tert-butyl 4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-1-methylindazol-6-yl]-3,6-dihydro-2H-pyridine-1-carboxylate;tert-butyl 4-(4-ethyl-4,5,5-trimethyl-1,3,2-dioxaborolan-2-yl)-3,6-dihydro-2H-pyridine-1-carboxylate

C39H57BN6O8 — CID 164557398

IUPACtert-butyl 4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-1-methylindazol-6-yl]-3,6-dihydro-2H-pyridine-1-carboxylate;tert-butyl 4-(4-ethyl-4,5,5-trimethyl-1,3,2-dioxaborolan-2-yl)-3,6-dihydro-2H-pyridine-1-carboxylate
SMILESCCC1(C)OB(C2=CCN(C(=O)OC(C)(C)C)CC2)OC1(C)C.Cn1nc(N2CCC(=O)NC2=O)c2ccc(C3=CCN(C(=O)OC(C)(C)C)CC3)cc21
InChIInChI=1S/C22H27N5O4.C17H30BNO4/c1-22(2,3)31-21(30)26-10-7-14(8-11-26)15-5-6-16-17(13-15)25(4)24-19(16)27-12-9-18(28)23-20(27)29;1-8-17(7)16(5,6)22-18(23-17)13-9-11-19(12-10-13)14(20)21-15(2,3)4/h5-7,13H,8-12H2,1-4H3,(H,23,28,29);9H,8,10-12H2,1-7H3
InChIKeyZSULYIVJKNUORN-UHFFFAOYSA-N
MW748.73 g/mol
LogP6.62
Rot. Bonds4

About tert-butyl 4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-1-methylindazol-6-yl]-3,6-dihydro-2H-pyridine-1-carboxylate;tert-butyl 4-(4-ethyl-4,5,5-trimethyl-1,3,2-dioxaborolan-2-yl)-3,6-dihydro-2H-pyridine-1-carboxylate

tert-butyl 4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-1-methylindazol-6-yl]-3,6-dihydro-2H-pyridine-1-carboxylate;tert-butyl 4-(4-ethyl-4,5,5-trimethyl-1,3,2-dioxaborolan-2-yl)-3,6-dihydro-2H-pyridine-1-carboxylate (PubChem CID 164557398) has the molecular formula C39H57BN6O8 and a molecular weight of 748.73 g/mol. Its IUPAC name is tert-butyl 4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-1-methylindazol-6-yl]-3,6-dihydro-2H-pyridine-1-carboxylate;tert-butyl 4-(4-ethyl-4,5,5-trimethyl-1,3,2-dioxaborolan-2-yl)-3,6-dihydro-2H-pyridine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-1-methylindazol-6-yl]-3,6-dihydro-2H-pyridine-1-carboxylate;tert-butyl 4-(4-ethyl-4,5,5-trimethyl-1,3,2-dioxaborolan-2-yl)-3,6-dihydro-2H-pyridine-1-carboxylate
PubChem CID164557398
Molecular FormulaC39H57BN6O8
Molecular Weight748.73 g/mol
Exact Mass748.43
IUPAC Nametert-butyl 4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-1-methylindazol-6-yl]-3,6-dihydro-2H-pyridine-1-carboxylate;tert-butyl 4-(4-ethyl-4,5,5-trimethyl-1,3,2-dioxaborolan-2-yl)-3,6-dihydro-2H-pyridine-1-carboxylate
SMILESCCC1(C)OB(C2=CCN(C(=O)OC(C)(C)C)CC2)OC1(C)C.Cn1nc(N2CCC(=O)NC2=O)c2ccc(C3=CCN(C(=O)OC(C)(C)C)CC3)cc21
InChIInChI=1S/C22H27N5O4.C17H30BNO4/c1-22(2,3)31-21(30)26-10-7-14(8-11-26)15-5-6-16-17(13-15)25(4)24-19(16)27-12-9-18(28)23-20(27)29;1-8-17(7)16(5,6)22-18(23-17)13-9-11-19(12-10-13)14(20)21-15(2,3)4/h5-7,13H,8-12H2,1-4H3,(H,23,28,29);9H,8,10-12H2,1-7H3
InChIKeyZSULYIVJKNUORN-UHFFFAOYSA-N
XLogP6.62
TPSA144.77 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500748.73
LogP ≤ 56.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze tert-butyl 4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-1-methylindazol-6-yl]-3,6-dihydro-2H-pyridine-1-carboxylate;tert-butyl 4-(4-ethyl-4,5,5-trimethyl-1,3,2-dioxaborolan-2-yl)-3,6-dihydro-2H-pyridine-1-carboxylate with MolForge

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Related Compounds

tert-butyl 4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-7-fluoro-1-methylindazol-6-yl]-3,6-dihydro-2H-pyridine-1-carboxylate
CID 162726023
tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,6-dihydro-2H-pyridine-1-carboxylate;ethane
CID 142992969
tert-butyl 6-[3-(2,4-dioxo-1,3-diazinan-1-yl)-1-methylindazol-6-yl]-2,6-diazaspiro[3.3]heptane-2-carboxylate
CID 171565372
tert-butyl 4-[[4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-1-methylindazol-6-yl]cyclohexyl]methyl]piperazine-1-carboxylate
CID 177160946
tert-butyl 4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-1-methylindazol-6-yl]-3-fluoropiperidine-1-carboxylate
CID 156506347
tert-butyl 4-(4,4-dimethyl-1,3,2-dioxaboretan-2-yl)-3,6-dihydro-2H-pyridine-1-carboxylate
CID 58946489
4-bromo-2-methoxyaniline;tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,6-dihydro-2H-pyridine-1-carboxylate
CID 159685114
tert-butyl 4-[4-amino-3-[ethyl(oxido)amino]phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate
CID 163916622
4-bromo-5-methyl-2-propan-2-ylaniline;tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,6-dihydro-2H-pyridine-1-carboxylate
CID 159221771
2-bromoaniline;tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,6-dihydro-2H-pyridine-1-carboxylate;methanethiol
CID 159411259
5-bromo-2-nitropyridine;tert-butyl 4-(6-nitro-3-pyridinyl)-3,6-dihydro-2H-pyridine-1-carboxylate;tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,6-dihydro-2H-pyridine-1-carboxylate;methane
CID 159638063
tert-butyl 4-(6-methoxycarbonylnaphthalen-1-yl)-3,6-dihydro-2H-pyridine-1-carboxylate;tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,6-dihydro-2H-pyridine-1-carboxylate;methyl 5-bromonaphthalene-2-carboxylate
CID 159175036

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-1-methylindazol-6-yl]-3,6-dihydro-2H-pyridine-1-carboxylate;tert-butyl 4-(4-ethyl-4,5,5-trimethyl-1,3,2-dioxaborolan-2-yl)-3,6-dihydro-2H-pyridine-1-carboxylate?
The IUPAC name of tert-butyl 4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-1-methylindazol-6-yl]-3,6-dihydro-2H-pyridine-1-carboxylate;tert-butyl 4-(4-ethyl-4,5,5-trimethyl-1,3,2-dioxaborolan-2-yl)-3,6-dihydro-2H-pyridine-1-carboxylate (CID 164557398) is tert-butyl 4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-1-methylindazol-6-yl]-3,6-dihydro-2H-pyridine-1-carboxylate;tert-butyl 4-(4-ethyl-4,5,5-trimethyl-1,3,2-dioxaborolan-2-yl)-3,6-dihydro-2H-pyridine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-1-methylindazol-6-yl]-3,6-dihydro-2H-pyridine-1-carboxylate;tert-butyl 4-(4-ethyl-4,5,5-trimethyl-1,3,2-dioxaborolan-2-yl)-3,6-dihydro-2H-pyridine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-1-methylindazol-6-yl]-3,6-dihydro-2H-pyridine-1-carboxylate;tert-butyl 4-(4-ethyl-4,5,5-trimethyl-1,3,2-dioxaborolan-2-yl)-3,6-dihydro-2H-pyridine-1-carboxylate is CCC1(C)OB(C2=CCN(C(=O)OC(C)(C)C)CC2)OC1(C)C.Cn1nc(N2CCC(=O)NC2=O)c2ccc(C3=CCN(C(=O)OC(C)(C)C)CC3)cc21.
What is the InChIKey of tert-butyl 4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-1-methylindazol-6-yl]-3,6-dihydro-2H-pyridine-1-carboxylate;tert-butyl 4-(4-ethyl-4,5,5-trimethyl-1,3,2-dioxaborolan-2-yl)-3,6-dihydro-2H-pyridine-1-carboxylate?
The InChIKey is ZSULYIVJKNUORN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N5O4.C17H30BNO4/c1-22(2,3)31-21(30)26-10-7-14(8-11-26)15-5-6-16-17(13-15)25(4)24-19(16)27-12-9-18(28)23-20(27)29;1-8-17(7)16(5,6)22-18(23-17)13-9-11-19(12-10-13)14(20)21-15(2,3)4/h5-7,13H,8-12H2,1-4H3,(H,23,28,29);9H,8,10-12H2,1-7H3.
What are the key properties of tert-butyl 4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-1-methylindazol-6-yl]-3,6-dihydro-2H-pyridine-1-carboxylate;tert-butyl 4-(4-ethyl-4,5,5-trimethyl-1,3,2-dioxaborolan-2-yl)-3,6-dihydro-2H-pyridine-1-carboxylate?
tert-butyl 4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-1-methylindazol-6-yl]-3,6-dihydro-2H-pyridine-1-carboxylate;tert-butyl 4-(4-ethyl-4,5,5-trimethyl-1,3,2-dioxaborolan-2-yl)-3,6-dihydro-2H-pyridine-1-carboxylate has a molecular weight of 748.73 g/mol, XLogP of 6.62, 4 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-1-methylindazol-6-yl]-3,6-dihydro-2H-pyridine-1-carboxylate;tert-butyl 4-(4-ethyl-4,5,5-trimethyl-1,3,2-dioxaborolan-2-yl)-3,6-dihydro-2H-pyridine-1-carboxylate is sourced from PubChem (CID 164557398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).