5-[2-[(5,6-diethyl-2,3-dihydro-1H-inden-2-yl)amino]-1-hydroxyethyl]-8-phenylmethoxy-1H-quinolin-2-one;oxalic acid

C33H36N2O7 — CID 175345091

About 5-[2-[(5,6-diethyl-2,3-dihydro-1H-inden-2-yl)amino]-1-hydroxyethyl]-8-phenylmethoxy-1H-quinolin-2-one;oxalic acid

5-[2-[(5,6-diethyl-2,3-dihydro-1H-inden-2-yl)amino]-1-hydroxyethyl]-8-phenylmethoxy-1H-quinolin-2-one;oxalic acid (PubChem CID 175345091) has the molecular formula C33H36N2O7 and a molecular weight of 572.66 g/mol. Its IUPAC name is 5-[2-[(5,6-diethyl-2,3-dihydro-1H-inden-2-yl)amino]-1-hydroxyethyl]-8-phenylmethoxy-1H-quinolin-2-one;oxalic acid.

Molecular Properties

• Compound Name: 5-[2-[(5,6-diethyl-2,3-dihydro-1H-inden-2-yl)amino]-1-hydroxyethyl]-8-phenylmethoxy-1H-quinolin-2-one;oxalic acid
• PubChem CID: 175345091
• Molecular Formula: C33H36N2O7
• Molecular Weight: 572.66 g/mol
• Exact Mass: 572.25
• IUPAC Name: 5-[2-[(5,6-diethyl-2,3-dihydro-1H-inden-2-yl)amino]-1-hydroxyethyl]-8-phenylmethoxy-1H-quinolin-2-one;oxalic acid
• SMILES: CCc1cc2c(cc1CC)CC(NCC(O)c1ccc(OCc3ccccc3)c3[nH]c(=O)ccc13)C2.O=C(O)C(=O)O
• InChI: InChI=1S/C31H34N2O3.C2H2O4/c1-3-21-14-23-16-25(17-24(23)15-22(21)4-2)32-18-28(34)26-10-12-29(31-27(26)11-13-30(35)33-31)36-19-20-8-6-5-7-9-20;3-1(4)2(5)6/h5-15,25,28,32,34H,3-4,16-19H2,1-2H3,(H,33,35);(H,3,4)(H,5,6)
• InChIKey: ZVOGVASFRJBFNW-UHFFFAOYSA-N
• XLogP: 4.18
• TPSA: 148.95 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	572.66
LogP ≤ 5	4.18
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[2-[(5,6-diethyl-2,3-dihydro-1H-inden-2-yl)amino]-1-hydroxyethyl]-8-phenylmethoxy-1H-quinolin-2-one;oxalic acid?

The IUPAC name of 5-[2-[(5,6-diethyl-2,3-dihydro-1H-inden-2-yl)amino]-1-hydroxyethyl]-8-phenylmethoxy-1H-quinolin-2-one;oxalic acid (CID 175345091) is 5-[2-[(5,6-diethyl-2,3-dihydro-1H-inden-2-yl)amino]-1-hydroxyethyl]-8-phenylmethoxy-1H-quinolin-2-one;oxalic acid.

What is the SMILES notation for 5-[2-[(5,6-diethyl-2,3-dihydro-1H-inden-2-yl)amino]-1-hydroxyethyl]-8-phenylmethoxy-1H-quinolin-2-one;oxalic acid?

The canonical SMILES for 5-[2-[(5,6-diethyl-2,3-dihydro-1H-inden-2-yl)amino]-1-hydroxyethyl]-8-phenylmethoxy-1H-quinolin-2-one;oxalic acid is CCc1cc2c(cc1CC)CC(NCC(O)c1ccc(OCc3ccccc3)c3[nH]c(=O)ccc13)C2.O=C(O)C(=O)O.

What is the InChIKey of 5-[2-[(5,6-diethyl-2,3-dihydro-1H-inden-2-yl)amino]-1-hydroxyethyl]-8-phenylmethoxy-1H-quinolin-2-one;oxalic acid?

The InChIKey is ZVOGVASFRJBFNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H34N2O3.C2H2O4/c1-3-21-14-23-16-25(17-24(23)15-22(21)4-2)32-18-28(34)26-10-12-29(31-27(26)11-13-30(35)33-31)36-19-20-8-6-5-7-9-20;3-1(4)2(5)6/h5-15,25,28,32,34H,3-4,16-19H2,1-2H3,(H,33,35);(H,3,4)(H,5,6).

What are the key properties of 5-[2-[(5,6-diethyl-2,3-dihydro-1H-inden-2-yl)amino]-1-hydroxyethyl]-8-phenylmethoxy-1H-quinolin-2-one;oxalic acid?

5-[2-[(5,6-diethyl-2,3-dihydro-1H-inden-2-yl)amino]-1-hydroxyethyl]-8-phenylmethoxy-1H-quinolin-2-one;oxalic acid has a molecular weight of 572.66 g/mol, XLogP of 4.18, 9 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[2-[(5,6-diethyl-2,3-dihydro-1H-inden-2-yl)amino]-1-hydroxyethyl]-8-phenylmethoxy-1H-quinolin-2-one;oxalic acid is sourced from PubChem (CID 175345091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).