[7-[(4-fluorophenyl)methyl]-9-hydroxy-8-oxo-6H-pyrrolo[3,4-g]quinolin-5-yl] 4-(dimethylcarbamoyl)piperazine-1-carboxylate

C26H26FN5O5 — CID 10029235

IUPAC[7-[(4-fluorophenyl)methyl]-9-hydroxy-8-oxo-6H-pyrrolo[3,4-g]quinolin-5-yl] 4-(dimethylcarbamoyl)piperazine-1-carboxylate
SMILESCN(C)C(=O)N1CCN(C(=O)Oc2c3c(c(O)c4ncccc24)C(=O)N(Cc2ccc(F)cc2)C3)CC1
InChIInChI=1S/C26H26FN5O5/c1-29(2)25(35)30-10-12-31(13-11-30)26(36)37-23-18-4-3-9-28-21(18)22(33)20-19(23)15-32(24(20)34)14-16-5-7-17(27)8-6-16/h3-9,33H,10-15H2,1-2H3
InChIKeyVCIPHEWPAKNPCM-UHFFFAOYSA-N
MW507.52 g/mol
LogP3.03
Rot. Bonds3

About [7-[(4-fluorophenyl)methyl]-9-hydroxy-8-oxo-6H-pyrrolo[3,4-g]quinolin-5-yl] 4-(dimethylcarbamoyl)piperazine-1-carboxylate

[7-[(4-fluorophenyl)methyl]-9-hydroxy-8-oxo-6H-pyrrolo[3,4-g]quinolin-5-yl] 4-(dimethylcarbamoyl)piperazine-1-carboxylate (PubChem CID 10029235) has the molecular formula C26H26FN5O5 and a molecular weight of 507.52 g/mol. Its IUPAC name is [7-[(4-fluorophenyl)methyl]-9-hydroxy-8-oxo-6H-pyrrolo[3,4-g]quinolin-5-yl] 4-(dimethylcarbamoyl)piperazine-1-carboxylate.

Molecular Properties

Compound Name[7-[(4-fluorophenyl)methyl]-9-hydroxy-8-oxo-6H-pyrrolo[3,4-g]quinolin-5-yl] 4-(dimethylcarbamoyl)piperazine-1-carboxylate
PubChem CID10029235
Molecular FormulaC26H26FN5O5
Molecular Weight507.52 g/mol
Exact Mass507.19
IUPAC Name[7-[(4-fluorophenyl)methyl]-9-hydroxy-8-oxo-6H-pyrrolo[3,4-g]quinolin-5-yl] 4-(dimethylcarbamoyl)piperazine-1-carboxylate
SMILESCN(C)C(=O)N1CCN(C(=O)Oc2c3c(c(O)c4ncccc24)C(=O)N(Cc2ccc(F)cc2)C3)CC1
InChIInChI=1S/C26H26FN5O5/c1-29(2)25(35)30-10-12-31(13-11-30)26(36)37-23-18-4-3-9-28-21(18)22(33)20-19(23)15-32(24(20)34)14-16-5-7-17(27)8-6-16/h3-9,33H,10-15H2,1-2H3
InChIKeyVCIPHEWPAKNPCM-UHFFFAOYSA-N
XLogP3.03
TPSA106.52 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.52
LogP ≤ 53.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [7-[(4-fluorophenyl)methyl]-9-hydroxy-8-oxo-6H-pyrrolo[3,4-g]quinolin-5-yl] 4-(dimethylcarbamoyl)piperazine-1-carboxylate?
The IUPAC name of [7-[(4-fluorophenyl)methyl]-9-hydroxy-8-oxo-6H-pyrrolo[3,4-g]quinolin-5-yl] 4-(dimethylcarbamoyl)piperazine-1-carboxylate (CID 10029235) is [7-[(4-fluorophenyl)methyl]-9-hydroxy-8-oxo-6H-pyrrolo[3,4-g]quinolin-5-yl] 4-(dimethylcarbamoyl)piperazine-1-carboxylate.
What is the SMILES notation for [7-[(4-fluorophenyl)methyl]-9-hydroxy-8-oxo-6H-pyrrolo[3,4-g]quinolin-5-yl] 4-(dimethylcarbamoyl)piperazine-1-carboxylate?
The canonical SMILES for [7-[(4-fluorophenyl)methyl]-9-hydroxy-8-oxo-6H-pyrrolo[3,4-g]quinolin-5-yl] 4-(dimethylcarbamoyl)piperazine-1-carboxylate is CN(C)C(=O)N1CCN(C(=O)Oc2c3c(c(O)c4ncccc24)C(=O)N(Cc2ccc(F)cc2)C3)CC1.
What is the InChIKey of [7-[(4-fluorophenyl)methyl]-9-hydroxy-8-oxo-6H-pyrrolo[3,4-g]quinolin-5-yl] 4-(dimethylcarbamoyl)piperazine-1-carboxylate?
The InChIKey is VCIPHEWPAKNPCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26FN5O5/c1-29(2)25(35)30-10-12-31(13-11-30)26(36)37-23-18-4-3-9-28-21(18)22(33)20-19(23)15-32(24(20)34)14-16-5-7-17(27)8-6-16/h3-9,33H,10-15H2,1-2H3.
What are the key properties of [7-[(4-fluorophenyl)methyl]-9-hydroxy-8-oxo-6H-pyrrolo[3,4-g]quinolin-5-yl] 4-(dimethylcarbamoyl)piperazine-1-carboxylate?
[7-[(4-fluorophenyl)methyl]-9-hydroxy-8-oxo-6H-pyrrolo[3,4-g]quinolin-5-yl] 4-(dimethylcarbamoyl)piperazine-1-carboxylate has a molecular weight of 507.52 g/mol, XLogP of 3.03, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [7-[(4-fluorophenyl)methyl]-9-hydroxy-8-oxo-6H-pyrrolo[3,4-g]quinolin-5-yl] 4-(dimethylcarbamoyl)piperazine-1-carboxylate is sourced from PubChem (CID 10029235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).