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

C27H24F3N3O6S — CID 58000057

IUPACN-[9-[(4-methoxyphenyl)methoxy]-8-oxo-7-[[5-(trifluoromethyl)furan-2-yl]methyl]-6H-pyrrolo[3,4-g]quinolin-5-yl]-N-methylmethanesulfonamide
SMILESCOc1ccc(COc2c3c(c(N(C)S(C)(=O)=O)c4cccnc24)CN(Cc2ccc(C(F)(F)F)o2)C3=O)cc1
InChIInChI=1S/C27H24F3N3O6S/c1-32(40(3,35)36)24-19-5-4-12-31-23(19)25(38-15-16-6-8-17(37-2)9-7-16)22-20(24)14-33(26(22)34)13-18-10-11-21(39-18)27(28,29)30/h4-12H,13-15H2,1-3H3
InChIKeyNWAHCAOQPZLWGU-UHFFFAOYSA-N
MW575.57 g/mol
LogP4.99
Rot. Bonds8

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

N-[9-[(4-methoxyphenyl)methoxy]-8-oxo-7-[[5-(trifluoromethyl)furan-2-yl]methyl]-6H-pyrrolo[3,4-g]quinolin-5-yl]-N-methylmethanesulfonamide (PubChem CID 58000057) has the molecular formula C27H24F3N3O6S and a molecular weight of 575.57 g/mol. Its IUPAC name is N-[9-[(4-methoxyphenyl)methoxy]-8-oxo-7-[[5-(trifluoromethyl)furan-2-yl]methyl]-6H-pyrrolo[3,4-g]quinolin-5-yl]-N-methylmethanesulfonamide.

Molecular Properties

Compound NameN-[9-[(4-methoxyphenyl)methoxy]-8-oxo-7-[[5-(trifluoromethyl)furan-2-yl]methyl]-6H-pyrrolo[3,4-g]quinolin-5-yl]-N-methylmethanesulfonamide
PubChem CID58000057
Molecular FormulaC27H24F3N3O6S
Molecular Weight575.57 g/mol
Exact Mass575.13
IUPAC NameN-[9-[(4-methoxyphenyl)methoxy]-8-oxo-7-[[5-(trifluoromethyl)furan-2-yl]methyl]-6H-pyrrolo[3,4-g]quinolin-5-yl]-N-methylmethanesulfonamide
SMILESCOc1ccc(COc2c3c(c(N(C)S(C)(=O)=O)c4cccnc24)CN(Cc2ccc(C(F)(F)F)o2)C3=O)cc1
InChIInChI=1S/C27H24F3N3O6S/c1-32(40(3,35)36)24-19-5-4-12-31-23(19)25(38-15-16-6-8-17(37-2)9-7-16)22-20(24)14-33(26(22)34)13-18-10-11-21(39-18)27(28,29)30/h4-12H,13-15H2,1-3H3
InChIKeyNWAHCAOQPZLWGU-UHFFFAOYSA-N
XLogP4.99
TPSA102.18 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500575.57
LogP ≤ 54.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[9-[(4-methoxyphenyl)methoxy]-8-oxo-7-[[5-(trifluoromethyl)furan-2-yl]methyl]-6H-pyrrolo[3,4-g]quinolin-5-yl]-N-methylmethanesulfonamide?
The IUPAC name of N-[9-[(4-methoxyphenyl)methoxy]-8-oxo-7-[[5-(trifluoromethyl)furan-2-yl]methyl]-6H-pyrrolo[3,4-g]quinolin-5-yl]-N-methylmethanesulfonamide (CID 58000057) is N-[9-[(4-methoxyphenyl)methoxy]-8-oxo-7-[[5-(trifluoromethyl)furan-2-yl]methyl]-6H-pyrrolo[3,4-g]quinolin-5-yl]-N-methylmethanesulfonamide.
What is the SMILES notation for N-[9-[(4-methoxyphenyl)methoxy]-8-oxo-7-[[5-(trifluoromethyl)furan-2-yl]methyl]-6H-pyrrolo[3,4-g]quinolin-5-yl]-N-methylmethanesulfonamide?
The canonical SMILES for N-[9-[(4-methoxyphenyl)methoxy]-8-oxo-7-[[5-(trifluoromethyl)furan-2-yl]methyl]-6H-pyrrolo[3,4-g]quinolin-5-yl]-N-methylmethanesulfonamide is COc1ccc(COc2c3c(c(N(C)S(C)(=O)=O)c4cccnc24)CN(Cc2ccc(C(F)(F)F)o2)C3=O)cc1.
What is the InChIKey of N-[9-[(4-methoxyphenyl)methoxy]-8-oxo-7-[[5-(trifluoromethyl)furan-2-yl]methyl]-6H-pyrrolo[3,4-g]quinolin-5-yl]-N-methylmethanesulfonamide?
The InChIKey is NWAHCAOQPZLWGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24F3N3O6S/c1-32(40(3,35)36)24-19-5-4-12-31-23(19)25(38-15-16-6-8-17(37-2)9-7-16)22-20(24)14-33(26(22)34)13-18-10-11-21(39-18)27(28,29)30/h4-12H,13-15H2,1-3H3.
What are the key properties of N-[9-[(4-methoxyphenyl)methoxy]-8-oxo-7-[[5-(trifluoromethyl)furan-2-yl]methyl]-6H-pyrrolo[3,4-g]quinolin-5-yl]-N-methylmethanesulfonamide?
N-[9-[(4-methoxyphenyl)methoxy]-8-oxo-7-[[5-(trifluoromethyl)furan-2-yl]methyl]-6H-pyrrolo[3,4-g]quinolin-5-yl]-N-methylmethanesulfonamide has a molecular weight of 575.57 g/mol, XLogP of 4.99, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[9-[(4-methoxyphenyl)methoxy]-8-oxo-7-[[5-(trifluoromethyl)furan-2-yl]methyl]-6H-pyrrolo[3,4-g]quinolin-5-yl]-N-methylmethanesulfonamide is sourced from PubChem (CID 58000057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).