3-[(7S)-6-methoxycarbonyl-7-methyl-3-[(3S)-oxan-3-yl]-8,9-dihydro-7H-imidazo[4,5-f]quinolin-2-yl]-2-(4-methylphenyl)propanoic acid

C28H33N3O5 — CID 174206250

About 3-[(7S)-6-methoxycarbonyl-7-methyl-3-[(3S)-oxan-3-yl]-8,9-dihydro-7H-imidazo[4,5-f]quinolin-2-yl]-2-(4-methylphenyl)propanoic acid

3-[(7S)-6-methoxycarbonyl-7-methyl-3-[(3S)-oxan-3-yl]-8,9-dihydro-7H-imidazo[4,5-f]quinolin-2-yl]-2-(4-methylphenyl)propanoic acid (PubChem CID 174206250) has the molecular formula C28H33N3O5 and a molecular weight of 491.59 g/mol. Its IUPAC name is 3-[(7S)-6-methoxycarbonyl-7-methyl-3-[(3S)-oxan-3-yl]-8,9-dihydro-7H-imidazo[4,5-f]quinolin-2-yl]-2-(4-methylphenyl)propanoic acid.

Molecular Properties

• Compound Name: 3-[(7S)-6-methoxycarbonyl-7-methyl-3-[(3S)-oxan-3-yl]-8,9-dihydro-7H-imidazo[4,5-f]quinolin-2-yl]-2-(4-methylphenyl)propanoic acid
• PubChem CID: 174206250
• Molecular Formula: C28H33N3O5
• Molecular Weight: 491.59 g/mol
• Exact Mass: 491.24
• IUPAC Name: 3-[(7S)-6-methoxycarbonyl-7-methyl-3-[(3S)-oxan-3-yl]-8,9-dihydro-7H-imidazo[4,5-f]quinolin-2-yl]-2-(4-methylphenyl)propanoic acid
• SMILES: COC(=O)N1c2ccc3c(nc(CC(C(=O)O)c4ccc(C)cc4)n3[C@H]3CCCOC3)c2CC[C@@H]1C
• InChI: InChI=1S/C28H33N3O5/c1-17-6-9-19(10-7-17)22(27(32)33)15-25-29-26-21-11-8-18(2)30(28(34)35-3)23(21)12-13-24(26)31(25)20-5-4-14-36-16-20/h6-7,9-10,12-13,18,20,22H,4-5,8,11,14-16H2,1-3H3,(H,32,33)/t18-,20-,22?/m0/s1
• InChIKey: AKOQGGRFWDCQEZ-LCODYBDSSA-N
• XLogP: 5.01
• TPSA: 93.89 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	491.59
LogP ≤ 5	5.01
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 3-[(7S)-6-methoxycarbonyl-7-methyl-3-[(3S)-oxan-3-yl]-8,9-dihydro-7H-imidazo[4,5-f]quinolin-2-yl]-2-(4-methylphenyl)propanoic acid (CID 174206250) is 3-[(7S)-6-methoxycarbonyl-7-methyl-3-[(3S)-oxan-3-yl]-8,9-dihydro-7H-imidazo[4,5-f]quinolin-2-yl]-2-(4-methylphenyl)propanoic acid.

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

The canonical SMILES for 3-[(7S)-6-methoxycarbonyl-7-methyl-3-[(3S)-oxan-3-yl]-8,9-dihydro-7H-imidazo[4,5-f]quinolin-2-yl]-2-(4-methylphenyl)propanoic acid is COC(=O)N1c2ccc3c(nc(CC(C(=O)O)c4ccc(C)cc4)n3[C@H]3CCCOC3)c2CC[C@@H]1C.

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

The InChIKey is AKOQGGRFWDCQEZ-LCODYBDSSA-N. The full InChI is InChI=1S/C28H33N3O5/c1-17-6-9-19(10-7-17)22(27(32)33)15-25-29-26-21-11-8-18(2)30(28(34)35-3)23(21)12-13-24(26)31(25)20-5-4-14-36-16-20/h6-7,9-10,12-13,18,20,22H,4-5,8,11,14-16H2,1-3H3,(H,32,33)/t18-,20-,22?/m0/s1.

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

3-[(7S)-6-methoxycarbonyl-7-methyl-3-[(3S)-oxan-3-yl]-8,9-dihydro-7H-imidazo[4,5-f]quinolin-2-yl]-2-(4-methylphenyl)propanoic acid has a molecular weight of 491.59 g/mol, XLogP of 5.01, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(7S)-6-methoxycarbonyl-7-methyl-3-[(3S)-oxan-3-yl]-8,9-dihydro-7H-imidazo[4,5-f]quinolin-2-yl]-2-(4-methylphenyl)propanoic acid is sourced from PubChem (CID 174206250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).