tert-butyl (3S)-6-(1H-indazol-5-yl)-3-methyl-3,4-dihydro-2H-pyridine-1-carboxylate;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indazole

C31H40BN5O4 — CID 174054678

IUPACtert-butyl (3S)-6-(1H-indazol-5-yl)-3-methyl-3,4-dihydro-2H-pyridine-1-carboxylate;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indazole
SMILESCC1(C)OB(c2ccc3[nH]ncc3c2)OC1(C)C.C[C@H]1CC=C(c2ccc3[nH]ncc3c2)N(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C18H23N3O2.C13H17BN2O2/c1-12-5-8-16(21(11-12)17(22)23-18(2,3)4)13-6-7-15-14(9-13)10-19-20-15;1-12(2)13(3,4)18-14(17-12)10-5-6-11-9(7-10)8-15-16-11/h6-10,12H,5,11H2,1-4H3,(H,19,20);5-8H,1-4H3,(H,15,16)/t12-;/m0./s1
InChIKeyXMYWEMPLGYFDGR-YDALLXLXSA-N
MW557.50 g/mol
LogP6.04
Rot. Bonds2

About tert-butyl (3S)-6-(1H-indazol-5-yl)-3-methyl-3,4-dihydro-2H-pyridine-1-carboxylate;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indazole

tert-butyl (3S)-6-(1H-indazol-5-yl)-3-methyl-3,4-dihydro-2H-pyridine-1-carboxylate;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indazole (PubChem CID 174054678) has the molecular formula C31H40BN5O4 and a molecular weight of 557.50 g/mol. Its IUPAC name is tert-butyl (3S)-6-(1H-indazol-5-yl)-3-methyl-3,4-dihydro-2H-pyridine-1-carboxylate;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indazole.

Molecular Properties

Compound Nametert-butyl (3S)-6-(1H-indazol-5-yl)-3-methyl-3,4-dihydro-2H-pyridine-1-carboxylate;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indazole
PubChem CID174054678
Molecular FormulaC31H40BN5O4
Molecular Weight557.50 g/mol
Exact Mass557.32
IUPAC Nametert-butyl (3S)-6-(1H-indazol-5-yl)-3-methyl-3,4-dihydro-2H-pyridine-1-carboxylate;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indazole
SMILESCC1(C)OB(c2ccc3[nH]ncc3c2)OC1(C)C.C[C@H]1CC=C(c2ccc3[nH]ncc3c2)N(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C18H23N3O2.C13H17BN2O2/c1-12-5-8-16(21(11-12)17(22)23-18(2,3)4)13-6-7-15-14(9-13)10-19-20-15;1-12(2)13(3,4)18-14(17-12)10-5-6-11-9(7-10)8-15-16-11/h6-10,12H,5,11H2,1-4H3,(H,19,20);5-8H,1-4H3,(H,15,16)/t12-;/m0./s1
InChIKeyXMYWEMPLGYFDGR-YDALLXLXSA-N
XLogP6.04
TPSA105.36 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500557.50
LogP ≤ 56.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S)-6-(1H-indazol-5-yl)-3-methyl-3,4-dihydro-2H-pyridine-1-carboxylate;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indazole?
The IUPAC name of tert-butyl (3S)-6-(1H-indazol-5-yl)-3-methyl-3,4-dihydro-2H-pyridine-1-carboxylate;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indazole (CID 174054678) is tert-butyl (3S)-6-(1H-indazol-5-yl)-3-methyl-3,4-dihydro-2H-pyridine-1-carboxylate;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indazole.
What is the SMILES notation for tert-butyl (3S)-6-(1H-indazol-5-yl)-3-methyl-3,4-dihydro-2H-pyridine-1-carboxylate;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indazole?
The canonical SMILES for tert-butyl (3S)-6-(1H-indazol-5-yl)-3-methyl-3,4-dihydro-2H-pyridine-1-carboxylate;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indazole is CC1(C)OB(c2ccc3[nH]ncc3c2)OC1(C)C.C[C@H]1CC=C(c2ccc3[nH]ncc3c2)N(C(=O)OC(C)(C)C)C1.
What is the InChIKey of tert-butyl (3S)-6-(1H-indazol-5-yl)-3-methyl-3,4-dihydro-2H-pyridine-1-carboxylate;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indazole?
The InChIKey is XMYWEMPLGYFDGR-YDALLXLXSA-N. The full InChI is InChI=1S/C18H23N3O2.C13H17BN2O2/c1-12-5-8-16(21(11-12)17(22)23-18(2,3)4)13-6-7-15-14(9-13)10-19-20-15;1-12(2)13(3,4)18-14(17-12)10-5-6-11-9(7-10)8-15-16-11/h6-10,12H,5,11H2,1-4H3,(H,19,20);5-8H,1-4H3,(H,15,16)/t12-;/m0./s1.
What are the key properties of tert-butyl (3S)-6-(1H-indazol-5-yl)-3-methyl-3,4-dihydro-2H-pyridine-1-carboxylate;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indazole?
tert-butyl (3S)-6-(1H-indazol-5-yl)-3-methyl-3,4-dihydro-2H-pyridine-1-carboxylate;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indazole has a molecular weight of 557.50 g/mol, XLogP of 6.04, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S)-6-(1H-indazol-5-yl)-3-methyl-3,4-dihydro-2H-pyridine-1-carboxylate;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indazole is sourced from PubChem (CID 174054678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).