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

C33H28FN3O5S — CID 91141130

IUPAC[9-benzhydryloxy-7-[(4-fluorophenyl)methyl]-8-hydroxypyrrolo[3,4-g]quinolin-5-yl] N,N-dimethylsulfamate
SMILESCN(C)S(=O)(=O)Oc1c2cccnc2c(OC(c2ccccc2)c2ccccc2)c2c(O)n(Cc3ccc(F)cc3)cc12
InChIInChI=1S/C33H28FN3O5S/c1-36(2)43(39,40)42-31-26-14-9-19-35-29(26)32(41-30(23-10-5-3-6-11-23)24-12-7-4-8-13-24)28-27(31)21-37(33(28)38)20-22-15-17-25(34)18-16-22/h3-19,21,30,38H,20H2,1-2H3
InChIKeyAMNDJIAYYGWINM-UHFFFAOYSA-N
MW597.67 g/mol
LogP6.44
Rot. Bonds9

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

[9-benzhydryloxy-7-[(4-fluorophenyl)methyl]-8-hydroxypyrrolo[3,4-g]quinolin-5-yl] N,N-dimethylsulfamate (PubChem CID 91141130) has the molecular formula C33H28FN3O5S and a molecular weight of 597.67 g/mol. Its IUPAC name is [9-benzhydryloxy-7-[(4-fluorophenyl)methyl]-8-hydroxypyrrolo[3,4-g]quinolin-5-yl] N,N-dimethylsulfamate.

Molecular Properties

Compound Name[9-benzhydryloxy-7-[(4-fluorophenyl)methyl]-8-hydroxypyrrolo[3,4-g]quinolin-5-yl] N,N-dimethylsulfamate
PubChem CID91141130
Molecular FormulaC33H28FN3O5S
Molecular Weight597.67 g/mol
Exact Mass597.17
IUPAC Name[9-benzhydryloxy-7-[(4-fluorophenyl)methyl]-8-hydroxypyrrolo[3,4-g]quinolin-5-yl] N,N-dimethylsulfamate
SMILESCN(C)S(=O)(=O)Oc1c2cccnc2c(OC(c2ccccc2)c2ccccc2)c2c(O)n(Cc3ccc(F)cc3)cc12
InChIInChI=1S/C33H28FN3O5S/c1-36(2)43(39,40)42-31-26-14-9-19-35-29(26)32(41-30(23-10-5-3-6-11-23)24-12-7-4-8-13-24)28-27(31)21-37(33(28)38)20-22-15-17-25(34)18-16-22/h3-19,21,30,38H,20H2,1-2H3
InChIKeyAMNDJIAYYGWINM-UHFFFAOYSA-N
XLogP6.44
TPSA93.89 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500597.67
LogP ≤ 56.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze [9-benzhydryloxy-7-[(4-fluorophenyl)methyl]-8-hydroxypyrrolo[3,4-g]quinolin-5-yl] N,N-dimethylsulfamate with MolForge

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Related Compounds

5-[(4-Propan-2-ylphenyl)methoxy]-7-(pyrrolidin-1-ylmethyl)quinolin-8-ol
CID 145973264
5-Phenylmethoxy-7-(pyrrolidin-1-ylmethyl)quinolin-8-ol
CID 145977148
9-benzhydryloxy-7-[(4-fluorophenyl)methyl]-6-hydroxy-5-(2-trimethylsilylethoxy)-6H-pyrrolo[3,4-g]quinolin-8-one
CID 58928674
[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
3-[(4-Fluorophenyl)methyl]-5-methoxy-7-(methoxymethyl)-6-(methylaminomethyl)quinolin-8-ol
CID 71156921
[14-[(4-Fluorophenyl)methyl]-3-(methoxymethoxy)-13-oxa-5,14-diazatetracyclo[10.1.1.02,11.04,9]tetradeca-2,4(9),5,7,10-pentaen-10-yl] trifluoromethanesulfonate
CID 87922765
CID 89291065
CID 89291065
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

Frequently Asked Questions

What is the IUPAC name of [9-benzhydryloxy-7-[(4-fluorophenyl)methyl]-8-hydroxypyrrolo[3,4-g]quinolin-5-yl] N,N-dimethylsulfamate?
The IUPAC name of [9-benzhydryloxy-7-[(4-fluorophenyl)methyl]-8-hydroxypyrrolo[3,4-g]quinolin-5-yl] N,N-dimethylsulfamate (CID 91141130) is [9-benzhydryloxy-7-[(4-fluorophenyl)methyl]-8-hydroxypyrrolo[3,4-g]quinolin-5-yl] N,N-dimethylsulfamate.
What is the SMILES notation for [9-benzhydryloxy-7-[(4-fluorophenyl)methyl]-8-hydroxypyrrolo[3,4-g]quinolin-5-yl] N,N-dimethylsulfamate?
The canonical SMILES for [9-benzhydryloxy-7-[(4-fluorophenyl)methyl]-8-hydroxypyrrolo[3,4-g]quinolin-5-yl] N,N-dimethylsulfamate is CN(C)S(=O)(=O)Oc1c2cccnc2c(OC(c2ccccc2)c2ccccc2)c2c(O)n(Cc3ccc(F)cc3)cc12.
What is the InChIKey of [9-benzhydryloxy-7-[(4-fluorophenyl)methyl]-8-hydroxypyrrolo[3,4-g]quinolin-5-yl] N,N-dimethylsulfamate?
The InChIKey is AMNDJIAYYGWINM-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H28FN3O5S/c1-36(2)43(39,40)42-31-26-14-9-19-35-29(26)32(41-30(23-10-5-3-6-11-23)24-12-7-4-8-13-24)28-27(31)21-37(33(28)38)20-22-15-17-25(34)18-16-22/h3-19,21,30,38H,20H2,1-2H3.
What are the key properties of [9-benzhydryloxy-7-[(4-fluorophenyl)methyl]-8-hydroxypyrrolo[3,4-g]quinolin-5-yl] N,N-dimethylsulfamate?
[9-benzhydryloxy-7-[(4-fluorophenyl)methyl]-8-hydroxypyrrolo[3,4-g]quinolin-5-yl] N,N-dimethylsulfamate has a molecular weight of 597.67 g/mol, XLogP of 6.44, 9 rotatable bonds, 1 hydrogen bond donors, and 7 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] N,N-dimethylsulfamate is sourced from PubChem (CID 91141130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).