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

C36H33FN4O5S — CID 90729600

IUPAC[9-benzhydryloxy-7-[(4-fluorophenyl)methyl]-8-hydroxypyrrolo[3,4-g]quinolin-5-yl] 4-methylpiperazine-1-sulfonate
SMILESCN1CCN(S(=O)(=O)Oc2c3cccnc3c(OC(c3ccccc3)c3ccccc3)c3c(O)n(Cc4ccc(F)cc4)cc23)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/h2-18,24,33,42H,19-23H2,1H3
InChIKeyXZGVQCCHGZPJLZ-UHFFFAOYSA-N
MW652.75 g/mol
LogP6.12
Rot. Bonds9

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

[9-benzhydryloxy-7-[(4-fluorophenyl)methyl]-8-hydroxypyrrolo[3,4-g]quinolin-5-yl] 4-methylpiperazine-1-sulfonate (PubChem CID 90729600) 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-hydroxypyrrolo[3,4-g]quinolin-5-yl] 4-methylpiperazine-1-sulfonate.

Molecular Properties

Compound Name[9-benzhydryloxy-7-[(4-fluorophenyl)methyl]-8-hydroxypyrrolo[3,4-g]quinolin-5-yl] 4-methylpiperazine-1-sulfonate
PubChem CID90729600
Molecular FormulaC36H33FN4O5S
Molecular Weight652.75 g/mol
Exact Mass652.22
IUPAC Name[9-benzhydryloxy-7-[(4-fluorophenyl)methyl]-8-hydroxypyrrolo[3,4-g]quinolin-5-yl] 4-methylpiperazine-1-sulfonate
SMILESCN1CCN(S(=O)(=O)Oc2c3cccnc3c(OC(c3ccccc3)c3ccccc3)c3c(O)n(Cc4ccc(F)cc4)cc23)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/h2-18,24,33,42H,19-23H2,1H3
InChIKeyXZGVQCCHGZPJLZ-UHFFFAOYSA-N
XLogP6.12
TPSA97.13 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500652.75
LogP ≤ 56.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

[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] morpholine-4-sulfonate
CID 58928843
9-benzhydryloxy-7-[(4-fluorophenyl)methyl]-6-hydroxy-5-methoxy-6H-pyrrolo[3,4-g]quinolin-8-one
CID 58928900
10-benzhydryloxy-8-[(4-fluorophenyl)methyl]-5-methoxy-7,9-dihydro-6H-pyrido[4,3-g]quinolin-7-ol
CID 68932598
N-[3-[(4-fluorophenyl)methyl]-8-hydroxy-7-(2-hydroxy-2-methylpropyl)-9-[(4-methoxyphenyl)methoxy]pyrrolo[3,4-g]quinolin-5-yl]-N-methylmethanesulfonamide
CID 90688295
5-(Diethoxyphosphorylmethoxy)-7-[(4-fluorophenyl)methyl]pyrrolo[3,4-g]quinoline-8,9-diol
CID 90692096
[7-[(4-Fluorophenyl)methyl]-8,9-dihydroxypyrrolo[3,4-g]quinolin-5-yl] 4-(dimethoxyphosphorylmethyl)piperazine-1-carboxylate
CID 90698863
9-Benzhydryloxy-7-[(4-fluorophenyl)methyl]-5-(2-trimethylsilylethoxy)pyrrolo[3,4-g]quinolin-8-ol
CID 90698921
[7-[(4-fluorophenyl)methyl]-8,9-dihydroxypyrrolo[3,4-g]quinolin-5-yl] N-ethylcarbamate
CID 90701500
3-[(4-Fluorophenyl)methyl]-7-(2-hydroxyethyl)-5-methoxy-9-[(4-methoxyphenyl)methoxy]pyrrolo[3,4-g]quinolin-8-ol
CID 90706684
tert-butyl N-[[9-benzhydryloxy-7-[(4-fluorophenyl)methyl]-8-hydroxypyrrolo[3,4-g]quinolin-5-yl]-methylsulfamoyl]carbamate
CID 90707826
[4-[7-[(4-Fluorophenyl)methyl]-8,9-dihydroxypyrrolo[3,4-g]quinolin-5-yl]oxycarbonylpiperazin-1-yl]methylphosphonic acid
CID 90711168

Frequently Asked Questions

What is the IUPAC name of [9-benzhydryloxy-7-[(4-fluorophenyl)methyl]-8-hydroxypyrrolo[3,4-g]quinolin-5-yl] 4-methylpiperazine-1-sulfonate?
The IUPAC name of [9-benzhydryloxy-7-[(4-fluorophenyl)methyl]-8-hydroxypyrrolo[3,4-g]quinolin-5-yl] 4-methylpiperazine-1-sulfonate (CID 90729600) is [9-benzhydryloxy-7-[(4-fluorophenyl)methyl]-8-hydroxypyrrolo[3,4-g]quinolin-5-yl] 4-methylpiperazine-1-sulfonate.
What is the SMILES notation for [9-benzhydryloxy-7-[(4-fluorophenyl)methyl]-8-hydroxypyrrolo[3,4-g]quinolin-5-yl] 4-methylpiperazine-1-sulfonate?
The canonical SMILES for [9-benzhydryloxy-7-[(4-fluorophenyl)methyl]-8-hydroxypyrrolo[3,4-g]quinolin-5-yl] 4-methylpiperazine-1-sulfonate is CN1CCN(S(=O)(=O)Oc2c3cccnc3c(OC(c3ccccc3)c3ccccc3)c3c(O)n(Cc4ccc(F)cc4)cc23)CC1.
What is the InChIKey of [9-benzhydryloxy-7-[(4-fluorophenyl)methyl]-8-hydroxypyrrolo[3,4-g]quinolin-5-yl] 4-methylpiperazine-1-sulfonate?
The InChIKey is XZGVQCCHGZPJLZ-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/h2-18,24,33,42H,19-23H2,1H3.
What are the key properties of [9-benzhydryloxy-7-[(4-fluorophenyl)methyl]-8-hydroxypyrrolo[3,4-g]quinolin-5-yl] 4-methylpiperazine-1-sulfonate?
[9-benzhydryloxy-7-[(4-fluorophenyl)methyl]-8-hydroxypyrrolo[3,4-g]quinolin-5-yl] 4-methylpiperazine-1-sulfonate has a molecular weight of 652.75 g/mol, XLogP of 6.12, 9 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-hydroxypyrrolo[3,4-g]quinolin-5-yl] 4-methylpiperazine-1-sulfonate is sourced from PubChem (CID 90729600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).