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

C36H33FN4O5S — CID 58928739

IUPAC[9-benzhydryloxy-7-[(4-fluorophenyl)methyl]-8-oxo-6H-pyrrolo[3,4-g]quinolin-5-yl] 4-methylpiperazine-1-sulfonate
SMILESCN1CCN(S(=O)(=O)Oc2c3c(c(OC(c4ccccc4)c4ccccc4)c4ncccc24)C(=O)N(Cc2ccc(F)cc2)C3)CC1
InChIInChI=1S/C36H33FN4O5S/c1-39-19-21-41(22-20-39)47(43,44)46-34-29-13-8-18-38-32(29)35(45-33(26-9-4-2-5-10-26)27-11-6-3-7-12-27)31-30(34)24-40(36(31)42)23-25-14-16-28(37)17-15-25/h2-18,33H,19-24H2,1H3
InChIKeyVZGFBRVYGQYZBC-UHFFFAOYSA-N
MW652.75 g/mol
LogP5.57
Rot. Bonds9

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

[9-benzhydryloxy-7-[(4-fluorophenyl)methyl]-8-oxo-6H-pyrrolo[3,4-g]quinolin-5-yl] 4-methylpiperazine-1-sulfonate (PubChem CID 58928739) has the molecular formula C36H33FN4O5S and a molecular weight of 652.75 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-sulfonate.

Molecular Properties

Compound Name[9-benzhydryloxy-7-[(4-fluorophenyl)methyl]-8-oxo-6H-pyrrolo[3,4-g]quinolin-5-yl] 4-methylpiperazine-1-sulfonate
PubChem CID58928739
Molecular FormulaC36H33FN4O5S
Molecular Weight652.75 g/mol
Exact Mass652.22
IUPAC Name[9-benzhydryloxy-7-[(4-fluorophenyl)methyl]-8-oxo-6H-pyrrolo[3,4-g]quinolin-5-yl] 4-methylpiperazine-1-sulfonate
SMILESCN1CCN(S(=O)(=O)Oc2c3c(c(OC(c4ccccc4)c4ccccc4)c4ncccc24)C(=O)N(Cc2ccc(F)cc2)C3)CC1
InChIInChI=1S/C36H33FN4O5S/c1-39-19-21-41(22-20-39)47(43,44)46-34-29-13-8-18-38-32(29)35(45-33(26-9-4-2-5-10-26)27-11-6-3-7-12-27)31-30(34)24-40(36(31)42)23-25-14-16-28(37)17-15-25/h2-18,33H,19-24H2,1H3
InChIKeyVZGFBRVYGQYZBC-UHFFFAOYSA-N
XLogP5.57
TPSA92.28 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500652.75
LogP ≤ 55.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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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-methylpiperazine-1-sulfonate?
The IUPAC name of [9-benzhydryloxy-7-[(4-fluorophenyl)methyl]-8-oxo-6H-pyrrolo[3,4-g]quinolin-5-yl] 4-methylpiperazine-1-sulfonate (CID 58928739) is [9-benzhydryloxy-7-[(4-fluorophenyl)methyl]-8-oxo-6H-pyrrolo[3,4-g]quinolin-5-yl] 4-methylpiperazine-1-sulfonate.
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-sulfonate?
The canonical SMILES for [9-benzhydryloxy-7-[(4-fluorophenyl)methyl]-8-oxo-6H-pyrrolo[3,4-g]quinolin-5-yl] 4-methylpiperazine-1-sulfonate is CN1CCN(S(=O)(=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-sulfonate?
The InChIKey is VZGFBRVYGQYZBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H33FN4O5S/c1-39-19-21-41(22-20-39)47(43,44)46-34-29-13-8-18-38-32(29)35(45-33(26-9-4-2-5-10-26)27-11-6-3-7-12-27)31-30(34)24-40(36(31)42)23-25-14-16-28(37)17-15-25/h2-18,33H,19-24H2,1H3.
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-sulfonate?
[9-benzhydryloxy-7-[(4-fluorophenyl)methyl]-8-oxo-6H-pyrrolo[3,4-g]quinolin-5-yl] 4-methylpiperazine-1-sulfonate has a molecular weight of 652.75 g/mol, XLogP of 5.57, 9 rotatable bonds, 0 hydrogen bond donors, and 7 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-sulfonate is sourced from PubChem (CID 58928739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).