2-[5-[5-[[ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-4-methyl-3-pyridinyl]-1-(oxan-2-yl)indazol-3-yl]-1H-imidazole-5-carboxylic acid

C30H36N6O5 — CID 135992172

About 2-[5-[5-[[ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-4-methyl-3-pyridinyl]-1-(oxan-2-yl)indazol-3-yl]-1H-imidazole-5-carboxylic acid

2-[5-[5-[[ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-4-methyl-3-pyridinyl]-1-(oxan-2-yl)indazol-3-yl]-1H-imidazole-5-carboxylic acid (PubChem CID 135992172) has the molecular formula C30H36N6O5 and a molecular weight of 560.66 g/mol. Its IUPAC name is 2-[5-[5-[[ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-4-methyl-3-pyridinyl]-1-(oxan-2-yl)indazol-3-yl]-1H-imidazole-5-carboxylic acid.

Molecular Properties

• Compound Name: 2-[5-[5-[[ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-4-methyl-3-pyridinyl]-1-(oxan-2-yl)indazol-3-yl]-1H-imidazole-5-carboxylic acid
• PubChem CID: 135992172
• Molecular Formula: C30H36N6O5
• Molecular Weight: 560.66 g/mol
• Exact Mass: 560.27
• IUPAC Name: 2-[5-[5-[[ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-4-methyl-3-pyridinyl]-1-(oxan-2-yl)indazol-3-yl]-1H-imidazole-5-carboxylic acid
• SMILES: CCN(Cc1cncc(-c2ccc3c(c2)c(-c2ncc(C(=O)O)[nH]2)nn3C2CCCCO2)c1C)C(=O)OC(C)(C)C
• InChI: InChI=1S/C30H36N6O5/c1-6-35(29(39)41-30(3,4)5)17-20-14-31-15-22(18(20)2)19-10-11-24-21(13-19)26(27-32-16-23(33-27)28(37)38)34-36(24)25-9-7-8-12-40-25/h10-11,13-16,25H,6-9,12,17H2,1-5H3,(H,32,33)(H,37,38)
• InChIKey: BEHQJPHADSETCJ-UHFFFAOYSA-N
• XLogP: 5.95
• TPSA: 135.46 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	560.66
LogP ≤ 5	5.95
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-[5-[5-[[ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-4-methyl-3-pyridinyl]-1-(oxan-2-yl)indazol-3-yl]-1H-imidazole-5-carboxylic acid?

The IUPAC name of 2-[5-[5-[[ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-4-methyl-3-pyridinyl]-1-(oxan-2-yl)indazol-3-yl]-1H-imidazole-5-carboxylic acid (CID 135992172) is 2-[5-[5-[[ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-4-methyl-3-pyridinyl]-1-(oxan-2-yl)indazol-3-yl]-1H-imidazole-5-carboxylic acid.

What is the SMILES notation for 2-[5-[5-[[ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-4-methyl-3-pyridinyl]-1-(oxan-2-yl)indazol-3-yl]-1H-imidazole-5-carboxylic acid?

The canonical SMILES for 2-[5-[5-[[ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-4-methyl-3-pyridinyl]-1-(oxan-2-yl)indazol-3-yl]-1H-imidazole-5-carboxylic acid is CCN(Cc1cncc(-c2ccc3c(c2)c(-c2ncc(C(=O)O)[nH]2)nn3C2CCCCO2)c1C)C(=O)OC(C)(C)C.

What is the InChIKey of 2-[5-[5-[[ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-4-methyl-3-pyridinyl]-1-(oxan-2-yl)indazol-3-yl]-1H-imidazole-5-carboxylic acid?

The InChIKey is BEHQJPHADSETCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H36N6O5/c1-6-35(29(39)41-30(3,4)5)17-20-14-31-15-22(18(20)2)19-10-11-24-21(13-19)26(27-32-16-23(33-27)28(37)38)34-36(24)25-9-7-8-12-40-25/h10-11,13-16,25H,6-9,12,17H2,1-5H3,(H,32,33)(H,37,38).

What are the key properties of 2-[5-[5-[[ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-4-methyl-3-pyridinyl]-1-(oxan-2-yl)indazol-3-yl]-1H-imidazole-5-carboxylic acid?

2-[5-[5-[[ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-4-methyl-3-pyridinyl]-1-(oxan-2-yl)indazol-3-yl]-1H-imidazole-5-carboxylic acid has a molecular weight of 560.66 g/mol, XLogP of 5.95, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[5-[5-[[ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-4-methyl-3-pyridinyl]-1-(oxan-2-yl)indazol-3-yl]-1H-imidazole-5-carboxylic acid is sourced from PubChem (CID 135992172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).