N-[7-[(2,6-difluorophenyl)methyl]-9-[(4-methoxyphenyl)methoxy]-8-oxo-6H-pyrrolo[3,4-g]quinolin-5-yl]-N-methylmethanesulfonamide

C28H25F2N3O5S — CID 58836733

IUPACN-[7-[(2,6-difluorophenyl)methyl]-9-[(4-methoxyphenyl)methoxy]-8-oxo-6H-pyrrolo[3,4-g]quinolin-5-yl]-N-methylmethanesulfonamide
SMILESCOc1ccc(COc2c3c(c(N(C)S(C)(=O)=O)c4cccnc24)CN(Cc2c(F)cccc2F)C3=O)cc1
InChIInChI=1S/C28H25F2N3O5S/c1-32(39(3,35)36)26-19-6-5-13-31-25(19)27(38-16-17-9-11-18(37-2)12-10-17)24-21(26)15-33(28(24)34)14-20-22(29)7-4-8-23(20)30/h4-13H,14-16H2,1-3H3
InChIKeyCSELSMXQEJHRQW-UHFFFAOYSA-N
MW553.59 g/mol
LogP4.65
Rot. Bonds8

About N-[7-[(2,6-difluorophenyl)methyl]-9-[(4-methoxyphenyl)methoxy]-8-oxo-6H-pyrrolo[3,4-g]quinolin-5-yl]-N-methylmethanesulfonamide

N-[7-[(2,6-difluorophenyl)methyl]-9-[(4-methoxyphenyl)methoxy]-8-oxo-6H-pyrrolo[3,4-g]quinolin-5-yl]-N-methylmethanesulfonamide (PubChem CID 58836733) has the molecular formula C28H25F2N3O5S and a molecular weight of 553.59 g/mol. Its IUPAC name is N-[7-[(2,6-difluorophenyl)methyl]-9-[(4-methoxyphenyl)methoxy]-8-oxo-6H-pyrrolo[3,4-g]quinolin-5-yl]-N-methylmethanesulfonamide.

Molecular Properties

Compound NameN-[7-[(2,6-difluorophenyl)methyl]-9-[(4-methoxyphenyl)methoxy]-8-oxo-6H-pyrrolo[3,4-g]quinolin-5-yl]-N-methylmethanesulfonamide
PubChem CID58836733
Molecular FormulaC28H25F2N3O5S
Molecular Weight553.59 g/mol
Exact Mass553.15
IUPAC NameN-[7-[(2,6-difluorophenyl)methyl]-9-[(4-methoxyphenyl)methoxy]-8-oxo-6H-pyrrolo[3,4-g]quinolin-5-yl]-N-methylmethanesulfonamide
SMILESCOc1ccc(COc2c3c(c(N(C)S(C)(=O)=O)c4cccnc24)CN(Cc2c(F)cccc2F)C3=O)cc1
InChIInChI=1S/C28H25F2N3O5S/c1-32(39(3,35)36)26-19-6-5-13-31-25(19)27(38-16-17-9-11-18(37-2)12-10-17)24-21(26)15-33(28(24)34)14-20-22(29)7-4-8-23(20)30/h4-13H,14-16H2,1-3H3
InChIKeyCSELSMXQEJHRQW-UHFFFAOYSA-N
XLogP4.65
TPSA89.04 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500553.59
LogP ≤ 54.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze N-[7-[(2,6-difluorophenyl)methyl]-9-[(4-methoxyphenyl)methoxy]-8-oxo-6H-pyrrolo[3,4-g]quinolin-5-yl]-N-methylmethanesulfonamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[7-[(2,6-difluorophenyl)methyl]-9-[(4-methoxyphenyl)methoxy]-8-oxo-6H-pyrrolo[3,4-g]quinolin-5-yl]-N-methylmethanesulfonamide?
The IUPAC name of N-[7-[(2,6-difluorophenyl)methyl]-9-[(4-methoxyphenyl)methoxy]-8-oxo-6H-pyrrolo[3,4-g]quinolin-5-yl]-N-methylmethanesulfonamide (CID 58836733) is N-[7-[(2,6-difluorophenyl)methyl]-9-[(4-methoxyphenyl)methoxy]-8-oxo-6H-pyrrolo[3,4-g]quinolin-5-yl]-N-methylmethanesulfonamide.
What is the SMILES notation for N-[7-[(2,6-difluorophenyl)methyl]-9-[(4-methoxyphenyl)methoxy]-8-oxo-6H-pyrrolo[3,4-g]quinolin-5-yl]-N-methylmethanesulfonamide?
The canonical SMILES for N-[7-[(2,6-difluorophenyl)methyl]-9-[(4-methoxyphenyl)methoxy]-8-oxo-6H-pyrrolo[3,4-g]quinolin-5-yl]-N-methylmethanesulfonamide is COc1ccc(COc2c3c(c(N(C)S(C)(=O)=O)c4cccnc24)CN(Cc2c(F)cccc2F)C3=O)cc1.
What is the InChIKey of N-[7-[(2,6-difluorophenyl)methyl]-9-[(4-methoxyphenyl)methoxy]-8-oxo-6H-pyrrolo[3,4-g]quinolin-5-yl]-N-methylmethanesulfonamide?
The InChIKey is CSELSMXQEJHRQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25F2N3O5S/c1-32(39(3,35)36)26-19-6-5-13-31-25(19)27(38-16-17-9-11-18(37-2)12-10-17)24-21(26)15-33(28(24)34)14-20-22(29)7-4-8-23(20)30/h4-13H,14-16H2,1-3H3.
What are the key properties of N-[7-[(2,6-difluorophenyl)methyl]-9-[(4-methoxyphenyl)methoxy]-8-oxo-6H-pyrrolo[3,4-g]quinolin-5-yl]-N-methylmethanesulfonamide?
N-[7-[(2,6-difluorophenyl)methyl]-9-[(4-methoxyphenyl)methoxy]-8-oxo-6H-pyrrolo[3,4-g]quinolin-5-yl]-N-methylmethanesulfonamide has a molecular weight of 553.59 g/mol, XLogP of 4.65, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[7-[(2,6-difluorophenyl)methyl]-9-[(4-methoxyphenyl)methoxy]-8-oxo-6H-pyrrolo[3,4-g]quinolin-5-yl]-N-methylmethanesulfonamide is sourced from PubChem (CID 58836733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).