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

C35H30FN3O6S — CID 91084942

IUPAC[9-benzhydryloxy-7-[(4-fluorophenyl)methyl]-8-hydroxypyrrolo[3,4-g]quinolin-5-yl] morpholine-4-sulfonate
SMILESO=S(=O)(Oc1c2cccnc2c(OC(c2ccccc2)c2ccccc2)c2c(O)n(Cc3ccc(F)cc3)cc12)N1CCOCC1
InChIInChI=1S/C35H30FN3O6S/c36-27-15-13-24(14-16-27)22-38-23-29-30(35(38)40)34(44-32(25-8-3-1-4-9-25)26-10-5-2-6-11-26)31-28(12-7-17-37-31)33(29)45-46(41,42)39-18-20-43-21-19-39/h1-17,23,32,40H,18-22H2
InChIKeyZVTOQIMNZFRTQK-UHFFFAOYSA-N
MW639.71 g/mol
LogP6.21
Rot. Bonds9

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

[9-benzhydryloxy-7-[(4-fluorophenyl)methyl]-8-hydroxypyrrolo[3,4-g]quinolin-5-yl] morpholine-4-sulfonate (PubChem CID 91084942) has the molecular formula C35H30FN3O6S and a molecular weight of 639.71 g/mol. Its IUPAC name is [9-benzhydryloxy-7-[(4-fluorophenyl)methyl]-8-hydroxypyrrolo[3,4-g]quinolin-5-yl] morpholine-4-sulfonate.

Molecular Properties

Compound Name[9-benzhydryloxy-7-[(4-fluorophenyl)methyl]-8-hydroxypyrrolo[3,4-g]quinolin-5-yl] morpholine-4-sulfonate
PubChem CID91084942
Molecular FormulaC35H30FN3O6S
Molecular Weight639.71 g/mol
Exact Mass639.18
IUPAC Name[9-benzhydryloxy-7-[(4-fluorophenyl)methyl]-8-hydroxypyrrolo[3,4-g]quinolin-5-yl] morpholine-4-sulfonate
SMILESO=S(=O)(Oc1c2cccnc2c(OC(c2ccccc2)c2ccccc2)c2c(O)n(Cc3ccc(F)cc3)cc12)N1CCOCC1
InChIInChI=1S/C35H30FN3O6S/c36-27-15-13-24(14-16-27)22-38-23-29-30(35(38)40)34(44-32(25-8-3-1-4-9-25)26-10-5-2-6-11-26)31-28(12-7-17-37-31)33(29)45-46(41,42)39-18-20-43-21-19-39/h1-17,23,32,40H,18-22H2
InChIKeyZVTOQIMNZFRTQK-UHFFFAOYSA-N
XLogP6.21
TPSA103.12 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500639.71
LogP ≤ 56.21
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
[9-benzhydryloxy-7-[(4-fluorophenyl)methyl]-8-oxo-6H-pyrrolo[3,4-g]quinolin-5-yl] N,N-dimethylsulfamate
CID 58928987
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
N-[7-(2,2-difluoroethyl)-3-[(4-fluorophenyl)methyl]-8-hydroxy-9-[(4-methoxyphenyl)methoxy]pyrrolo[3,4-g]quinolin-5-yl]-N-methylmethanesulfonamide
CID 90704355
3-[(4-Fluorophenyl)methyl]-7-(2-hydroxyethyl)-5-methoxy-9-[(4-methoxyphenyl)methoxy]pyrrolo[3,4-g]quinolin-8-ol
CID 90706684

Frequently Asked Questions

What is the IUPAC name of [9-benzhydryloxy-7-[(4-fluorophenyl)methyl]-8-hydroxypyrrolo[3,4-g]quinolin-5-yl] morpholine-4-sulfonate?
The IUPAC name of [9-benzhydryloxy-7-[(4-fluorophenyl)methyl]-8-hydroxypyrrolo[3,4-g]quinolin-5-yl] morpholine-4-sulfonate (CID 91084942) is [9-benzhydryloxy-7-[(4-fluorophenyl)methyl]-8-hydroxypyrrolo[3,4-g]quinolin-5-yl] morpholine-4-sulfonate.
What is the SMILES notation for [9-benzhydryloxy-7-[(4-fluorophenyl)methyl]-8-hydroxypyrrolo[3,4-g]quinolin-5-yl] morpholine-4-sulfonate?
The canonical SMILES for [9-benzhydryloxy-7-[(4-fluorophenyl)methyl]-8-hydroxypyrrolo[3,4-g]quinolin-5-yl] morpholine-4-sulfonate is O=S(=O)(Oc1c2cccnc2c(OC(c2ccccc2)c2ccccc2)c2c(O)n(Cc3ccc(F)cc3)cc12)N1CCOCC1.
What is the InChIKey of [9-benzhydryloxy-7-[(4-fluorophenyl)methyl]-8-hydroxypyrrolo[3,4-g]quinolin-5-yl] morpholine-4-sulfonate?
The InChIKey is ZVTOQIMNZFRTQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H30FN3O6S/c36-27-15-13-24(14-16-27)22-38-23-29-30(35(38)40)34(44-32(25-8-3-1-4-9-25)26-10-5-2-6-11-26)31-28(12-7-17-37-31)33(29)45-46(41,42)39-18-20-43-21-19-39/h1-17,23,32,40H,18-22H2.
What are the key properties of [9-benzhydryloxy-7-[(4-fluorophenyl)methyl]-8-hydroxypyrrolo[3,4-g]quinolin-5-yl] morpholine-4-sulfonate?
[9-benzhydryloxy-7-[(4-fluorophenyl)methyl]-8-hydroxypyrrolo[3,4-g]quinolin-5-yl] morpholine-4-sulfonate has a molecular weight of 639.71 g/mol, XLogP of 6.21, 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] morpholine-4-sulfonate is sourced from PubChem (CID 91084942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).