tert-butyl N-[[5-[3-[5-[2-(dimethylamino)ethylcarbamoyl]-4-phenyl-1H-imidazol-2-yl]-1-(oxan-2-yl)indazol-5-yl]-4-methyl-3-pyridinyl]methyl]-N-ethylcarbamate

C40H50N8O4 — CID 135992164

About tert-butyl N-[[5-[3-[5-[2-(dimethylamino)ethylcarbamoyl]-4-phenyl-1H-imidazol-2-yl]-1-(oxan-2-yl)indazol-5-yl]-4-methyl-3-pyridinyl]methyl]-N-ethylcarbamate

tert-butyl N-[[5-[3-[5-[2-(dimethylamino)ethylcarbamoyl]-4-phenyl-1H-imidazol-2-yl]-1-(oxan-2-yl)indazol-5-yl]-4-methyl-3-pyridinyl]methyl]-N-ethylcarbamate (PubChem CID 135992164) has the molecular formula C40H50N8O4 and a molecular weight of 706.89 g/mol. Its IUPAC name is tert-butyl N-[[5-[3-[5-[2-(dimethylamino)ethylcarbamoyl]-4-phenyl-1H-imidazol-2-yl]-1-(oxan-2-yl)indazol-5-yl]-4-methyl-3-pyridinyl]methyl]-N-ethylcarbamate.

Molecular Properties

• Compound Name: tert-butyl N-[[5-[3-[5-[2-(dimethylamino)ethylcarbamoyl]-4-phenyl-1H-imidazol-2-yl]-1-(oxan-2-yl)indazol-5-yl]-4-methyl-3-pyridinyl]methyl]-N-ethylcarbamate
• PubChem CID: 135992164
• Molecular Formula: C40H50N8O4
• Molecular Weight: 706.89 g/mol
• Exact Mass: 706.40
• IUPAC Name: tert-butyl N-[[5-[3-[5-[2-(dimethylamino)ethylcarbamoyl]-4-phenyl-1H-imidazol-2-yl]-1-(oxan-2-yl)indazol-5-yl]-4-methyl-3-pyridinyl]methyl]-N-ethylcarbamate
• SMILES: CCN(Cc1cncc(-c2ccc3c(c2)c(-c2nc(-c4ccccc4)c(C(=O)NCCN(C)C)[nH]2)nn3C2CCCCO2)c1C)C(=O)OC(C)(C)C
• InChI: InChI=1S/C40H50N8O4/c1-8-47(39(50)52-40(3,4)5)25-29-23-41-24-31(26(29)2)28-17-18-32-30(22-28)35(45-48(32)33-16-12-13-21-51-33)37-43-34(27-14-10-9-11-15-27)36(44-37)38(49)42-19-20-46(6)7/h9-11,14-15,17-18,22-24,33H,8,12-13,16,19-21,25H2,1-7H3,(H,42,49)(H,43,44)
• InChIKey: SACWKYAEZVDVCJ-UHFFFAOYSA-N
• XLogP: 7.21
• TPSA: 130.50 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	706.89
LogP ≤ 5	7.21
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[5-[3-[5-[2-(dimethylamino)ethylcarbamoyl]-4-phenyl-1H-imidazol-2-yl]-1-(oxan-2-yl)indazol-5-yl]-4-methyl-3-pyridinyl]methyl]-N-ethylcarbamate?

The IUPAC name of tert-butyl N-[[5-[3-[5-[2-(dimethylamino)ethylcarbamoyl]-4-phenyl-1H-imidazol-2-yl]-1-(oxan-2-yl)indazol-5-yl]-4-methyl-3-pyridinyl]methyl]-N-ethylcarbamate (CID 135992164) is tert-butyl N-[[5-[3-[5-[2-(dimethylamino)ethylcarbamoyl]-4-phenyl-1H-imidazol-2-yl]-1-(oxan-2-yl)indazol-5-yl]-4-methyl-3-pyridinyl]methyl]-N-ethylcarbamate.

What is the SMILES notation for tert-butyl N-[[5-[3-[5-[2-(dimethylamino)ethylcarbamoyl]-4-phenyl-1H-imidazol-2-yl]-1-(oxan-2-yl)indazol-5-yl]-4-methyl-3-pyridinyl]methyl]-N-ethylcarbamate?

The canonical SMILES for tert-butyl N-[[5-[3-[5-[2-(dimethylamino)ethylcarbamoyl]-4-phenyl-1H-imidazol-2-yl]-1-(oxan-2-yl)indazol-5-yl]-4-methyl-3-pyridinyl]methyl]-N-ethylcarbamate is CCN(Cc1cncc(-c2ccc3c(c2)c(-c2nc(-c4ccccc4)c(C(=O)NCCN(C)C)[nH]2)nn3C2CCCCO2)c1C)C(=O)OC(C)(C)C.

What is the InChIKey of tert-butyl N-[[5-[3-[5-[2-(dimethylamino)ethylcarbamoyl]-4-phenyl-1H-imidazol-2-yl]-1-(oxan-2-yl)indazol-5-yl]-4-methyl-3-pyridinyl]methyl]-N-ethylcarbamate?

The InChIKey is SACWKYAEZVDVCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H50N8O4/c1-8-47(39(50)52-40(3,4)5)25-29-23-41-24-31(26(29)2)28-17-18-32-30(22-28)35(45-48(32)33-16-12-13-21-51-33)37-43-34(27-14-10-9-11-15-27)36(44-37)38(49)42-19-20-46(6)7/h9-11,14-15,17-18,22-24,33H,8,12-13,16,19-21,25H2,1-7H3,(H,42,49)(H,43,44).

What are the key properties of tert-butyl N-[[5-[3-[5-[2-(dimethylamino)ethylcarbamoyl]-4-phenyl-1H-imidazol-2-yl]-1-(oxan-2-yl)indazol-5-yl]-4-methyl-3-pyridinyl]methyl]-N-ethylcarbamate?

tert-butyl N-[[5-[3-[5-[2-(dimethylamino)ethylcarbamoyl]-4-phenyl-1H-imidazol-2-yl]-1-(oxan-2-yl)indazol-5-yl]-4-methyl-3-pyridinyl]methyl]-N-ethylcarbamate has a molecular weight of 706.89 g/mol, XLogP of 7.21, 11 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[[5-[3-[5-[2-(dimethylamino)ethylcarbamoyl]-4-phenyl-1H-imidazol-2-yl]-1-(oxan-2-yl)indazol-5-yl]-4-methyl-3-pyridinyl]methyl]-N-ethylcarbamate is sourced from PubChem (CID 135992164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).