(2R)-3-[(7S)-3-[(1S,3R)-3-hydroxycyclohexyl]-6-methoxycarbonyl-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinolin-2-yl]-2-phenylpropanoic acid

C28H33N3O5 — CID 164514152

About (2R)-3-[(7S)-3-[(1S,3R)-3-hydroxycyclohexyl]-6-methoxycarbonyl-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinolin-2-yl]-2-phenylpropanoic acid

(2R)-3-[(7S)-3-[(1S,3R)-3-hydroxycyclohexyl]-6-methoxycarbonyl-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinolin-2-yl]-2-phenylpropanoic acid (PubChem CID 164514152) has the molecular formula C28H33N3O5 and a molecular weight of 491.59 g/mol. Its IUPAC name is (2R)-3-[(7S)-3-[(1S,3R)-3-hydroxycyclohexyl]-6-methoxycarbonyl-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinolin-2-yl]-2-phenylpropanoic acid.

Molecular Properties

• Compound Name: (2R)-3-[(7S)-3-[(1S,3R)-3-hydroxycyclohexyl]-6-methoxycarbonyl-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinolin-2-yl]-2-phenylpropanoic acid
• PubChem CID: 164514152
• Molecular Formula: C28H33N3O5
• Molecular Weight: 491.59 g/mol
• Exact Mass: 491.24
• IUPAC Name: (2R)-3-[(7S)-3-[(1S,3R)-3-hydroxycyclohexyl]-6-methoxycarbonyl-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinolin-2-yl]-2-phenylpropanoic acid
• SMILES: COC(=O)N1c2ccc3c(nc(C[C@@H](C(=O)O)c4ccccc4)n3[C@H]3CCC[C@@H](O)C3)c2CC[C@@H]1C
• InChI: InChI=1S/C28H33N3O5/c1-17-11-12-21-23(30(17)28(35)36-2)13-14-24-26(21)29-25(31(24)19-9-6-10-20(32)15-19)16-22(27(33)34)18-7-4-3-5-8-18/h3-5,7-8,13-14,17,19-20,22,32H,6,9-12,15-16H2,1-2H3,(H,33,34)/t17-,19-,20+,22+/m0/s1
• InChIKey: LPEDMDSCGSQTOZ-LLMJNHHCSA-N
• XLogP: 4.83
• TPSA: 104.89 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	491.59
LogP ≤ 5	4.83
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (2R)-3-[(7S)-3-[(1S,3R)-3-hydroxycyclohexyl]-6-methoxycarbonyl-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinolin-2-yl]-2-phenylpropanoic acid?

The IUPAC name of (2R)-3-[(7S)-3-[(1S,3R)-3-hydroxycyclohexyl]-6-methoxycarbonyl-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinolin-2-yl]-2-phenylpropanoic acid (CID 164514152) is (2R)-3-[(7S)-3-[(1S,3R)-3-hydroxycyclohexyl]-6-methoxycarbonyl-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinolin-2-yl]-2-phenylpropanoic acid.

What is the SMILES notation for (2R)-3-[(7S)-3-[(1S,3R)-3-hydroxycyclohexyl]-6-methoxycarbonyl-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinolin-2-yl]-2-phenylpropanoic acid?

The canonical SMILES for (2R)-3-[(7S)-3-[(1S,3R)-3-hydroxycyclohexyl]-6-methoxycarbonyl-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinolin-2-yl]-2-phenylpropanoic acid is COC(=O)N1c2ccc3c(nc(C[C@@H](C(=O)O)c4ccccc4)n3[C@H]3CCC[C@@H](O)C3)c2CC[C@@H]1C.

What is the InChIKey of (2R)-3-[(7S)-3-[(1S,3R)-3-hydroxycyclohexyl]-6-methoxycarbonyl-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinolin-2-yl]-2-phenylpropanoic acid?

The InChIKey is LPEDMDSCGSQTOZ-LLMJNHHCSA-N. The full InChI is InChI=1S/C28H33N3O5/c1-17-11-12-21-23(30(17)28(35)36-2)13-14-24-26(21)29-25(31(24)19-9-6-10-20(32)15-19)16-22(27(33)34)18-7-4-3-5-8-18/h3-5,7-8,13-14,17,19-20,22,32H,6,9-12,15-16H2,1-2H3,(H,33,34)/t17-,19-,20+,22+/m0/s1.

What are the key properties of (2R)-3-[(7S)-3-[(1S,3R)-3-hydroxycyclohexyl]-6-methoxycarbonyl-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinolin-2-yl]-2-phenylpropanoic acid?

(2R)-3-[(7S)-3-[(1S,3R)-3-hydroxycyclohexyl]-6-methoxycarbonyl-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinolin-2-yl]-2-phenylpropanoic acid has a molecular weight of 491.59 g/mol, XLogP of 4.83, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-3-[(7S)-3-[(1S,3R)-3-hydroxycyclohexyl]-6-methoxycarbonyl-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinolin-2-yl]-2-phenylpropanoic acid is sourced from PubChem (CID 164514152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).