1-O-[9-benzhydryloxy-7-[(4-fluorophenyl)methyl]-8-oxo-6H-pyrrolo[3,4-g]quinolin-5-yl] 4-O-tert-butyl piperazine-1,4-dicarboxylate

C41H39FN4O6 — CID 58928689

About 1-O-[9-benzhydryloxy-7-[(4-fluorophenyl)methyl]-8-oxo-6H-pyrrolo[3,4-g]quinolin-5-yl] 4-O-tert-butyl piperazine-1,4-dicarboxylate

1-O-[9-benzhydryloxy-7-[(4-fluorophenyl)methyl]-8-oxo-6H-pyrrolo[3,4-g]quinolin-5-yl] 4-O-tert-butyl piperazine-1,4-dicarboxylate (PubChem CID 58928689) has the molecular formula C41H39FN4O6 and a molecular weight of 702.78 g/mol. Its IUPAC name is 1-O-[9-benzhydryloxy-7-[(4-fluorophenyl)methyl]-8-oxo-6H-pyrrolo[3,4-g]quinolin-5-yl] 4-O-tert-butyl piperazine-1,4-dicarboxylate.

Molecular Properties

• Compound Name: 1-O-[9-benzhydryloxy-7-[(4-fluorophenyl)methyl]-8-oxo-6H-pyrrolo[3,4-g]quinolin-5-yl] 4-O-tert-butyl piperazine-1,4-dicarboxylate
• PubChem CID: 58928689
• Molecular Formula: C41H39FN4O6
• Molecular Weight: 702.78 g/mol
• Exact Mass: 702.29
• IUPAC Name: 1-O-[9-benzhydryloxy-7-[(4-fluorophenyl)methyl]-8-oxo-6H-pyrrolo[3,4-g]quinolin-5-yl] 4-O-tert-butyl piperazine-1,4-dicarboxylate
• SMILES: CC(C)(C)OC(=O)N1CCN(C(=O)Oc2c3c(c(OC(c4ccccc4)c4ccccc4)c4ncccc24)C(=O)N(Cc2ccc(F)cc2)C3)CC1
• InChI: InChI=1S/C41H39FN4O6/c1-41(2,3)52-40(49)45-23-21-44(22-24-45)39(48)51-36-31-15-10-20-43-34(31)37(50-35(28-11-6-4-7-12-28)29-13-8-5-9-14-29)33-32(36)26-46(38(33)47)25-27-16-18-30(42)19-17-27/h4-20,35H,21-26H2,1-3H3
• InChIKey: AEWMRHMCVUEQQO-UHFFFAOYSA-N
• XLogP: 7.75
• TPSA: 101.51 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	702.78
LogP ≤ 5	7.75
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 1-O-[9-benzhydryloxy-7-[(4-fluorophenyl)methyl]-8-oxo-6H-pyrrolo[3,4-g]quinolin-5-yl] 4-O-tert-butyl piperazine-1,4-dicarboxylate?

The IUPAC name of 1-O-[9-benzhydryloxy-7-[(4-fluorophenyl)methyl]-8-oxo-6H-pyrrolo[3,4-g]quinolin-5-yl] 4-O-tert-butyl piperazine-1,4-dicarboxylate (CID 58928689) is 1-O-[9-benzhydryloxy-7-[(4-fluorophenyl)methyl]-8-oxo-6H-pyrrolo[3,4-g]quinolin-5-yl] 4-O-tert-butyl piperazine-1,4-dicarboxylate.

What is the SMILES notation for 1-O-[9-benzhydryloxy-7-[(4-fluorophenyl)methyl]-8-oxo-6H-pyrrolo[3,4-g]quinolin-5-yl] 4-O-tert-butyl piperazine-1,4-dicarboxylate?

The canonical SMILES for 1-O-[9-benzhydryloxy-7-[(4-fluorophenyl)methyl]-8-oxo-6H-pyrrolo[3,4-g]quinolin-5-yl] 4-O-tert-butyl piperazine-1,4-dicarboxylate is CC(C)(C)OC(=O)N1CCN(C(=O)Oc2c3c(c(OC(c4ccccc4)c4ccccc4)c4ncccc24)C(=O)N(Cc2ccc(F)cc2)C3)CC1.

What is the InChIKey of 1-O-[9-benzhydryloxy-7-[(4-fluorophenyl)methyl]-8-oxo-6H-pyrrolo[3,4-g]quinolin-5-yl] 4-O-tert-butyl piperazine-1,4-dicarboxylate?

The InChIKey is AEWMRHMCVUEQQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H39FN4O6/c1-41(2,3)52-40(49)45-23-21-44(22-24-45)39(48)51-36-31-15-10-20-43-34(31)37(50-35(28-11-6-4-7-12-28)29-13-8-5-9-14-29)33-32(36)26-46(38(33)47)25-27-16-18-30(42)19-17-27/h4-20,35H,21-26H2,1-3H3.

What are the key properties of 1-O-[9-benzhydryloxy-7-[(4-fluorophenyl)methyl]-8-oxo-6H-pyrrolo[3,4-g]quinolin-5-yl] 4-O-tert-butyl piperazine-1,4-dicarboxylate?

1-O-[9-benzhydryloxy-7-[(4-fluorophenyl)methyl]-8-oxo-6H-pyrrolo[3,4-g]quinolin-5-yl] 4-O-tert-butyl piperazine-1,4-dicarboxylate has a molecular weight of 702.78 g/mol, XLogP of 7.75, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-O-[9-benzhydryloxy-7-[(4-fluorophenyl)methyl]-8-oxo-6H-pyrrolo[3,4-g]quinolin-5-yl] 4-O-tert-butyl piperazine-1,4-dicarboxylate is sourced from PubChem (CID 58928689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).