[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

C42H41FN4O6 — CID 58652970

IUPAC[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
SMILESCC(C)(C)OC(=O)CN1CCN(C(=O)Oc2c3c(c(OC(c4ccccc4)c4ccccc4)c4ncccc24)C(=O)N(Cc2ccc(F)cc2)C3)CC1
InChIInChI=1S/C42H41FN4O6/c1-42(2,3)53-34(48)27-45-21-23-46(24-22-45)41(50)52-38-32-15-10-20-44-36(32)39(51-37(29-11-6-4-7-12-29)30-13-8-5-9-14-30)35-33(38)26-47(40(35)49)25-28-16-18-31(43)19-17-28/h4-20,37H,21-27H2,1-3H3
InChIKeyTWGDNAHCUQVQGY-UHFFFAOYSA-N
MW716.81 g/mol
LogP7.16
Rot. Bonds9

About [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

[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 (PubChem CID 58652970) has the molecular formula C42H41FN4O6 and a molecular weight of 716.81 g/mol. Its IUPAC name is [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.

Molecular Properties

Compound Name[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
PubChem CID58652970
Molecular FormulaC42H41FN4O6
Molecular Weight716.81 g/mol
Exact Mass716.30
IUPAC Name[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
SMILESCC(C)(C)OC(=O)CN1CCN(C(=O)Oc2c3c(c(OC(c4ccccc4)c4ccccc4)c4ncccc24)C(=O)N(Cc2ccc(F)cc2)C3)CC1
InChIInChI=1S/C42H41FN4O6/c1-42(2,3)53-34(48)27-45-21-23-46(24-22-45)41(50)52-38-32-15-10-20-44-36(32)39(51-37(29-11-6-4-7-12-29)30-13-8-5-9-14-30)35-33(38)26-47(40(35)49)25-28-16-18-31(43)19-17-28/h4-20,37H,21-27H2,1-3H3
InChIKeyTWGDNAHCUQVQGY-UHFFFAOYSA-N
XLogP7.16
TPSA101.51 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500716.81
LogP ≤ 57.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze [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 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-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]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-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]piperazine-1-carboxylate (CID 58652970) is [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.
What is the SMILES notation for [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?
The canonical SMILES for [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 is CC(C)(C)OC(=O)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-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]piperazine-1-carboxylate?
The InChIKey is TWGDNAHCUQVQGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H41FN4O6/c1-42(2,3)53-34(48)27-45-21-23-46(24-22-45)41(50)52-38-32-15-10-20-44-36(32)39(51-37(29-11-6-4-7-12-29)30-13-8-5-9-14-30)35-33(38)26-47(40(35)49)25-28-16-18-31(43)19-17-28/h4-20,37H,21-27H2,1-3H3.
What are the key properties of [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?
[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 has a molecular weight of 716.81 g/mol, XLogP of 7.16, 9 rotatable bonds, 0 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-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]piperazine-1-carboxylate is sourced from PubChem (CID 58652970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).