tert-butyl 2-[[3-[(4-fluorophenyl)methyl]-9-[(4-methoxyphenyl)methoxy]-7-methyl-8-oxo-6H-pyrrolo[3,4-g]quinoline-5-carbonyl]amino]-2-methylpropanoate;2-[[3-[(4-fluorophenyl)methyl]-9-hydroxy-7-methyl-8-oxo-6H-pyrrolo[3,4-g]quinoline-5-carbonyl]amino]-2-methylpropanoic acid;3-[(4-fluorophenyl)methyl]-9-[(4-methoxyphenyl)methoxy]-7-methyl-8-oxo-6H-pyrrolo[3,4-g]quinoline-5-carboxylic acid

C88H83F3N8O16 — CID 159531691

About tert-butyl 2-[[3-[(4-fluorophenyl)methyl]-9-[(4-methoxyphenyl)methoxy]-7-methyl-8-oxo-6H-pyrrolo[3,4-g]quinoline-5-carbonyl]amino]-2-methylpropanoate;2-[[3-[(4-fluorophenyl)methyl]-9-hydroxy-7-methyl-8-oxo-6H-pyrrolo[3,4-g]quinoline-5-carbonyl]amino]-2-methylpropanoic acid;3-[(4-fluorophenyl)methyl]-9-[(4-methoxyphenyl)methoxy]-7-methyl-8-oxo-6H-pyrrolo[3,4-g]quinoline-5-carboxylic acid

tert-butyl 2-[[3-[(4-fluorophenyl)methyl]-9-[(4-methoxyphenyl)methoxy]-7-methyl-8-oxo-6H-pyrrolo[3,4-g]quinoline-5-carbonyl]amino]-2-methylpropanoate;2-[[3-[(4-fluorophenyl)methyl]-9-hydroxy-7-methyl-8-oxo-6H-pyrrolo[3,4-g]quinoline-5-carbonyl]amino]-2-methylpropanoic acid;3-[(4-fluorophenyl)methyl]-9-[(4-methoxyphenyl)methoxy]-7-methyl-8-oxo-6H-pyrrolo[3,4-g]quinoline-5-carboxylic acid (PubChem CID 159531691) has the molecular formula C88H83F3N8O16 and a molecular weight of 1565.67 g/mol. Its IUPAC name is tert-butyl 2-[[3-[(4-fluorophenyl)methyl]-9-[(4-methoxyphenyl)methoxy]-7-methyl-8-oxo-6H-pyrrolo[3,4-g]quinoline-5-carbonyl]amino]-2-methylpropanoate;2-[[3-[(4-fluorophenyl)methyl]-9-hydroxy-7-methyl-8-oxo-6H-pyrrolo[3,4-g]quinoline-5-carbonyl]amino]-2-methylpropanoic acid;3-[(4-fluorophenyl)methyl]-9-[(4-methoxyphenyl)methoxy]-7-methyl-8-oxo-6H-pyrrolo[3,4-g]quinoline-5-carboxylic acid.

Molecular Properties

• Compound Name: tert-butyl 2-[[3-[(4-fluorophenyl)methyl]-9-[(4-methoxyphenyl)methoxy]-7-methyl-8-oxo-6H-pyrrolo[3,4-g]quinoline-5-carbonyl]amino]-2-methylpropanoate;2-[[3-[(4-fluorophenyl)methyl]-9-hydroxy-7-methyl-8-oxo-6H-pyrrolo[3,4-g]quinoline-5-carbonyl]amino]-2-methylpropanoic acid;3-[(4-fluorophenyl)methyl]-9-[(4-methoxyphenyl)methoxy]-7-methyl-8-oxo-6H-pyrrolo[3,4-g]quinoline-5-carboxylic acid
• PubChem CID: 159531691
• Molecular Formula: C88H83F3N8O16
• Molecular Weight: 1565.67 g/mol
• Exact Mass: 1564.59
• IUPAC Name: tert-butyl 2-[[3-[(4-fluorophenyl)methyl]-9-[(4-methoxyphenyl)methoxy]-7-methyl-8-oxo-6H-pyrrolo[3,4-g]quinoline-5-carbonyl]amino]-2-methylpropanoate;2-[[3-[(4-fluorophenyl)methyl]-9-hydroxy-7-methyl-8-oxo-6H-pyrrolo[3,4-g]quinoline-5-carbonyl]amino]-2-methylpropanoic acid;3-[(4-fluorophenyl)methyl]-9-[(4-methoxyphenyl)methoxy]-7-methyl-8-oxo-6H-pyrrolo[3,4-g]quinoline-5-carboxylic acid
• SMILES: CN1Cc2c(c(O)c3ncc(Cc4ccc(F)cc4)cc3c2C(=O)NC(C)(C)C(=O)O)C1=O.COc1ccc(COc2c3c(c(C(=O)NC(C)(C)C(=O)OC(C)(C)C)c4cc(Cc5ccc(F)cc5)cnc24)CN(C)C3=O)cc1.COc1ccc(COc2c3c(c(C(=O)O)c4cc(Cc5ccc(F)cc5)cnc24)CN(C)C3=O)cc1
• InChI: InChI=1S/C36H38FN3O6.C28H23FN2O5.C24H22FN3O5/c1-35(2,3)46-34(43)36(4,5)39-32(41)28-26-17-23(16-21-8-12-24(37)13-9-21)18-38-30(26)31(29-27(28)19-40(6)33(29)42)45-20-22-10-14-25(44-7)15-11-22;1-31-14-22-23(28(33)34)21-12-18(11-16-3-7-19(29)8-4-16)13-30-25(21)26(24(22)27(31)32)36-15-17-5-9-20(35-2)10-6-17;1-24(2,23(32)33)27-21(30)17-15-9-13(8-12-4-6-14(25)7-5-12)10-26-19(15)20(29)18-16(17)11-28(3)22(18)31/h8-15,17-18H,16,19-20H2,1-7H3,(H,39,41);3-10,12-13H,11,14-15H2,1-2H3,(H,33,34);4-7,9-10,29H,8,11H2,1-3H3,(H,27,30)(H,32,33)
• InChIKey: MDBQLWZFRPYERF-UHFFFAOYSA-N
• XLogP: 13.67
• TPSA: 315.85 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 17
• Rotatable Bonds: 21
• Heavy Atoms: 115
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1565.67
LogP ≤ 5	13.67
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	17

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[[3-[(4-fluorophenyl)methyl]-9-[(4-methoxyphenyl)methoxy]-7-methyl-8-oxo-6H-pyrrolo[3,4-g]quinoline-5-carbonyl]amino]-2-methylpropanoate;2-[[3-[(4-fluorophenyl)methyl]-9-hydroxy-7-methyl-8-oxo-6H-pyrrolo[3,4-g]quinoline-5-carbonyl]amino]-2-methylpropanoic acid;3-[(4-fluorophenyl)methyl]-9-[(4-methoxyphenyl)methoxy]-7-methyl-8-oxo-6H-pyrrolo[3,4-g]quinoline-5-carboxylic acid?

The IUPAC name of tert-butyl 2-[[3-[(4-fluorophenyl)methyl]-9-[(4-methoxyphenyl)methoxy]-7-methyl-8-oxo-6H-pyrrolo[3,4-g]quinoline-5-carbonyl]amino]-2-methylpropanoate;2-[[3-[(4-fluorophenyl)methyl]-9-hydroxy-7-methyl-8-oxo-6H-pyrrolo[3,4-g]quinoline-5-carbonyl]amino]-2-methylpropanoic acid;3-[(4-fluorophenyl)methyl]-9-[(4-methoxyphenyl)methoxy]-7-methyl-8-oxo-6H-pyrrolo[3,4-g]quinoline-5-carboxylic acid (CID 159531691) is tert-butyl 2-[[3-[(4-fluorophenyl)methyl]-9-[(4-methoxyphenyl)methoxy]-7-methyl-8-oxo-6H-pyrrolo[3,4-g]quinoline-5-carbonyl]amino]-2-methylpropanoate;2-[[3-[(4-fluorophenyl)methyl]-9-hydroxy-7-methyl-8-oxo-6H-pyrrolo[3,4-g]quinoline-5-carbonyl]amino]-2-methylpropanoic acid;3-[(4-fluorophenyl)methyl]-9-[(4-methoxyphenyl)methoxy]-7-methyl-8-oxo-6H-pyrrolo[3,4-g]quinoline-5-carboxylic acid.

What is the SMILES notation for tert-butyl 2-[[3-[(4-fluorophenyl)methyl]-9-[(4-methoxyphenyl)methoxy]-7-methyl-8-oxo-6H-pyrrolo[3,4-g]quinoline-5-carbonyl]amino]-2-methylpropanoate;2-[[3-[(4-fluorophenyl)methyl]-9-hydroxy-7-methyl-8-oxo-6H-pyrrolo[3,4-g]quinoline-5-carbonyl]amino]-2-methylpropanoic acid;3-[(4-fluorophenyl)methyl]-9-[(4-methoxyphenyl)methoxy]-7-methyl-8-oxo-6H-pyrrolo[3,4-g]quinoline-5-carboxylic acid?

The canonical SMILES for tert-butyl 2-[[3-[(4-fluorophenyl)methyl]-9-[(4-methoxyphenyl)methoxy]-7-methyl-8-oxo-6H-pyrrolo[3,4-g]quinoline-5-carbonyl]amino]-2-methylpropanoate;2-[[3-[(4-fluorophenyl)methyl]-9-hydroxy-7-methyl-8-oxo-6H-pyrrolo[3,4-g]quinoline-5-carbonyl]amino]-2-methylpropanoic acid;3-[(4-fluorophenyl)methyl]-9-[(4-methoxyphenyl)methoxy]-7-methyl-8-oxo-6H-pyrrolo[3,4-g]quinoline-5-carboxylic acid is CN1Cc2c(c(O)c3ncc(Cc4ccc(F)cc4)cc3c2C(=O)NC(C)(C)C(=O)O)C1=O.COc1ccc(COc2c3c(c(C(=O)NC(C)(C)C(=O)OC(C)(C)C)c4cc(Cc5ccc(F)cc5)cnc24)CN(C)C3=O)cc1.COc1ccc(COc2c3c(c(C(=O)O)c4cc(Cc5ccc(F)cc5)cnc24)CN(C)C3=O)cc1.

What is the InChIKey of tert-butyl 2-[[3-[(4-fluorophenyl)methyl]-9-[(4-methoxyphenyl)methoxy]-7-methyl-8-oxo-6H-pyrrolo[3,4-g]quinoline-5-carbonyl]amino]-2-methylpropanoate;2-[[3-[(4-fluorophenyl)methyl]-9-hydroxy-7-methyl-8-oxo-6H-pyrrolo[3,4-g]quinoline-5-carbonyl]amino]-2-methylpropanoic acid;3-[(4-fluorophenyl)methyl]-9-[(4-methoxyphenyl)methoxy]-7-methyl-8-oxo-6H-pyrrolo[3,4-g]quinoline-5-carboxylic acid?

The InChIKey is MDBQLWZFRPYERF-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H38FN3O6.C28H23FN2O5.C24H22FN3O5/c1-35(2,3)46-34(43)36(4,5)39-32(41)28-26-17-23(16-21-8-12-24(37)13-9-21)18-38-30(26)31(29-27(28)19-40(6)33(29)42)45-20-22-10-14-25(44-7)15-11-22;1-31-14-22-23(28(33)34)21-12-18(11-16-3-7-19(29)8-4-16)13-30-25(21)26(24(22)27(31)32)36-15-17-5-9-20(35-2)10-6-17;1-24(2,23(32)33)27-21(30)17-15-9-13(8-12-4-6-14(25)7-5-12)10-26-19(15)20(29)18-16(17)11-28(3)22(18)31/h8-15,17-18H,16,19-20H2,1-7H3,(H,39,41);3-10,12-13H,11,14-15H2,1-2H3,(H,33,34);4-7,9-10,29H,8,11H2,1-3H3,(H,27,30)(H,32,33).

What are the key properties of tert-butyl 2-[[3-[(4-fluorophenyl)methyl]-9-[(4-methoxyphenyl)methoxy]-7-methyl-8-oxo-6H-pyrrolo[3,4-g]quinoline-5-carbonyl]amino]-2-methylpropanoate;2-[[3-[(4-fluorophenyl)methyl]-9-hydroxy-7-methyl-8-oxo-6H-pyrrolo[3,4-g]quinoline-5-carbonyl]amino]-2-methylpropanoic acid;3-[(4-fluorophenyl)methyl]-9-[(4-methoxyphenyl)methoxy]-7-methyl-8-oxo-6H-pyrrolo[3,4-g]quinoline-5-carboxylic acid?

tert-butyl 2-[[3-[(4-fluorophenyl)methyl]-9-[(4-methoxyphenyl)methoxy]-7-methyl-8-oxo-6H-pyrrolo[3,4-g]quinoline-5-carbonyl]amino]-2-methylpropanoate;2-[[3-[(4-fluorophenyl)methyl]-9-hydroxy-7-methyl-8-oxo-6H-pyrrolo[3,4-g]quinoline-5-carbonyl]amino]-2-methylpropanoic acid;3-[(4-fluorophenyl)methyl]-9-[(4-methoxyphenyl)methoxy]-7-methyl-8-oxo-6H-pyrrolo[3,4-g]quinoline-5-carboxylic acid has a molecular weight of 1565.67 g/mol, XLogP of 13.67, 21 rotatable bonds, 5 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 2-[[3-[(4-fluorophenyl)methyl]-9-[(4-methoxyphenyl)methoxy]-7-methyl-8-oxo-6H-pyrrolo[3,4-g]quinoline-5-carbonyl]amino]-2-methylpropanoate;2-[[3-[(4-fluorophenyl)methyl]-9-hydroxy-7-methyl-8-oxo-6H-pyrrolo[3,4-g]quinoline-5-carbonyl]amino]-2-methylpropanoic acid;3-[(4-fluorophenyl)methyl]-9-[(4-methoxyphenyl)methoxy]-7-methyl-8-oxo-6H-pyrrolo[3,4-g]quinoline-5-carboxylic acid is sourced from PubChem (CID 159531691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).