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

C41H39FN4O6 — CID 91388065

IUPAC1-O-[9-benzhydryloxy-7-[(4-fluorophenyl)methyl]-8-hydroxypyrrolo[3,4-g]quinolin-5-yl] 4-O-tert-butyl piperazine-1,4-dicarboxylate
SMILESCC(C)(C)OC(=O)N1CCN(C(=O)Oc2c3cccnc3c(OC(c3ccccc3)c3ccccc3)c3c(O)n(Cc4ccc(F)cc4)cc23)CC1
InChIInChI=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/h4-20,26,35,47H,21-25H2,1-3H3
InChIKeyNVJVXRWMSLVYTA-UHFFFAOYSA-N
MW702.78 g/mol
LogP8.30
Rot. Bonds7

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

1-O-[9-benzhydryloxy-7-[(4-fluorophenyl)methyl]-8-hydroxypyrrolo[3,4-g]quinolin-5-yl] 4-O-tert-butyl piperazine-1,4-dicarboxylate (PubChem CID 91388065) 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-hydroxypyrrolo[3,4-g]quinolin-5-yl] 4-O-tert-butyl piperazine-1,4-dicarboxylate.

Molecular Properties

Compound Name1-O-[9-benzhydryloxy-7-[(4-fluorophenyl)methyl]-8-hydroxypyrrolo[3,4-g]quinolin-5-yl] 4-O-tert-butyl piperazine-1,4-dicarboxylate
PubChem CID91388065
Molecular FormulaC41H39FN4O6
Molecular Weight702.78 g/mol
Exact Mass702.29
IUPAC Name1-O-[9-benzhydryloxy-7-[(4-fluorophenyl)methyl]-8-hydroxypyrrolo[3,4-g]quinolin-5-yl] 4-O-tert-butyl piperazine-1,4-dicarboxylate
SMILESCC(C)(C)OC(=O)N1CCN(C(=O)Oc2c3cccnc3c(OC(c3ccccc3)c3ccccc3)c3c(O)n(Cc4ccc(F)cc4)cc23)CC1
InChIInChI=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/h4-20,26,35,47H,21-25H2,1-3H3
InChIKeyNVJVXRWMSLVYTA-UHFFFAOYSA-N
XLogP8.30
TPSA106.36 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500702.78
LogP ≤ 58.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

[7-[(4-fluorophenyl)methyl]-9-hydroxy-8-oxo-6H-pyrrolo[3,4-g]quinolin-5-yl] morpholine-4-carboxylate
CID 10410804
[9-benzhydryloxy-7-[(4-fluorophenyl)methyl]-8-oxo-6H-pyrrolo[3,4-g]quinolin-5-yl] 4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]piperazine-1-carboxylate
CID 58652970
9-benzhydryloxy-7-[(4-fluorophenyl)methyl]-6-hydroxy-5-(2-trimethylsilylethoxy)-6H-pyrrolo[3,4-g]quinolin-8-one
CID 58928674
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
[9-benzhydryloxy-7-[(4-fluorophenyl)methyl]-8-oxo-6H-pyrrolo[3,4-g]quinolin-5-yl] morpholine-4-carboxylate
CID 58928726
[9-benzhydryloxy-7-[(4-fluorophenyl)methyl]-8-oxo-6H-pyrrolo[3,4-g]quinolin-5-yl] 4-methylpiperazine-1-sulfonate
CID 58928739
[9-benzhydryloxy-7-[(4-fluorophenyl)methyl]-8-oxo-6H-pyrrolo[3,4-g]quinolin-5-yl] 4-[(2-methylpropan-2-yl)oxycarbonylamino]piperazine-1-carboxylate
CID 58928747
[9-Benzhydryloxy-7-[(4-fluorophenyl)methyl]-6,8-dioxopyrrolo[3,4-g]quinolin-5-yl] morpholine-4-carboxylate
CID 58928772
[7-[(4-fluorophenyl)methyl]-9-hydroxy-8-oxo-6H-pyrrolo[3,4-g]quinolin-5-yl] 4-methylpiperazine-1-carboxylate
CID 58928795
[9-benzhydryloxy-7-[(4-fluorophenyl)methyl]-8-oxo-6H-pyrrolo[3,4-g]quinolin-5-yl] 4-methylpiperazine-1-carboxylate
CID 58928815
[9-benzhydryloxy-7-[(4-fluorophenyl)methyl]-8-oxo-6H-pyrrolo[3,4-g]quinolin-5-yl] N,N-diethylcarbamate
CID 58928817
[9-benzhydryloxy-7-[(4-fluorophenyl)methyl]-8-oxo-6H-pyrrolo[3,4-g]quinolin-5-yl] N,N-dimethylcarbamate
CID 58928840

Frequently Asked Questions

What is the IUPAC name of 1-O-[9-benzhydryloxy-7-[(4-fluorophenyl)methyl]-8-hydroxypyrrolo[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-hydroxypyrrolo[3,4-g]quinolin-5-yl] 4-O-tert-butyl piperazine-1,4-dicarboxylate (CID 91388065) is 1-O-[9-benzhydryloxy-7-[(4-fluorophenyl)methyl]-8-hydroxypyrrolo[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-hydroxypyrrolo[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-hydroxypyrrolo[3,4-g]quinolin-5-yl] 4-O-tert-butyl piperazine-1,4-dicarboxylate is CC(C)(C)OC(=O)N1CCN(C(=O)Oc2c3cccnc3c(OC(c3ccccc3)c3ccccc3)c3c(O)n(Cc4ccc(F)cc4)cc23)CC1.
What is the InChIKey of 1-O-[9-benzhydryloxy-7-[(4-fluorophenyl)methyl]-8-hydroxypyrrolo[3,4-g]quinolin-5-yl] 4-O-tert-butyl piperazine-1,4-dicarboxylate?
The InChIKey is NVJVXRWMSLVYTA-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/h4-20,26,35,47H,21-25H2,1-3H3.
What are the key properties of 1-O-[9-benzhydryloxy-7-[(4-fluorophenyl)methyl]-8-hydroxypyrrolo[3,4-g]quinolin-5-yl] 4-O-tert-butyl piperazine-1,4-dicarboxylate?
1-O-[9-benzhydryloxy-7-[(4-fluorophenyl)methyl]-8-hydroxypyrrolo[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 8.30, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-[9-benzhydryloxy-7-[(4-fluorophenyl)methyl]-8-hydroxypyrrolo[3,4-g]quinolin-5-yl] 4-O-tert-butyl piperazine-1,4-dicarboxylate is sourced from PubChem (CID 91388065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).