6-(1-hydroxyethyl)-4-methyl-3-[[(4-methyl-2-oxochromen-7-yl)amino]methyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid

C21H22N2O6 — CID 146356685

About 6-(1-hydroxyethyl)-4-methyl-3-[[(4-methyl-2-oxochromen-7-yl)amino]methyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid

6-(1-hydroxyethyl)-4-methyl-3-[[(4-methyl-2-oxochromen-7-yl)amino]methyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid (PubChem CID 146356685) has the molecular formula C21H22N2O6 and a molecular weight of 398.42 g/mol. Its IUPAC name is 6-(1-hydroxyethyl)-4-methyl-3-[[(4-methyl-2-oxochromen-7-yl)amino]methyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid.

Molecular Properties

• Compound Name: 6-(1-hydroxyethyl)-4-methyl-3-[[(4-methyl-2-oxochromen-7-yl)amino]methyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
• PubChem CID: 146356685
• Molecular Formula: C21H22N2O6
• Molecular Weight: 398.42 g/mol
• Exact Mass: 398.15
• IUPAC Name: 6-(1-hydroxyethyl)-4-methyl-3-[[(4-methyl-2-oxochromen-7-yl)amino]methyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
• SMILES: Cc1cc(=O)oc2cc(NCC3=C(C(=O)O)N4C(=O)C(C(C)O)C4C3C)ccc12
• InChI: InChI=1S/C21H22N2O6/c1-9-6-16(25)29-15-7-12(4-5-13(9)15)22-8-14-10(2)18-17(11(3)24)20(26)23(18)19(14)21(27)28/h4-7,10-11,17-18,22,24H,8H2,1-3H3,(H,27,28)
• InChIKey: CVVBTFYKYDOZAV-UHFFFAOYSA-N
• XLogP: 1.71
• TPSA: 120.08 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	398.42
LogP ≤ 5	1.71
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-(1-hydroxyethyl)-4-methyl-3-[[(4-methyl-2-oxochromen-7-yl)amino]methyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?

The IUPAC name of 6-(1-hydroxyethyl)-4-methyl-3-[[(4-methyl-2-oxochromen-7-yl)amino]methyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid (CID 146356685) is 6-(1-hydroxyethyl)-4-methyl-3-[[(4-methyl-2-oxochromen-7-yl)amino]methyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid.

What is the SMILES notation for 6-(1-hydroxyethyl)-4-methyl-3-[[(4-methyl-2-oxochromen-7-yl)amino]methyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?

The canonical SMILES for 6-(1-hydroxyethyl)-4-methyl-3-[[(4-methyl-2-oxochromen-7-yl)amino]methyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid is Cc1cc(=O)oc2cc(NCC3=C(C(=O)O)N4C(=O)C(C(C)O)C4C3C)ccc12.

What is the InChIKey of 6-(1-hydroxyethyl)-4-methyl-3-[[(4-methyl-2-oxochromen-7-yl)amino]methyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?

The InChIKey is CVVBTFYKYDOZAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N2O6/c1-9-6-16(25)29-15-7-12(4-5-13(9)15)22-8-14-10(2)18-17(11(3)24)20(26)23(18)19(14)21(27)28/h4-7,10-11,17-18,22,24H,8H2,1-3H3,(H,27,28).

What are the key properties of 6-(1-hydroxyethyl)-4-methyl-3-[[(4-methyl-2-oxochromen-7-yl)amino]methyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?

6-(1-hydroxyethyl)-4-methyl-3-[[(4-methyl-2-oxochromen-7-yl)amino]methyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid has a molecular weight of 398.42 g/mol, XLogP of 1.71, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 6-(1-hydroxyethyl)-4-methyl-3-[[(4-methyl-2-oxochromen-7-yl)amino]methyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid is sourced from PubChem (CID 146356685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).