trans-(1R,3R)-3-[(7S)-2-(2-hydroxy-1-phenylethyl)-6-methoxycarbonyl-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinolin-3-yl]cyclohexane-1-carboxylic acid

C28H33N3O5 — CID 174210084

About trans-(1R,3R)-3-[(7S)-2-(2-hydroxy-1-phenylethyl)-6-methoxycarbonyl-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinolin-3-yl]cyclohexane-1-carboxylic acid

trans-(1R,3R)-3-[(7S)-2-(2-hydroxy-1-phenylethyl)-6-methoxycarbonyl-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinolin-3-yl]cyclohexane-1-carboxylic acid (PubChem CID 174210084) has the molecular formula C28H33N3O5 and a molecular weight of 491.59 g/mol. Its IUPAC name is trans-(1R,3R)-3-[(7S)-2-(2-hydroxy-1-phenylethyl)-6-methoxycarbonyl-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinolin-3-yl]cyclohexane-1-carboxylic acid.

Molecular Properties

• Compound Name: trans-(1R,3R)-3-[(7S)-2-(2-hydroxy-1-phenylethyl)-6-methoxycarbonyl-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinolin-3-yl]cyclohexane-1-carboxylic acid
• PubChem CID: 174210084
• Molecular Formula: C28H33N3O5
• Molecular Weight: 491.59 g/mol
• Exact Mass: 491.24
• IUPAC Name: trans-(1R,3R)-3-[(7S)-2-(2-hydroxy-1-phenylethyl)-6-methoxycarbonyl-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinolin-3-yl]cyclohexane-1-carboxylic acid
• SMILES: COC(=O)N1c2ccc3c(nc(C(CO)c4ccccc4)n3[C@@H]3CCC[C@@H](C(=O)O)C3)c2CC[C@@H]1C
• InChI: InChI=1S/C28H33N3O5/c1-17-11-12-21-23(30(17)28(35)36-2)13-14-24-25(21)29-26(22(16-32)18-7-4-3-5-8-18)31(24)20-10-6-9-19(15-20)27(33)34/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: YZYFDQUIROKYPF-UHNWOBQGSA-N
• XLogP: 4.88
• 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	4.88
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of trans-(1R,3R)-3-[(7S)-2-(2-hydroxy-1-phenylethyl)-6-methoxycarbonyl-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinolin-3-yl]cyclohexane-1-carboxylic acid (CID 174210084) is trans-(1R,3R)-3-[(7S)-2-(2-hydroxy-1-phenylethyl)-6-methoxycarbonyl-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinolin-3-yl]cyclohexane-1-carboxylic acid.

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

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

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

The InChIKey is YZYFDQUIROKYPF-UHNWOBQGSA-N. The full InChI is InChI=1S/C28H33N3O5/c1-17-11-12-21-23(30(17)28(35)36-2)13-14-24-25(21)29-26(22(16-32)18-7-4-3-5-8-18)31(24)20-10-6-9-19(15-20)27(33)34/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 trans-(1R,3R)-3-[(7S)-2-(2-hydroxy-1-phenylethyl)-6-methoxycarbonyl-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinolin-3-yl]cyclohexane-1-carboxylic acid?

trans-(1R,3R)-3-[(7S)-2-(2-hydroxy-1-phenylethyl)-6-methoxycarbonyl-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinolin-3-yl]cyclohexane-1-carboxylic acid has a molecular weight of 491.59 g/mol, XLogP of 4.88, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for trans-(1R,3R)-3-[(7S)-2-(2-hydroxy-1-phenylethyl)-6-methoxycarbonyl-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinolin-3-yl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 174210084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).