tert-butyl N-[3-[(5-bromo-2-oxo-1-pyridinyl)methyl]phenyl]carbamate;6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indazole

C30H36BBrN4O5 — CID 159770815

IUPACtert-butyl N-[3-[(5-bromo-2-oxo-1-pyridinyl)methyl]phenyl]carbamate;6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indazole
SMILESCC(C)(C)OC(=O)Nc1cccc(Cn2cc(Br)ccc2=O)c1.CC1(C)OB(c2ccc3cn[nH]c3c2)OC1(C)C
InChIInChI=1S/C17H19BrN2O3.C13H17BN2O2/c1-17(2,3)23-16(22)19-14-6-4-5-12(9-14)10-20-11-13(18)7-8-15(20)21;1-12(2)13(3,4)18-14(17-12)10-6-5-9-8-15-16-11(9)7-10/h4-9,11H,10H2,1-3H3,(H,19,22);5-8H,1-4H3,(H,15,16)
InChIKeyNGBYTIXILOJXPM-UHFFFAOYSA-N
MW623.36 g/mol
LogP5.87
Rot. Bonds4

About tert-butyl N-[3-[(5-bromo-2-oxo-1-pyridinyl)methyl]phenyl]carbamate;6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indazole

tert-butyl N-[3-[(5-bromo-2-oxo-1-pyridinyl)methyl]phenyl]carbamate;6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indazole (PubChem CID 159770815) has the molecular formula C30H36BBrN4O5 and a molecular weight of 623.36 g/mol. Its IUPAC name is tert-butyl N-[3-[(5-bromo-2-oxo-1-pyridinyl)methyl]phenyl]carbamate;6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indazole.

Molecular Properties

Compound Nametert-butyl N-[3-[(5-bromo-2-oxo-1-pyridinyl)methyl]phenyl]carbamate;6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indazole
PubChem CID159770815
Molecular FormulaC30H36BBrN4O5
Molecular Weight623.36 g/mol
Exact Mass622.20
IUPAC Nametert-butyl N-[3-[(5-bromo-2-oxo-1-pyridinyl)methyl]phenyl]carbamate;6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indazole
SMILESCC(C)(C)OC(=O)Nc1cccc(Cn2cc(Br)ccc2=O)c1.CC1(C)OB(c2ccc3cn[nH]c3c2)OC1(C)C
InChIInChI=1S/C17H19BrN2O3.C13H17BN2O2/c1-17(2,3)23-16(22)19-14-6-4-5-12(9-14)10-20-11-13(18)7-8-15(20)21;1-12(2)13(3,4)18-14(17-12)10-6-5-9-8-15-16-11(9)7-10/h4-9,11H,10H2,1-3H3,(H,19,22);5-8H,1-4H3,(H,15,16)
InChIKeyNGBYTIXILOJXPM-UHFFFAOYSA-N
XLogP5.87
TPSA107.47 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500623.36
LogP ≤ 55.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

N-[3-[[5-(1H-indazol-6-yl)-2-oxo-1-pyridinyl]methyl]phenyl]acetamide
CID 129052064
tert-butyl (3-((3-((1H-indazol-5-yl)amino)piperidin-1-yl)methyl)benzyl)carbamate
CID 25008847
tert-butyl (4-((3-((1H-indazol-5-yl)amino)piperidin-1-yl)methyl)benzyl)carbamate
CID 25009018
5-bromo-1-[[2-(trifluoromethyl)phenyl]methyl]pyridin-2-one;6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indazole
CID 157474430
5-bromo-1-[[3-(trifluoromethyl)phenyl]methyl]pyridin-2-one;6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indazole
CID 158775075
5-bromo-1-[[4-(trifluoromethyl)phenyl]methyl]pyridin-2-one;6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indazole
CID 159348060
tert-butyl N-[3-[3-(1H-indazol-5-ylcarbamoyl)pyrrolidin-1-yl]-3-oxopropyl]carbamate
CID 117073857
tert-butyl 3-(1H-indazol-5-ylcarbamoyl)-4-phenylpyrrolidine-1-carboxylate
CID 117073950
tert-butyl N-[4-(1H-indazol-5-ylamino)cyclohexyl]carbamate
CID 22933645
tert-butyl N-[[3-[[(3S)-3-(1H-indazol-5-ylamino)piperidin-1-yl]methyl]phenyl]methyl]carbamate
CID 58022463
tert-butyl N-[[4-[[(3S)-3-(1H-indazol-5-ylamino)piperidin-1-yl]methyl]phenyl]methyl]carbamate
CID 58022486
tert-butyl N-[[3-[[(3R)-3-(1H-indazol-5-ylamino)piperidin-1-yl]methyl]phenyl]methyl]carbamate
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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-[(5-bromo-2-oxo-1-pyridinyl)methyl]phenyl]carbamate;6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indazole?
The IUPAC name of tert-butyl N-[3-[(5-bromo-2-oxo-1-pyridinyl)methyl]phenyl]carbamate;6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indazole (CID 159770815) is tert-butyl N-[3-[(5-bromo-2-oxo-1-pyridinyl)methyl]phenyl]carbamate;6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indazole.
What is the SMILES notation for tert-butyl N-[3-[(5-bromo-2-oxo-1-pyridinyl)methyl]phenyl]carbamate;6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indazole?
The canonical SMILES for tert-butyl N-[3-[(5-bromo-2-oxo-1-pyridinyl)methyl]phenyl]carbamate;6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indazole is CC(C)(C)OC(=O)Nc1cccc(Cn2cc(Br)ccc2=O)c1.CC1(C)OB(c2ccc3cn[nH]c3c2)OC1(C)C.
What is the InChIKey of tert-butyl N-[3-[(5-bromo-2-oxo-1-pyridinyl)methyl]phenyl]carbamate;6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indazole?
The InChIKey is NGBYTIXILOJXPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19BrN2O3.C13H17BN2O2/c1-17(2,3)23-16(22)19-14-6-4-5-12(9-14)10-20-11-13(18)7-8-15(20)21;1-12(2)13(3,4)18-14(17-12)10-6-5-9-8-15-16-11(9)7-10/h4-9,11H,10H2,1-3H3,(H,19,22);5-8H,1-4H3,(H,15,16).
What are the key properties of tert-butyl N-[3-[(5-bromo-2-oxo-1-pyridinyl)methyl]phenyl]carbamate;6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indazole?
tert-butyl N-[3-[(5-bromo-2-oxo-1-pyridinyl)methyl]phenyl]carbamate;6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indazole has a molecular weight of 623.36 g/mol, XLogP of 5.87, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-[(5-bromo-2-oxo-1-pyridinyl)methyl]phenyl]carbamate;6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indazole is sourced from PubChem (CID 159770815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).