[7-[(4-fluorophenyl)methyl]-8-hydroxy-5-[methyl(methylsulfonyl)amino]pyrrolo[3,4-g]quinolin-9-yl]oxymethyl pentan-3-yl carbonate

C27H30FN3O7S — CID 90950123

IUPAC[7-[(4-fluorophenyl)methyl]-8-hydroxy-5-[methyl(methylsulfonyl)amino]pyrrolo[3,4-g]quinolin-9-yl]oxymethyl pentan-3-yl carbonate
SMILESCCC(CC)OC(=O)OCOc1c2ncccc2c(N(C)S(C)(=O)=O)c2cn(Cc3ccc(F)cc3)c(O)c12
InChIInChI=1S/C27H30FN3O7S/c1-5-19(6-2)38-27(33)37-16-36-25-22-21(15-31(26(22)32)14-17-9-11-18(28)12-10-17)24(30(3)39(4,34)35)20-8-7-13-29-23(20)25/h7-13,15,19,32H,5-6,14,16H2,1-4H3
InChIKeyBFKHGKTXDWOPJX-UHFFFAOYSA-N
MW559.62 g/mol
LogP5.16
Rot. Bonds10

About [7-[(4-fluorophenyl)methyl]-8-hydroxy-5-[methyl(methylsulfonyl)amino]pyrrolo[3,4-g]quinolin-9-yl]oxymethyl pentan-3-yl carbonate

[7-[(4-fluorophenyl)methyl]-8-hydroxy-5-[methyl(methylsulfonyl)amino]pyrrolo[3,4-g]quinolin-9-yl]oxymethyl pentan-3-yl carbonate (PubChem CID 90950123) has the molecular formula C27H30FN3O7S and a molecular weight of 559.62 g/mol. Its IUPAC name is [7-[(4-fluorophenyl)methyl]-8-hydroxy-5-[methyl(methylsulfonyl)amino]pyrrolo[3,4-g]quinolin-9-yl]oxymethyl pentan-3-yl carbonate.

Molecular Properties

Compound Name[7-[(4-fluorophenyl)methyl]-8-hydroxy-5-[methyl(methylsulfonyl)amino]pyrrolo[3,4-g]quinolin-9-yl]oxymethyl pentan-3-yl carbonate
PubChem CID90950123
Molecular FormulaC27H30FN3O7S
Molecular Weight559.62 g/mol
Exact Mass559.18
IUPAC Name[7-[(4-fluorophenyl)methyl]-8-hydroxy-5-[methyl(methylsulfonyl)amino]pyrrolo[3,4-g]quinolin-9-yl]oxymethyl pentan-3-yl carbonate
SMILESCCC(CC)OC(=O)OCOc1c2ncccc2c(N(C)S(C)(=O)=O)c2cn(Cc3ccc(F)cc3)c(O)c12
InChIInChI=1S/C27H30FN3O7S/c1-5-19(6-2)38-27(33)37-16-36-25-22-21(15-31(26(22)32)14-17-9-11-18(28)12-10-17)24(30(3)39(4,34)35)20-8-7-13-29-23(20)25/h7-13,15,19,32H,5-6,14,16H2,1-4H3
InChIKeyBFKHGKTXDWOPJX-UHFFFAOYSA-N
XLogP5.16
TPSA120.19 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500559.62
LogP ≤ 55.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

N-[7-[(4-fluorophenyl)methyl]-8,9-dihydroxypyrrolo[3,4-g]quinolin-5-yl]-N-methylmethanesulfonamide
CID 91518317
N-(7-benzyl-8,9-dihydroxypyrrolo[3,4-g]quinolin-5-yl)-N-methylmethanesulfonamide
CID 91310633
N-[8-hydroxy-9-[(4-methoxyphenyl)methoxy]-7-[(2,4,6-trifluorophenyl)methyl]pyrrolo[3,4-g]quinolin-5-yl]-N-methylmethanesulfonamide
CID 90963207
N-[7-[(4-fluorophenyl)methyl]-8,9-dihydroxypyrrolo[3,4-g]quinolin-5-yl]-N-methylpyridine-2-sulfonamide
CID 91064964
N-[7-[(3,5-dichlorophenyl)methyl]-8,9-dihydroxypyrrolo[3,4-g]quinolin-5-yl]-N-methylmethanesulfonamide
CID 91202597
5-fluoro-2-[[8-hydroxy-9-[(4-methoxyphenyl)methoxy]-5-[methyl(methylsulfonyl)amino]pyrrolo[3,4-g]quinolin-7-yl]methyl]-N-methylbenzamide
CID 91064326
tert-butyl N-[[9-benzhydryloxy-7-[(4-fluorophenyl)methyl]-8-hydroxypyrrolo[3,4-g]quinolin-5-yl]-methylsulfamoyl]carbamate
CID 90707826
N-[8,9-dihydroxy-7-[(2,4,6-trifluorophenyl)methyl]pyrrolo[3,4-g]quinolin-5-yl]-N-methylmethanesulfonamide
CID 90857651
N-[2-[[8,9-dihydroxy-5-[methyl(methylsulfonyl)amino]pyrrolo[3,4-g]quinolin-7-yl]methyl]-5-fluorophenyl]acetamide
CID 91151367
N-[7-[(2,6-difluorophenyl)methyl]-8,9-dihydroxypyrrolo[3,4-g]quinolin-5-yl]-N-methylmethanesulfonamide
CID 91244435
7-[(4-fluorophenyl)methyl]-5-[methyl-[methyl(pyridin-4-ylmethyl)sulfamoyl]amino]pyrrolo[3,4-g]quinoline-8,9-diol
CID 90940962
7-[(4-fluorophenyl)methyl]-8,9-dihydroxy-5-[methyl(pyridin-4-ylmethylsulfamoyl)amino]pyrrolo[3,4-g]quinoline
CID 91100083

Frequently Asked Questions

What is the IUPAC name of [7-[(4-fluorophenyl)methyl]-8-hydroxy-5-[methyl(methylsulfonyl)amino]pyrrolo[3,4-g]quinolin-9-yl]oxymethyl pentan-3-yl carbonate?
The IUPAC name of [7-[(4-fluorophenyl)methyl]-8-hydroxy-5-[methyl(methylsulfonyl)amino]pyrrolo[3,4-g]quinolin-9-yl]oxymethyl pentan-3-yl carbonate (CID 90950123) is [7-[(4-fluorophenyl)methyl]-8-hydroxy-5-[methyl(methylsulfonyl)amino]pyrrolo[3,4-g]quinolin-9-yl]oxymethyl pentan-3-yl carbonate.
What is the SMILES notation for [7-[(4-fluorophenyl)methyl]-8-hydroxy-5-[methyl(methylsulfonyl)amino]pyrrolo[3,4-g]quinolin-9-yl]oxymethyl pentan-3-yl carbonate?
The canonical SMILES for [7-[(4-fluorophenyl)methyl]-8-hydroxy-5-[methyl(methylsulfonyl)amino]pyrrolo[3,4-g]quinolin-9-yl]oxymethyl pentan-3-yl carbonate is CCC(CC)OC(=O)OCOc1c2ncccc2c(N(C)S(C)(=O)=O)c2cn(Cc3ccc(F)cc3)c(O)c12.
What is the InChIKey of [7-[(4-fluorophenyl)methyl]-8-hydroxy-5-[methyl(methylsulfonyl)amino]pyrrolo[3,4-g]quinolin-9-yl]oxymethyl pentan-3-yl carbonate?
The InChIKey is BFKHGKTXDWOPJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30FN3O7S/c1-5-19(6-2)38-27(33)37-16-36-25-22-21(15-31(26(22)32)14-17-9-11-18(28)12-10-17)24(30(3)39(4,34)35)20-8-7-13-29-23(20)25/h7-13,15,19,32H,5-6,14,16H2,1-4H3.
What are the key properties of [7-[(4-fluorophenyl)methyl]-8-hydroxy-5-[methyl(methylsulfonyl)amino]pyrrolo[3,4-g]quinolin-9-yl]oxymethyl pentan-3-yl carbonate?
[7-[(4-fluorophenyl)methyl]-8-hydroxy-5-[methyl(methylsulfonyl)amino]pyrrolo[3,4-g]quinolin-9-yl]oxymethyl pentan-3-yl carbonate has a molecular weight of 559.62 g/mol, XLogP of 5.16, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [7-[(4-fluorophenyl)methyl]-8-hydroxy-5-[methyl(methylsulfonyl)amino]pyrrolo[3,4-g]quinolin-9-yl]oxymethyl pentan-3-yl carbonate is sourced from PubChem (CID 90950123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).