tert-butyl N-[[5-[3-(4,5-diethyl-1H-imidazol-2-yl)-1-(oxan-2-yl)indazol-5-yl]-4-methyl-3-pyridinyl]methyl]-N-ethylcarbamate;N-[[5-[3-(4,5-diethyl-1H-imidazol-2-yl)-1H-indazol-5-yl]-4-methyl-3-pyridinyl]methyl]ethanamine;hexane-3,4-dione

C62H82N12O5 — CID 158565040

About tert-butyl N-[[5-[3-(4,5-diethyl-1H-imidazol-2-yl)-1-(oxan-2-yl)indazol-5-yl]-4-methyl-3-pyridinyl]methyl]-N-ethylcarbamate;N-[[5-[3-(4,5-diethyl-1H-imidazol-2-yl)-1H-indazol-5-yl]-4-methyl-3-pyridinyl]methyl]ethanamine;hexane-3,4-dione

tert-butyl N-[[5-[3-(4,5-diethyl-1H-imidazol-2-yl)-1-(oxan-2-yl)indazol-5-yl]-4-methyl-3-pyridinyl]methyl]-N-ethylcarbamate;N-[[5-[3-(4,5-diethyl-1H-imidazol-2-yl)-1H-indazol-5-yl]-4-methyl-3-pyridinyl]methyl]ethanamine;hexane-3,4-dione (PubChem CID 158565040) has the molecular formula C62H82N12O5 and a molecular weight of 1075.42 g/mol. Its IUPAC name is tert-butyl N-[[5-[3-(4,5-diethyl-1H-imidazol-2-yl)-1-(oxan-2-yl)indazol-5-yl]-4-methyl-3-pyridinyl]methyl]-N-ethylcarbamate;N-[[5-[3-(4,5-diethyl-1H-imidazol-2-yl)-1H-indazol-5-yl]-4-methyl-3-pyridinyl]methyl]ethanamine;hexane-3,4-dione.

Molecular Properties

• Compound Name: tert-butyl N-[[5-[3-(4,5-diethyl-1H-imidazol-2-yl)-1-(oxan-2-yl)indazol-5-yl]-4-methyl-3-pyridinyl]methyl]-N-ethylcarbamate;N-[[5-[3-(4,5-diethyl-1H-imidazol-2-yl)-1H-indazol-5-yl]-4-methyl-3-pyridinyl]methyl]ethanamine;hexane-3,4-dione
• PubChem CID: 158565040
• Molecular Formula: C62H82N12O5
• Molecular Weight: 1075.42 g/mol
• Exact Mass: 1074.65
• IUPAC Name: tert-butyl N-[[5-[3-(4,5-diethyl-1H-imidazol-2-yl)-1-(oxan-2-yl)indazol-5-yl]-4-methyl-3-pyridinyl]methyl]-N-ethylcarbamate;N-[[5-[3-(4,5-diethyl-1H-imidazol-2-yl)-1H-indazol-5-yl]-4-methyl-3-pyridinyl]methyl]ethanamine;hexane-3,4-dione
• SMILES: CCC(=O)C(=O)CC.CCNCc1cncc(-c2ccc3[nH]nc(-c4nc(CC)c(CC)[nH]4)c3c2)c1C.CCc1nc(-c2nn(C3CCCCO3)c3ccc(-c4cncc(CN(CC)C(=O)OC(C)(C)C)c4C)cc23)[nH]c1CC
• InChI: InChI=1S/C33H44N6O3.C23H28N6.C6H10O2/c1-8-26-27(9-2)36-31(35-26)30-24-17-22(14-15-28(24)39(37-30)29-13-11-12-16-41-29)25-19-34-18-23(21(25)4)20-38(10-3)32(40)42-33(5,6)7;1-5-19-20(6-2)27-23(26-19)22-17-10-15(8-9-21(17)28-29-22)18-13-25-12-16(14(18)4)11-24-7-3;1-3-5(7)6(8)4-2/h14-15,17-19,29H,8-13,16,20H2,1-7H3,(H,35,36);8-10,12-13,24H,5-7,11H2,1-4H3,(H,26,27)(H,28,29);3-4H2,1-2H3
• InChIKey: HRJDBHQUQCLKAN-UHFFFAOYSA-N
• XLogP: 12.88
• TPSA: 214.58 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 13
• Rotatable Bonds: 18
• Heavy Atoms: 79
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1075.42
LogP ≤ 5	12.88
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[5-[3-(4,5-diethyl-1H-imidazol-2-yl)-1-(oxan-2-yl)indazol-5-yl]-4-methyl-3-pyridinyl]methyl]-N-ethylcarbamate;N-[[5-[3-(4,5-diethyl-1H-imidazol-2-yl)-1H-indazol-5-yl]-4-methyl-3-pyridinyl]methyl]ethanamine;hexane-3,4-dione?

The IUPAC name of tert-butyl N-[[5-[3-(4,5-diethyl-1H-imidazol-2-yl)-1-(oxan-2-yl)indazol-5-yl]-4-methyl-3-pyridinyl]methyl]-N-ethylcarbamate;N-[[5-[3-(4,5-diethyl-1H-imidazol-2-yl)-1H-indazol-5-yl]-4-methyl-3-pyridinyl]methyl]ethanamine;hexane-3,4-dione (CID 158565040) is tert-butyl N-[[5-[3-(4,5-diethyl-1H-imidazol-2-yl)-1-(oxan-2-yl)indazol-5-yl]-4-methyl-3-pyridinyl]methyl]-N-ethylcarbamate;N-[[5-[3-(4,5-diethyl-1H-imidazol-2-yl)-1H-indazol-5-yl]-4-methyl-3-pyridinyl]methyl]ethanamine;hexane-3,4-dione.

What is the SMILES notation for tert-butyl N-[[5-[3-(4,5-diethyl-1H-imidazol-2-yl)-1-(oxan-2-yl)indazol-5-yl]-4-methyl-3-pyridinyl]methyl]-N-ethylcarbamate;N-[[5-[3-(4,5-diethyl-1H-imidazol-2-yl)-1H-indazol-5-yl]-4-methyl-3-pyridinyl]methyl]ethanamine;hexane-3,4-dione?

The canonical SMILES for tert-butyl N-[[5-[3-(4,5-diethyl-1H-imidazol-2-yl)-1-(oxan-2-yl)indazol-5-yl]-4-methyl-3-pyridinyl]methyl]-N-ethylcarbamate;N-[[5-[3-(4,5-diethyl-1H-imidazol-2-yl)-1H-indazol-5-yl]-4-methyl-3-pyridinyl]methyl]ethanamine;hexane-3,4-dione is CCC(=O)C(=O)CC.CCNCc1cncc(-c2ccc3[nH]nc(-c4nc(CC)c(CC)[nH]4)c3c2)c1C.CCc1nc(-c2nn(C3CCCCO3)c3ccc(-c4cncc(CN(CC)C(=O)OC(C)(C)C)c4C)cc23)[nH]c1CC.

What is the InChIKey of tert-butyl N-[[5-[3-(4,5-diethyl-1H-imidazol-2-yl)-1-(oxan-2-yl)indazol-5-yl]-4-methyl-3-pyridinyl]methyl]-N-ethylcarbamate;N-[[5-[3-(4,5-diethyl-1H-imidazol-2-yl)-1H-indazol-5-yl]-4-methyl-3-pyridinyl]methyl]ethanamine;hexane-3,4-dione?

The InChIKey is HRJDBHQUQCLKAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H44N6O3.C23H28N6.C6H10O2/c1-8-26-27(9-2)36-31(35-26)30-24-17-22(14-15-28(24)39(37-30)29-13-11-12-16-41-29)25-19-34-18-23(21(25)4)20-38(10-3)32(40)42-33(5,6)7;1-5-19-20(6-2)27-23(26-19)22-17-10-15(8-9-21(17)28-29-22)18-13-25-12-16(14(18)4)11-24-7-3;1-3-5(7)6(8)4-2/h14-15,17-19,29H,8-13,16,20H2,1-7H3,(H,35,36);8-10,12-13,24H,5-7,11H2,1-4H3,(H,26,27)(H,28,29);3-4H2,1-2H3.

What are the key properties of tert-butyl N-[[5-[3-(4,5-diethyl-1H-imidazol-2-yl)-1-(oxan-2-yl)indazol-5-yl]-4-methyl-3-pyridinyl]methyl]-N-ethylcarbamate;N-[[5-[3-(4,5-diethyl-1H-imidazol-2-yl)-1H-indazol-5-yl]-4-methyl-3-pyridinyl]methyl]ethanamine;hexane-3,4-dione?

tert-butyl N-[[5-[3-(4,5-diethyl-1H-imidazol-2-yl)-1-(oxan-2-yl)indazol-5-yl]-4-methyl-3-pyridinyl]methyl]-N-ethylcarbamate;N-[[5-[3-(4,5-diethyl-1H-imidazol-2-yl)-1H-indazol-5-yl]-4-methyl-3-pyridinyl]methyl]ethanamine;hexane-3,4-dione has a molecular weight of 1075.42 g/mol, XLogP of 12.88, 18 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[[5-[3-(4,5-diethyl-1H-imidazol-2-yl)-1-(oxan-2-yl)indazol-5-yl]-4-methyl-3-pyridinyl]methyl]-N-ethylcarbamate;N-[[5-[3-(4,5-diethyl-1H-imidazol-2-yl)-1H-indazol-5-yl]-4-methyl-3-pyridinyl]methyl]ethanamine;hexane-3,4-dione is sourced from PubChem (CID 158565040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).