3-[[4-[2-(1H-imidazol-2-ylamino)ethyl]-3-oxo-1,4-benzoxazin-7-yl]amino]-3-pyridin-3-ylpropanoic acid

C21H22N6O4 — CID 10127084

About 3-[[4-[2-(1H-imidazol-2-ylamino)ethyl]-3-oxo-1,4-benzoxazin-7-yl]amino]-3-pyridin-3-ylpropanoic acid

3-[[4-[2-(1H-imidazol-2-ylamino)ethyl]-3-oxo-1,4-benzoxazin-7-yl]amino]-3-pyridin-3-ylpropanoic acid (PubChem CID 10127084) has the molecular formula C21H22N6O4 and a molecular weight of 422.45 g/mol. Its IUPAC name is 3-[[4-[2-(1H-imidazol-2-ylamino)ethyl]-3-oxo-1,4-benzoxazin-7-yl]amino]-3-pyridin-3-ylpropanoic acid.

Molecular Properties

• Compound Name: 3-[[4-[2-(1H-imidazol-2-ylamino)ethyl]-3-oxo-1,4-benzoxazin-7-yl]amino]-3-pyridin-3-ylpropanoic acid
• PubChem CID: 10127084
• Molecular Formula: C21H22N6O4
• Molecular Weight: 422.45 g/mol
• Exact Mass: 422.17
• IUPAC Name: 3-[[4-[2-(1H-imidazol-2-ylamino)ethyl]-3-oxo-1,4-benzoxazin-7-yl]amino]-3-pyridin-3-ylpropanoic acid
• SMILES: O=C(O)CC(Nc1ccc2c(c1)OCC(=O)N2CCNc1ncc[nH]1)c1cccnc1
• InChI: InChI=1S/C21H22N6O4/c28-19-13-31-18-10-15(26-16(11-20(29)30)14-2-1-5-22-12-14)3-4-17(18)27(19)9-8-25-21-23-6-7-24-21/h1-7,10,12,16,26H,8-9,11,13H2,(H,29,30)(H2,23,24,25)
• InChIKey: IOKKPPKNMVCOGU-UHFFFAOYSA-N
• XLogP: 2.27
• TPSA: 132.47 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	422.45
LogP ≤ 5	2.27
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 3-[[4-[2-(1H-imidazol-2-ylamino)ethyl]-3-oxo-1,4-benzoxazin-7-yl]amino]-3-pyridin-3-ylpropanoic acid?

The IUPAC name of 3-[[4-[2-(1H-imidazol-2-ylamino)ethyl]-3-oxo-1,4-benzoxazin-7-yl]amino]-3-pyridin-3-ylpropanoic acid (CID 10127084) is 3-[[4-[2-(1H-imidazol-2-ylamino)ethyl]-3-oxo-1,4-benzoxazin-7-yl]amino]-3-pyridin-3-ylpropanoic acid.

What is the SMILES notation for 3-[[4-[2-(1H-imidazol-2-ylamino)ethyl]-3-oxo-1,4-benzoxazin-7-yl]amino]-3-pyridin-3-ylpropanoic acid?

The canonical SMILES for 3-[[4-[2-(1H-imidazol-2-ylamino)ethyl]-3-oxo-1,4-benzoxazin-7-yl]amino]-3-pyridin-3-ylpropanoic acid is O=C(O)CC(Nc1ccc2c(c1)OCC(=O)N2CCNc1ncc[nH]1)c1cccnc1.

What is the InChIKey of 3-[[4-[2-(1H-imidazol-2-ylamino)ethyl]-3-oxo-1,4-benzoxazin-7-yl]amino]-3-pyridin-3-ylpropanoic acid?

The InChIKey is IOKKPPKNMVCOGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N6O4/c28-19-13-31-18-10-15(26-16(11-20(29)30)14-2-1-5-22-12-14)3-4-17(18)27(19)9-8-25-21-23-6-7-24-21/h1-7,10,12,16,26H,8-9,11,13H2,(H,29,30)(H2,23,24,25).

What are the key properties of 3-[[4-[2-(1H-imidazol-2-ylamino)ethyl]-3-oxo-1,4-benzoxazin-7-yl]amino]-3-pyridin-3-ylpropanoic acid?

3-[[4-[2-(1H-imidazol-2-ylamino)ethyl]-3-oxo-1,4-benzoxazin-7-yl]amino]-3-pyridin-3-ylpropanoic acid has a molecular weight of 422.45 g/mol, XLogP of 2.27, 9 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[4-[2-(1H-imidazol-2-ylamino)ethyl]-3-oxo-1,4-benzoxazin-7-yl]amino]-3-pyridin-3-ylpropanoic acid is sourced from PubChem (CID 10127084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).