tert-butyl 4-[9-benzhydryloxy-7-[(4-fluorophenyl)methyl]-8-oxo-6H-pyrrolo[3,4-g]quinoline-5-carbonyl]piperazine-1-carboxylate;7-[(4-fluorophenyl)methyl]-9-hydroxy-5-(piperazine-1-carbonyl)-6H-pyrrolo[3,4-g]quinolin-8-one

C64H60F2N8O8 — CID 158237078

About tert-butyl 4-[9-benzhydryloxy-7-[(4-fluorophenyl)methyl]-8-oxo-6H-pyrrolo[3,4-g]quinoline-5-carbonyl]piperazine-1-carboxylate;7-[(4-fluorophenyl)methyl]-9-hydroxy-5-(piperazine-1-carbonyl)-6H-pyrrolo[3,4-g]quinolin-8-one

tert-butyl 4-[9-benzhydryloxy-7-[(4-fluorophenyl)methyl]-8-oxo-6H-pyrrolo[3,4-g]quinoline-5-carbonyl]piperazine-1-carboxylate;7-[(4-fluorophenyl)methyl]-9-hydroxy-5-(piperazine-1-carbonyl)-6H-pyrrolo[3,4-g]quinolin-8-one (PubChem CID 158237078) has the molecular formula C64H60F2N8O8 and a molecular weight of 1107.23 g/mol. Its IUPAC name is tert-butyl 4-[9-benzhydryloxy-7-[(4-fluorophenyl)methyl]-8-oxo-6H-pyrrolo[3,4-g]quinoline-5-carbonyl]piperazine-1-carboxylate;7-[(4-fluorophenyl)methyl]-9-hydroxy-5-(piperazine-1-carbonyl)-6H-pyrrolo[3,4-g]quinolin-8-one.

Molecular Properties

• Compound Name: tert-butyl 4-[9-benzhydryloxy-7-[(4-fluorophenyl)methyl]-8-oxo-6H-pyrrolo[3,4-g]quinoline-5-carbonyl]piperazine-1-carboxylate;7-[(4-fluorophenyl)methyl]-9-hydroxy-5-(piperazine-1-carbonyl)-6H-pyrrolo[3,4-g]quinolin-8-one
• PubChem CID: 158237078
• Molecular Formula: C64H60F2N8O8
• Molecular Weight: 1107.23 g/mol
• Exact Mass: 1106.45
• IUPAC Name: tert-butyl 4-[9-benzhydryloxy-7-[(4-fluorophenyl)methyl]-8-oxo-6H-pyrrolo[3,4-g]quinoline-5-carbonyl]piperazine-1-carboxylate;7-[(4-fluorophenyl)methyl]-9-hydroxy-5-(piperazine-1-carbonyl)-6H-pyrrolo[3,4-g]quinolin-8-one
• SMILES: CC(C)(C)OC(=O)N1CCN(C(=O)c2c3c(c(OC(c4ccccc4)c4ccccc4)c4ncccc24)C(=O)N(Cc2ccc(F)cc2)C3)CC1.O=C1c2c(c(C(=O)N3CCNCC3)c3cccnc3c2O)CN1Cc1ccc(F)cc1
• InChI: InChI=1S/C41H39FN4O5.C23H21FN4O3/c1-41(2,3)51-40(49)45-23-21-44(22-24-45)38(47)33-31-15-10-20-43-35(31)37(50-36(28-11-6-4-7-12-28)29-13-8-5-9-14-29)34-32(33)26-46(39(34)48)25-27-16-18-30(42)19-17-27;24-15-5-3-14(4-6-15)12-28-13-17-18(22(30)27-10-8-25-9-11-27)16-2-1-7-26-20(16)21(29)19(17)23(28)31/h4-20,36H,21-26H2,1-3H3;1-7,25,29H,8-13H2
• InChIKey: GFCACZCTQVNFSK-UHFFFAOYSA-N
• XLogP: 9.67
• TPSA: 178.05 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 82
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1107.23
LogP ≤ 5	9.67
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[9-benzhydryloxy-7-[(4-fluorophenyl)methyl]-8-oxo-6H-pyrrolo[3,4-g]quinoline-5-carbonyl]piperazine-1-carboxylate;7-[(4-fluorophenyl)methyl]-9-hydroxy-5-(piperazine-1-carbonyl)-6H-pyrrolo[3,4-g]quinolin-8-one?

The IUPAC name of tert-butyl 4-[9-benzhydryloxy-7-[(4-fluorophenyl)methyl]-8-oxo-6H-pyrrolo[3,4-g]quinoline-5-carbonyl]piperazine-1-carboxylate;7-[(4-fluorophenyl)methyl]-9-hydroxy-5-(piperazine-1-carbonyl)-6H-pyrrolo[3,4-g]quinolin-8-one (CID 158237078) is tert-butyl 4-[9-benzhydryloxy-7-[(4-fluorophenyl)methyl]-8-oxo-6H-pyrrolo[3,4-g]quinoline-5-carbonyl]piperazine-1-carboxylate;7-[(4-fluorophenyl)methyl]-9-hydroxy-5-(piperazine-1-carbonyl)-6H-pyrrolo[3,4-g]quinolin-8-one.

What is the SMILES notation for tert-butyl 4-[9-benzhydryloxy-7-[(4-fluorophenyl)methyl]-8-oxo-6H-pyrrolo[3,4-g]quinoline-5-carbonyl]piperazine-1-carboxylate;7-[(4-fluorophenyl)methyl]-9-hydroxy-5-(piperazine-1-carbonyl)-6H-pyrrolo[3,4-g]quinolin-8-one?

The canonical SMILES for tert-butyl 4-[9-benzhydryloxy-7-[(4-fluorophenyl)methyl]-8-oxo-6H-pyrrolo[3,4-g]quinoline-5-carbonyl]piperazine-1-carboxylate;7-[(4-fluorophenyl)methyl]-9-hydroxy-5-(piperazine-1-carbonyl)-6H-pyrrolo[3,4-g]quinolin-8-one is CC(C)(C)OC(=O)N1CCN(C(=O)c2c3c(c(OC(c4ccccc4)c4ccccc4)c4ncccc24)C(=O)N(Cc2ccc(F)cc2)C3)CC1.O=C1c2c(c(C(=O)N3CCNCC3)c3cccnc3c2O)CN1Cc1ccc(F)cc1.

What is the InChIKey of tert-butyl 4-[9-benzhydryloxy-7-[(4-fluorophenyl)methyl]-8-oxo-6H-pyrrolo[3,4-g]quinoline-5-carbonyl]piperazine-1-carboxylate;7-[(4-fluorophenyl)methyl]-9-hydroxy-5-(piperazine-1-carbonyl)-6H-pyrrolo[3,4-g]quinolin-8-one?

The InChIKey is GFCACZCTQVNFSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H39FN4O5.C23H21FN4O3/c1-41(2,3)51-40(49)45-23-21-44(22-24-45)38(47)33-31-15-10-20-43-35(31)37(50-36(28-11-6-4-7-12-28)29-13-8-5-9-14-29)34-32(33)26-46(39(34)48)25-27-16-18-30(42)19-17-27;24-15-5-3-14(4-6-15)12-28-13-17-18(22(30)27-10-8-25-9-11-27)16-2-1-7-26-20(16)21(29)19(17)23(28)31/h4-20,36H,21-26H2,1-3H3;1-7,25,29H,8-13H2.

What are the key properties of tert-butyl 4-[9-benzhydryloxy-7-[(4-fluorophenyl)methyl]-8-oxo-6H-pyrrolo[3,4-g]quinoline-5-carbonyl]piperazine-1-carboxylate;7-[(4-fluorophenyl)methyl]-9-hydroxy-5-(piperazine-1-carbonyl)-6H-pyrrolo[3,4-g]quinolin-8-one?

tert-butyl 4-[9-benzhydryloxy-7-[(4-fluorophenyl)methyl]-8-oxo-6H-pyrrolo[3,4-g]quinoline-5-carbonyl]piperazine-1-carboxylate;7-[(4-fluorophenyl)methyl]-9-hydroxy-5-(piperazine-1-carbonyl)-6H-pyrrolo[3,4-g]quinolin-8-one has a molecular weight of 1107.23 g/mol, XLogP of 9.67, 10 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[9-benzhydryloxy-7-[(4-fluorophenyl)methyl]-8-oxo-6H-pyrrolo[3,4-g]quinoline-5-carbonyl]piperazine-1-carboxylate;7-[(4-fluorophenyl)methyl]-9-hydroxy-5-(piperazine-1-carbonyl)-6H-pyrrolo[3,4-g]quinolin-8-one is sourced from PubChem (CID 158237078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).