[9-benzhydryloxy-7-[(4-fluorophenyl)methyl]-8-oxo-6H-pyrrolo[3,4-g]quinolin-5-yl] 4-methylpiperazine-1-carboxylate;ethane

C39H39FN4O4 — CID 142886119

About [9-benzhydryloxy-7-[(4-fluorophenyl)methyl]-8-oxo-6H-pyrrolo[3,4-g]quinolin-5-yl] 4-methylpiperazine-1-carboxylate;ethane

[9-benzhydryloxy-7-[(4-fluorophenyl)methyl]-8-oxo-6H-pyrrolo[3,4-g]quinolin-5-yl] 4-methylpiperazine-1-carboxylate;ethane (PubChem CID 142886119) has the molecular formula C39H39FN4O4 and a molecular weight of 646.76 g/mol. Its IUPAC name is [9-benzhydryloxy-7-[(4-fluorophenyl)methyl]-8-oxo-6H-pyrrolo[3,4-g]quinolin-5-yl] 4-methylpiperazine-1-carboxylate;ethane.

Molecular Properties

• Compound Name: [9-benzhydryloxy-7-[(4-fluorophenyl)methyl]-8-oxo-6H-pyrrolo[3,4-g]quinolin-5-yl] 4-methylpiperazine-1-carboxylate;ethane
• PubChem CID: 142886119
• Molecular Formula: C39H39FN4O4
• Molecular Weight: 646.76 g/mol
• Exact Mass: 646.30
• IUPAC Name: [9-benzhydryloxy-7-[(4-fluorophenyl)methyl]-8-oxo-6H-pyrrolo[3,4-g]quinolin-5-yl] 4-methylpiperazine-1-carboxylate;ethane
• SMILES: CC.CN1CCN(C(=O)Oc2c3c(c(OC(c4ccccc4)c4ccccc4)c4ncccc24)C(=O)N(Cc2ccc(F)cc2)C3)CC1
• InChI: InChI=1S/C37H33FN4O4.C2H6/c1-40-19-21-41(22-20-40)37(44)46-34-29-13-8-18-39-32(29)35(45-33(26-9-4-2-5-10-26)27-11-6-3-7-12-27)31-30(34)24-42(36(31)43)23-25-14-16-28(38)17-15-25;1-2/h2-18,33H,19-24H2,1H3;1-2H3
• InChIKey: GGCDEQZFAASFDO-UHFFFAOYSA-N
• XLogP: 7.47
• TPSA: 75.21 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	646.76
LogP ≤ 5	7.47
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of [9-benzhydryloxy-7-[(4-fluorophenyl)methyl]-8-oxo-6H-pyrrolo[3,4-g]quinolin-5-yl] 4-methylpiperazine-1-carboxylate;ethane?

The IUPAC name of [9-benzhydryloxy-7-[(4-fluorophenyl)methyl]-8-oxo-6H-pyrrolo[3,4-g]quinolin-5-yl] 4-methylpiperazine-1-carboxylate;ethane (CID 142886119) is [9-benzhydryloxy-7-[(4-fluorophenyl)methyl]-8-oxo-6H-pyrrolo[3,4-g]quinolin-5-yl] 4-methylpiperazine-1-carboxylate;ethane.

What is the SMILES notation for [9-benzhydryloxy-7-[(4-fluorophenyl)methyl]-8-oxo-6H-pyrrolo[3,4-g]quinolin-5-yl] 4-methylpiperazine-1-carboxylate;ethane?

The canonical SMILES for [9-benzhydryloxy-7-[(4-fluorophenyl)methyl]-8-oxo-6H-pyrrolo[3,4-g]quinolin-5-yl] 4-methylpiperazine-1-carboxylate;ethane is CC.CN1CCN(C(=O)Oc2c3c(c(OC(c4ccccc4)c4ccccc4)c4ncccc24)C(=O)N(Cc2ccc(F)cc2)C3)CC1.

What is the InChIKey of [9-benzhydryloxy-7-[(4-fluorophenyl)methyl]-8-oxo-6H-pyrrolo[3,4-g]quinolin-5-yl] 4-methylpiperazine-1-carboxylate;ethane?

The InChIKey is GGCDEQZFAASFDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H33FN4O4.C2H6/c1-40-19-21-41(22-20-40)37(44)46-34-29-13-8-18-39-32(29)35(45-33(26-9-4-2-5-10-26)27-11-6-3-7-12-27)31-30(34)24-42(36(31)43)23-25-14-16-28(38)17-15-25;1-2/h2-18,33H,19-24H2,1H3;1-2H3.

What are the key properties of [9-benzhydryloxy-7-[(4-fluorophenyl)methyl]-8-oxo-6H-pyrrolo[3,4-g]quinolin-5-yl] 4-methylpiperazine-1-carboxylate;ethane?

[9-benzhydryloxy-7-[(4-fluorophenyl)methyl]-8-oxo-6H-pyrrolo[3,4-g]quinolin-5-yl] 4-methylpiperazine-1-carboxylate;ethane has a molecular weight of 646.76 g/mol, XLogP of 7.47, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [9-benzhydryloxy-7-[(4-fluorophenyl)methyl]-8-oxo-6H-pyrrolo[3,4-g]quinolin-5-yl] 4-methylpiperazine-1-carboxylate;ethane is sourced from PubChem (CID 142886119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).