trans-(1R,3R)-3-[3-[(2R)-1-[5-[4-[3-[(2R)-1-(3-fluoro-4-methylphenyl)propan-2-yl]-8-methoxycarbonyl-7,9-dihydro-6H-imidazo[4,5-h]isoquinolin-2-yl]cyclohexanecarbonyl]oxy-2-methylphenyl]propan-2-yl]-8-methoxycarbonyl-7,9-dihydro-6H-imidazo[4,5-h]isoquinolin-2-yl]cyclohexane-1-carboxylic acid

C58H67FN6O8 — CID 155133145

About trans-(1R,3R)-3-[3-[(2R)-1-[5-[4-[3-[(2R)-1-(3-fluoro-4-methylphenyl)propan-2-yl]-8-methoxycarbonyl-7,9-dihydro-6H-imidazo[4,5-h]isoquinolin-2-yl]cyclohexanecarbonyl]oxy-2-methylphenyl]propan-2-yl]-8-methoxycarbonyl-7,9-dihydro-6H-imidazo[4,5-h]isoquinolin-2-yl]cyclohexane-1-carboxylic acid

trans-(1R,3R)-3-[3-[(2R)-1-[5-[4-[3-[(2R)-1-(3-fluoro-4-methylphenyl)propan-2-yl]-8-methoxycarbonyl-7,9-dihydro-6H-imidazo[4,5-h]isoquinolin-2-yl]cyclohexanecarbonyl]oxy-2-methylphenyl]propan-2-yl]-8-methoxycarbonyl-7,9-dihydro-6H-imidazo[4,5-h]isoquinolin-2-yl]cyclohexane-1-carboxylic acid (PubChem CID 155133145) has the molecular formula C58H67FN6O8 and a molecular weight of 995.21 g/mol. Its IUPAC name is trans-(1R,3R)-3-[3-[(2R)-1-[5-[4-[3-[(2R)-1-(3-fluoro-4-methylphenyl)propan-2-yl]-8-methoxycarbonyl-7,9-dihydro-6H-imidazo[4,5-h]isoquinolin-2-yl]cyclohexanecarbonyl]oxy-2-methylphenyl]propan-2-yl]-8-methoxycarbonyl-7,9-dihydro-6H-imidazo[4,5-h]isoquinolin-2-yl]cyclohexane-1-carboxylic acid.

Molecular Properties

• Compound Name: trans-(1R,3R)-3-[3-[(2R)-1-[5-[4-[3-[(2R)-1-(3-fluoro-4-methylphenyl)propan-2-yl]-8-methoxycarbonyl-7,9-dihydro-6H-imidazo[4,5-h]isoquinolin-2-yl]cyclohexanecarbonyl]oxy-2-methylphenyl]propan-2-yl]-8-methoxycarbonyl-7,9-dihydro-6H-imidazo[4,5-h]isoquinolin-2-yl]cyclohexane-1-carboxylic acid
• PubChem CID: 155133145
• Molecular Formula: C58H67FN6O8
• Molecular Weight: 995.21 g/mol
• Exact Mass: 994.50
• IUPAC Name: trans-(1R,3R)-3-[3-[(2R)-1-[5-[4-[3-[(2R)-1-(3-fluoro-4-methylphenyl)propan-2-yl]-8-methoxycarbonyl-7,9-dihydro-6H-imidazo[4,5-h]isoquinolin-2-yl]cyclohexanecarbonyl]oxy-2-methylphenyl]propan-2-yl]-8-methoxycarbonyl-7,9-dihydro-6H-imidazo[4,5-h]isoquinolin-2-yl]cyclohexane-1-carboxylic acid
• SMILES: COC(=O)N1CCc2ccc3c(nc(C4CCC(C(=O)Oc5ccc(C)c(C[C@@H](C)n6c([C@@H]7CCC[C@@H](C(=O)O)C7)nc7c8c(ccc76)CCN(C(=O)OC)C8)c5)CC4)n3[C@H](C)Cc3ccc(C)c(F)c3)c2C1
• InChI: InChI=1S/C58H67FN6O8/c1-33-11-19-45(30-44(33)27-36(4)65-50-21-18-39-23-25-63(58(70)72-6)32-47(39)52(50)61-54(65)42-8-7-9-43(29-42)55(66)67)73-56(68)41-15-13-40(14-16-41)53-60-51-46-31-62(57(69)71-5)24-22-38(46)17-20-49(51)64(53)35(3)26-37-12-10-34(2)48(59)28-37/h10-12,17-21,28,30,35-36,40-43H,7-9,13-16,22-27,29,31-32H2,1-6H3,(H,66,67)/t35-,36-,40?,41?,42-,43-/m1/s1
• InChIKey: SJUGVCSWGURWLK-KWRITFIGSA-N
• XLogP: 11.24
• TPSA: 158.32 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 11
• Heavy Atoms: 73
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	995.21
LogP ≤ 5	11.24
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of trans-(1R,3R)-3-[3-[(2R)-1-[5-[4-[3-[(2R)-1-(3-fluoro-4-methylphenyl)propan-2-yl]-8-methoxycarbonyl-7,9-dihydro-6H-imidazo[4,5-h]isoquinolin-2-yl]cyclohexanecarbonyl]oxy-2-methylphenyl]propan-2-yl]-8-methoxycarbonyl-7,9-dihydro-6H-imidazo[4,5-h]isoquinolin-2-yl]cyclohexane-1-carboxylic acid?

The IUPAC name of trans-(1R,3R)-3-[3-[(2R)-1-[5-[4-[3-[(2R)-1-(3-fluoro-4-methylphenyl)propan-2-yl]-8-methoxycarbonyl-7,9-dihydro-6H-imidazo[4,5-h]isoquinolin-2-yl]cyclohexanecarbonyl]oxy-2-methylphenyl]propan-2-yl]-8-methoxycarbonyl-7,9-dihydro-6H-imidazo[4,5-h]isoquinolin-2-yl]cyclohexane-1-carboxylic acid (CID 155133145) is trans-(1R,3R)-3-[3-[(2R)-1-[5-[4-[3-[(2R)-1-(3-fluoro-4-methylphenyl)propan-2-yl]-8-methoxycarbonyl-7,9-dihydro-6H-imidazo[4,5-h]isoquinolin-2-yl]cyclohexanecarbonyl]oxy-2-methylphenyl]propan-2-yl]-8-methoxycarbonyl-7,9-dihydro-6H-imidazo[4,5-h]isoquinolin-2-yl]cyclohexane-1-carboxylic acid.

What is the SMILES notation for trans-(1R,3R)-3-[3-[(2R)-1-[5-[4-[3-[(2R)-1-(3-fluoro-4-methylphenyl)propan-2-yl]-8-methoxycarbonyl-7,9-dihydro-6H-imidazo[4,5-h]isoquinolin-2-yl]cyclohexanecarbonyl]oxy-2-methylphenyl]propan-2-yl]-8-methoxycarbonyl-7,9-dihydro-6H-imidazo[4,5-h]isoquinolin-2-yl]cyclohexane-1-carboxylic acid?

The canonical SMILES for trans-(1R,3R)-3-[3-[(2R)-1-[5-[4-[3-[(2R)-1-(3-fluoro-4-methylphenyl)propan-2-yl]-8-methoxycarbonyl-7,9-dihydro-6H-imidazo[4,5-h]isoquinolin-2-yl]cyclohexanecarbonyl]oxy-2-methylphenyl]propan-2-yl]-8-methoxycarbonyl-7,9-dihydro-6H-imidazo[4,5-h]isoquinolin-2-yl]cyclohexane-1-carboxylic acid is COC(=O)N1CCc2ccc3c(nc(C4CCC(C(=O)Oc5ccc(C)c(C[C@@H](C)n6c([C@@H]7CCC[C@@H](C(=O)O)C7)nc7c8c(ccc76)CCN(C(=O)OC)C8)c5)CC4)n3[C@H](C)Cc3ccc(C)c(F)c3)c2C1.

What is the InChIKey of trans-(1R,3R)-3-[3-[(2R)-1-[5-[4-[3-[(2R)-1-(3-fluoro-4-methylphenyl)propan-2-yl]-8-methoxycarbonyl-7,9-dihydro-6H-imidazo[4,5-h]isoquinolin-2-yl]cyclohexanecarbonyl]oxy-2-methylphenyl]propan-2-yl]-8-methoxycarbonyl-7,9-dihydro-6H-imidazo[4,5-h]isoquinolin-2-yl]cyclohexane-1-carboxylic acid?

The InChIKey is SJUGVCSWGURWLK-KWRITFIGSA-N. The full InChI is InChI=1S/C58H67FN6O8/c1-33-11-19-45(30-44(33)27-36(4)65-50-21-18-39-23-25-63(58(70)72-6)32-47(39)52(50)61-54(65)42-8-7-9-43(29-42)55(66)67)73-56(68)41-15-13-40(14-16-41)53-60-51-46-31-62(57(69)71-5)24-22-38(46)17-20-49(51)64(53)35(3)26-37-12-10-34(2)48(59)28-37/h10-12,17-21,28,30,35-36,40-43H,7-9,13-16,22-27,29,31-32H2,1-6H3,(H,66,67)/t35-,36-,40?,41?,42-,43-/m1/s1.

What are the key properties of trans-(1R,3R)-3-[3-[(2R)-1-[5-[4-[3-[(2R)-1-(3-fluoro-4-methylphenyl)propan-2-yl]-8-methoxycarbonyl-7,9-dihydro-6H-imidazo[4,5-h]isoquinolin-2-yl]cyclohexanecarbonyl]oxy-2-methylphenyl]propan-2-yl]-8-methoxycarbonyl-7,9-dihydro-6H-imidazo[4,5-h]isoquinolin-2-yl]cyclohexane-1-carboxylic acid?

trans-(1R,3R)-3-[3-[(2R)-1-[5-[4-[3-[(2R)-1-(3-fluoro-4-methylphenyl)propan-2-yl]-8-methoxycarbonyl-7,9-dihydro-6H-imidazo[4,5-h]isoquinolin-2-yl]cyclohexanecarbonyl]oxy-2-methylphenyl]propan-2-yl]-8-methoxycarbonyl-7,9-dihydro-6H-imidazo[4,5-h]isoquinolin-2-yl]cyclohexane-1-carboxylic acid has a molecular weight of 995.21 g/mol, XLogP of 11.24, 11 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for trans-(1R,3R)-3-[3-[(2R)-1-[5-[4-[3-[(2R)-1-(3-fluoro-4-methylphenyl)propan-2-yl]-8-methoxycarbonyl-7,9-dihydro-6H-imidazo[4,5-h]isoquinolin-2-yl]cyclohexanecarbonyl]oxy-2-methylphenyl]propan-2-yl]-8-methoxycarbonyl-7,9-dihydro-6H-imidazo[4,5-h]isoquinolin-2-yl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 155133145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).