3-[6-methoxycarbonyl-7-methyl-3-(piperidin-4-ylmethyl)-8,9-dihydro-7H-imidazo[4,5-f]quinolin-2-yl]-2-phenylpropanoic acid

C28H34N4O4 — CID 174208683

About 3-[6-methoxycarbonyl-7-methyl-3-(piperidin-4-ylmethyl)-8,9-dihydro-7H-imidazo[4,5-f]quinolin-2-yl]-2-phenylpropanoic acid

3-[6-methoxycarbonyl-7-methyl-3-(piperidin-4-ylmethyl)-8,9-dihydro-7H-imidazo[4,5-f]quinolin-2-yl]-2-phenylpropanoic acid (PubChem CID 174208683) has the molecular formula C28H34N4O4 and a molecular weight of 490.60 g/mol. Its IUPAC name is 3-[6-methoxycarbonyl-7-methyl-3-(piperidin-4-ylmethyl)-8,9-dihydro-7H-imidazo[4,5-f]quinolin-2-yl]-2-phenylpropanoic acid.

Molecular Properties

• Compound Name: 3-[6-methoxycarbonyl-7-methyl-3-(piperidin-4-ylmethyl)-8,9-dihydro-7H-imidazo[4,5-f]quinolin-2-yl]-2-phenylpropanoic acid
• PubChem CID: 174208683
• Molecular Formula: C28H34N4O4
• Molecular Weight: 490.60 g/mol
• Exact Mass: 490.26
• IUPAC Name: 3-[6-methoxycarbonyl-7-methyl-3-(piperidin-4-ylmethyl)-8,9-dihydro-7H-imidazo[4,5-f]quinolin-2-yl]-2-phenylpropanoic acid
• SMILES: COC(=O)N1c2ccc3c(nc(CC(C(=O)O)c4ccccc4)n3CC3CCNCC3)c2CCC1C
• InChI: InChI=1S/C28H34N4O4/c1-18-8-9-21-23(32(18)28(35)36-2)10-11-24-26(21)30-25(31(24)17-19-12-14-29-15-13-19)16-22(27(33)34)20-6-4-3-5-7-20/h3-7,10-11,18-19,22,29H,8-9,12-17H2,1-2H3,(H,33,34)
• InChIKey: UOVOTSUOILXXCK-UHFFFAOYSA-N
• XLogP: 4.35
• TPSA: 96.69 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	490.60
LogP ≤ 5	4.35
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 3-[6-methoxycarbonyl-7-methyl-3-(piperidin-4-ylmethyl)-8,9-dihydro-7H-imidazo[4,5-f]quinolin-2-yl]-2-phenylpropanoic acid?

The IUPAC name of 3-[6-methoxycarbonyl-7-methyl-3-(piperidin-4-ylmethyl)-8,9-dihydro-7H-imidazo[4,5-f]quinolin-2-yl]-2-phenylpropanoic acid (CID 174208683) is 3-[6-methoxycarbonyl-7-methyl-3-(piperidin-4-ylmethyl)-8,9-dihydro-7H-imidazo[4,5-f]quinolin-2-yl]-2-phenylpropanoic acid.

What is the SMILES notation for 3-[6-methoxycarbonyl-7-methyl-3-(piperidin-4-ylmethyl)-8,9-dihydro-7H-imidazo[4,5-f]quinolin-2-yl]-2-phenylpropanoic acid?

The canonical SMILES for 3-[6-methoxycarbonyl-7-methyl-3-(piperidin-4-ylmethyl)-8,9-dihydro-7H-imidazo[4,5-f]quinolin-2-yl]-2-phenylpropanoic acid is COC(=O)N1c2ccc3c(nc(CC(C(=O)O)c4ccccc4)n3CC3CCNCC3)c2CCC1C.

What is the InChIKey of 3-[6-methoxycarbonyl-7-methyl-3-(piperidin-4-ylmethyl)-8,9-dihydro-7H-imidazo[4,5-f]quinolin-2-yl]-2-phenylpropanoic acid?

The InChIKey is UOVOTSUOILXXCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34N4O4/c1-18-8-9-21-23(32(18)28(35)36-2)10-11-24-26(21)30-25(31(24)17-19-12-14-29-15-13-19)16-22(27(33)34)20-6-4-3-5-7-20/h3-7,10-11,18-19,22,29H,8-9,12-17H2,1-2H3,(H,33,34).

What are the key properties of 3-[6-methoxycarbonyl-7-methyl-3-(piperidin-4-ylmethyl)-8,9-dihydro-7H-imidazo[4,5-f]quinolin-2-yl]-2-phenylpropanoic acid?

3-[6-methoxycarbonyl-7-methyl-3-(piperidin-4-ylmethyl)-8,9-dihydro-7H-imidazo[4,5-f]quinolin-2-yl]-2-phenylpropanoic acid has a molecular weight of 490.60 g/mol, XLogP of 4.35, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[6-methoxycarbonyl-7-methyl-3-(piperidin-4-ylmethyl)-8,9-dihydro-7H-imidazo[4,5-f]quinolin-2-yl]-2-phenylpropanoic acid is sourced from PubChem (CID 174208683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).