The IUPAC name of tert-butyl N-methyl-N-[2-(6-methyl-2-pyridinyl)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazol-4-yl]carbamate (CID 140798472) is tert-butyl N-methyl-N-[2-(6-methyl-2-pyridinyl)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazol-4-yl]carbamate.
What is the SMILES notation for tert-butyl N-methyl-N-[2-(6-methyl-2-pyridinyl)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazol-4-yl]carbamate?
The canonical SMILES for tert-butyl N-methyl-N-[2-(6-methyl-2-pyridinyl)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazol-4-yl]carbamate is Cc1cccc(-n2cc3c(N(C)C(=O)OC(C)(C)C)cc(B4OC(C)(C)C(C)(C)O4)cc3n2)n1.
What is the InChIKey of tert-butyl N-methyl-N-[2-(6-methyl-2-pyridinyl)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazol-4-yl]carbamate?
The InChIKey is FLZYFBASLQGOFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33BN4O4/c1-16-11-10-12-21(27-16)30-15-18-19(28-30)13-17(26-33-24(5,6)25(7,8)34-26)14-20(18)29(9)22(31)32-23(2,3)4/h10-15H,1-9H3.
What are the key properties of tert-butyl N-methyl-N-[2-(6-methyl-2-pyridinyl)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazol-4-yl]carbamate?
tert-butyl N-methyl-N-[2-(6-methyl-2-pyridinyl)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazol-4-yl]carbamate has a molecular weight of 464.38 g/mol, XLogP of 4.40, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-methyl-N-[2-(6-methyl-2-pyridinyl)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazol-4-yl]carbamate is sourced from PubChem (CID 140798472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).