[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

C41H40FN5O6 — CID 58928747

IUPAC[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
SMILESCC(C)(C)OC(=O)NN1CCN(C(=O)Oc2c3c(c(OC(c4ccccc4)c4ccccc4)c4ncccc24)C(=O)N(Cc2ccc(F)cc2)C3)CC1
InChIInChI=1S/C41H40FN5O6/c1-41(2,3)53-39(49)44-47-23-21-45(22-24-47)40(50)52-36-31-15-10-20-43-34(31)37(51-35(28-11-6-4-7-12-28)29-13-8-5-9-14-29)33-32(36)26-46(38(33)48)25-27-16-18-30(42)19-17-27/h4-20,35H,21-26H2,1-3H3,(H,44,49)
InChIKeyOMTYHJBKNXMFPP-UHFFFAOYSA-N
MW717.80 g/mol
LogP7.25
Rot. Bonds8

About [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

[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 (PubChem CID 58928747) has the molecular formula C41H40FN5O6 and a molecular weight of 717.80 g/mol. Its IUPAC name is [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.

Molecular Properties

Compound Name[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
PubChem CID58928747
Molecular FormulaC41H40FN5O6
Molecular Weight717.80 g/mol
Exact Mass717.30
IUPAC Name[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
SMILESCC(C)(C)OC(=O)NN1CCN(C(=O)Oc2c3c(c(OC(c4ccccc4)c4ccccc4)c4ncccc24)C(=O)N(Cc2ccc(F)cc2)C3)CC1
InChIInChI=1S/C41H40FN5O6/c1-41(2,3)53-39(49)44-47-23-21-45(22-24-47)40(50)52-36-31-15-10-20-43-34(31)37(51-35(28-11-6-4-7-12-28)29-13-8-5-9-14-29)33-32(36)26-46(38(33)48)25-27-16-18-30(42)19-17-27/h4-20,35H,21-26H2,1-3H3,(H,44,49)
InChIKeyOMTYHJBKNXMFPP-UHFFFAOYSA-N
XLogP7.25
TPSA113.54 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500717.80
LogP ≤ 57.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze [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 with MolForge

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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-[(2-methylpropan-2-yl)oxycarbonylamino]piperazine-1-carboxylate?
The IUPAC name of [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) is [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.
What is the SMILES notation for [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?
The canonical SMILES for [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 is CC(C)(C)OC(=O)NN1CCN(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-[(2-methylpropan-2-yl)oxycarbonylamino]piperazine-1-carboxylate?
The InChIKey is OMTYHJBKNXMFPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H40FN5O6/c1-41(2,3)53-39(49)44-47-23-21-45(22-24-47)40(50)52-36-31-15-10-20-43-34(31)37(51-35(28-11-6-4-7-12-28)29-13-8-5-9-14-29)33-32(36)26-46(38(33)48)25-27-16-18-30(42)19-17-27/h4-20,35H,21-26H2,1-3H3,(H,44,49).
What are the key properties of [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?
[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 has a molecular weight of 717.80 g/mol, XLogP of 7.25, 8 rotatable bonds, 1 hydrogen bond donors, and 8 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-[(2-methylpropan-2-yl)oxycarbonylamino]piperazine-1-carboxylate is sourced from PubChem (CID 58928747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).