N-[7-[(4-fluorophenyl)methyl]-9-hydroxy-8-oxo-6H-pyrrolo[3,4-g]quinolin-5-yl]-N-methyl-3-morpholin-4-ylpropane-1-sulfonamide

C26H29FN4O5S — CID 58836681

IUPACN-[7-[(4-fluorophenyl)methyl]-9-hydroxy-8-oxo-6H-pyrrolo[3,4-g]quinolin-5-yl]-N-methyl-3-morpholin-4-ylpropane-1-sulfonamide
SMILESCN(c1c2c(c(O)c3ncccc13)C(=O)N(Cc1ccc(F)cc1)C2)S(=O)(=O)CCCN1CCOCC1
InChIInChI=1S/C26H29FN4O5S/c1-29(37(34,35)15-3-10-30-11-13-36-14-12-30)24-20-4-2-9-28-23(20)25(32)22-21(24)17-31(26(22)33)16-18-5-7-19(27)8-6-18/h2,4-9,32H,3,10-17H2,1H3
InChIKeyIZTFTFYISVJEJS-UHFFFAOYSA-N
MW528.61 g/mol
LogP2.72
Rot. Bonds8

About N-[7-[(4-fluorophenyl)methyl]-9-hydroxy-8-oxo-6H-pyrrolo[3,4-g]quinolin-5-yl]-N-methyl-3-morpholin-4-ylpropane-1-sulfonamide

N-[7-[(4-fluorophenyl)methyl]-9-hydroxy-8-oxo-6H-pyrrolo[3,4-g]quinolin-5-yl]-N-methyl-3-morpholin-4-ylpropane-1-sulfonamide (PubChem CID 58836681) has the molecular formula C26H29FN4O5S and a molecular weight of 528.61 g/mol. Its IUPAC name is N-[7-[(4-fluorophenyl)methyl]-9-hydroxy-8-oxo-6H-pyrrolo[3,4-g]quinolin-5-yl]-N-methyl-3-morpholin-4-ylpropane-1-sulfonamide.

Molecular Properties

Compound NameN-[7-[(4-fluorophenyl)methyl]-9-hydroxy-8-oxo-6H-pyrrolo[3,4-g]quinolin-5-yl]-N-methyl-3-morpholin-4-ylpropane-1-sulfonamide
PubChem CID58836681
Molecular FormulaC26H29FN4O5S
Molecular Weight528.61 g/mol
Exact Mass528.18
IUPAC NameN-[7-[(4-fluorophenyl)methyl]-9-hydroxy-8-oxo-6H-pyrrolo[3,4-g]quinolin-5-yl]-N-methyl-3-morpholin-4-ylpropane-1-sulfonamide
SMILESCN(c1c2c(c(O)c3ncccc13)C(=O)N(Cc1ccc(F)cc1)C2)S(=O)(=O)CCCN1CCOCC1
InChIInChI=1S/C26H29FN4O5S/c1-29(37(34,35)15-3-10-30-11-13-36-14-12-30)24-20-4-2-9-28-23(20)25(32)22-21(24)17-31(26(22)33)16-18-5-7-19(27)8-6-18/h2,4-9,32H,3,10-17H2,1H3
InChIKeyIZTFTFYISVJEJS-UHFFFAOYSA-N
XLogP2.72
TPSA103.28 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500528.61
LogP ≤ 52.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[7-[(4-fluorophenyl)methyl]-9-hydroxy-8-oxo-6H-pyrrolo[3,4-g]quinolin-5-yl]-N-methyl-3-morpholin-4-ylpropane-1-sulfonamide?
The IUPAC name of N-[7-[(4-fluorophenyl)methyl]-9-hydroxy-8-oxo-6H-pyrrolo[3,4-g]quinolin-5-yl]-N-methyl-3-morpholin-4-ylpropane-1-sulfonamide (CID 58836681) is N-[7-[(4-fluorophenyl)methyl]-9-hydroxy-8-oxo-6H-pyrrolo[3,4-g]quinolin-5-yl]-N-methyl-3-morpholin-4-ylpropane-1-sulfonamide.
What is the SMILES notation for N-[7-[(4-fluorophenyl)methyl]-9-hydroxy-8-oxo-6H-pyrrolo[3,4-g]quinolin-5-yl]-N-methyl-3-morpholin-4-ylpropane-1-sulfonamide?
The canonical SMILES for N-[7-[(4-fluorophenyl)methyl]-9-hydroxy-8-oxo-6H-pyrrolo[3,4-g]quinolin-5-yl]-N-methyl-3-morpholin-4-ylpropane-1-sulfonamide is CN(c1c2c(c(O)c3ncccc13)C(=O)N(Cc1ccc(F)cc1)C2)S(=O)(=O)CCCN1CCOCC1.
What is the InChIKey of N-[7-[(4-fluorophenyl)methyl]-9-hydroxy-8-oxo-6H-pyrrolo[3,4-g]quinolin-5-yl]-N-methyl-3-morpholin-4-ylpropane-1-sulfonamide?
The InChIKey is IZTFTFYISVJEJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29FN4O5S/c1-29(37(34,35)15-3-10-30-11-13-36-14-12-30)24-20-4-2-9-28-23(20)25(32)22-21(24)17-31(26(22)33)16-18-5-7-19(27)8-6-18/h2,4-9,32H,3,10-17H2,1H3.
What are the key properties of N-[7-[(4-fluorophenyl)methyl]-9-hydroxy-8-oxo-6H-pyrrolo[3,4-g]quinolin-5-yl]-N-methyl-3-morpholin-4-ylpropane-1-sulfonamide?
N-[7-[(4-fluorophenyl)methyl]-9-hydroxy-8-oxo-6H-pyrrolo[3,4-g]quinolin-5-yl]-N-methyl-3-morpholin-4-ylpropane-1-sulfonamide has a molecular weight of 528.61 g/mol, XLogP of 2.72, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[7-[(4-fluorophenyl)methyl]-9-hydroxy-8-oxo-6H-pyrrolo[3,4-g]quinolin-5-yl]-N-methyl-3-morpholin-4-ylpropane-1-sulfonamide is sourced from PubChem (CID 58836681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).