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

C28H26ClN3O5S — CID 58836777

IUPACN-[7-[(4-chlorophenyl)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(Cc2ccc(Cl)cc2)C3=O)cc1
InChIInChI=1S/C28H26ClN3O5S/c1-31(38(3,34)35)26-22-5-4-14-30-25(22)27(37-17-19-8-12-21(36-2)13-9-19)24-23(26)16-32(28(24)33)15-18-6-10-20(29)11-7-18/h4-14H,15-17H2,1-3H3
InChIKeySZWKBZAOCCZJFL-UHFFFAOYSA-N
MW552.05 g/mol
LogP5.03
Rot. Bonds8

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

N-[7-[(4-chlorophenyl)methyl]-9-[(4-methoxyphenyl)methoxy]-8-oxo-6H-pyrrolo[3,4-g]quinolin-5-yl]-N-methylmethanesulfonamide (PubChem CID 58836777) has the molecular formula C28H26ClN3O5S and a molecular weight of 552.05 g/mol. Its IUPAC name is N-[7-[(4-chlorophenyl)methyl]-9-[(4-methoxyphenyl)methoxy]-8-oxo-6H-pyrrolo[3,4-g]quinolin-5-yl]-N-methylmethanesulfonamide.

Molecular Properties

Compound NameN-[7-[(4-chlorophenyl)methyl]-9-[(4-methoxyphenyl)methoxy]-8-oxo-6H-pyrrolo[3,4-g]quinolin-5-yl]-N-methylmethanesulfonamide
PubChem CID58836777
Molecular FormulaC28H26ClN3O5S
Molecular Weight552.05 g/mol
Exact Mass551.13
IUPAC NameN-[7-[(4-chlorophenyl)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(Cc2ccc(Cl)cc2)C3=O)cc1
InChIInChI=1S/C28H26ClN3O5S/c1-31(38(3,34)35)26-22-5-4-14-30-25(22)27(37-17-19-8-12-21(36-2)13-9-19)24-23(26)16-32(28(24)33)15-18-6-10-20(29)11-7-18/h4-14H,15-17H2,1-3H3
InChIKeySZWKBZAOCCZJFL-UHFFFAOYSA-N
XLogP5.03
TPSA89.04 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500552.05
LogP ≤ 55.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

N-[7-[(2,6-difluorophenyl)methyl]-9-[(4-methoxyphenyl)methoxy]-8-oxo-6H-pyrrolo[3,4-g]quinolin-5-yl]-N-methylmethanesulfonamide
CID 58836733
N-[7-[(2,4-difluorophenyl)methyl]-9-hydroxy-8-oxo-6H-pyrrolo[3,4-g]quinolin-5-yl]-N-methylmethanesulfonamide;N-[7-[(2,4-difluorophenyl)methyl]-9-[(4-methoxyphenyl)methoxy]-8-oxo-6H-pyrrolo[3,4-g]quinolin-5-yl]-N-methylmethanesulfonamide
CID 158896445
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
N-[7-[[2-[tert-butyl(dimethyl)silyl]oxy-5-chlorophenyl]methyl]-9-[(4-methoxyphenyl)methoxy]-8-oxo-6H-pyrrolo[3,4-g]quinolin-5-yl]-N-methylmethanesulfonamide;N-[7-[(5-chloro-2-hydroxyphenyl)methyl]-9-hydroxy-8-oxo-6H-pyrrolo[3,4-g]quinolin-5-yl]-N-methylmethanesulfonamide
CID 158950020
N-[7-[(4-fluorophenyl)methyl]-9-methylphosphanyloxy-8-oxo-6H-pyrrolo[3,4-g]quinolin-5-yl]-N-methylmethanesulfonamide
CID 71213763
N-[7-[(2,4-dimethoxyphenyl)methyl]-9-hydroxy-8-oxo-6H-pyrrolo[3,4-g]quinolin-5-yl]-N-methylmethanesulfonamide
CID 58836665
N-[7-[(3-chloro-2,6-difluorophenyl)methyl]-9-hydroxy-8-oxo-6H-pyrrolo[3,4-g]quinolin-5-yl]-N-methylmethanesulfonamide
CID 58836712
N-[2-[3-[(5-chloro-2,4-difluorophenyl)methyl]-9-[(4-methoxyphenyl)methoxy]-5-[methyl(methylsulfonyl)amino]-8-oxo-6H-pyrrolo[3,4-g]quinolin-7-yl]ethyl]-N-methylmethanesulfonamide
CID 58000136
N-[7-[(5-chloro-2,4-difluorophenyl)methyl]-3-[(4-fluorophenyl)methyl]-9-hydroxy-8-oxo-6H-pyrrolo[3,4-g]quinolin-5-yl]-N-methylmethanesulfonamide;N-[7-[(5-chloro-2,4-difluorophenyl)methyl]-3-[(4-fluorophenyl)methyl]-9-[(4-methoxyphenyl)methoxy]-8-oxo-6H-pyrrolo[3,4-g]quinolin-5-yl]-N-methylmethanesulfonamide;N-[3-[(4-fluorophenyl)methyl]-9-[(4-methoxyphenyl)methoxy]-8-oxo-6,7-dihydropyrrolo[3,4-g]quinolin-5-yl]-N-methylmethanesulfonamide
CID 160829940
N-[7-[(2-chloro-4-fluorophenyl)methyl]-9-hydroxy-8-oxo-6H-pyrrolo[3,4-g]quinolin-5-yl]-N-methylmethanesulfonamide
CID 58836802
N-[7-[(3-chloro-2-fluorophenyl)methyl]-9-hydroxy-8-oxo-6H-pyrrolo[3,4-g]quinolin-5-yl]-N-methylmethanesulfonamide
CID 44592330
N-(7-benzyl-9-methoxy-8-oxo-6H-pyrrolo[3,4-g]quinolin-5-yl)-N-methylmethanesulfinamide
CID 71156932

Frequently Asked Questions

What is the IUPAC name of N-[7-[(4-chlorophenyl)methyl]-9-[(4-methoxyphenyl)methoxy]-8-oxo-6H-pyrrolo[3,4-g]quinolin-5-yl]-N-methylmethanesulfonamide?
The IUPAC name of N-[7-[(4-chlorophenyl)methyl]-9-[(4-methoxyphenyl)methoxy]-8-oxo-6H-pyrrolo[3,4-g]quinolin-5-yl]-N-methylmethanesulfonamide (CID 58836777) is N-[7-[(4-chlorophenyl)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-[(4-chlorophenyl)methyl]-9-[(4-methoxyphenyl)methoxy]-8-oxo-6H-pyrrolo[3,4-g]quinolin-5-yl]-N-methylmethanesulfonamide?
The canonical SMILES for N-[7-[(4-chlorophenyl)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(Cc2ccc(Cl)cc2)C3=O)cc1.
What is the InChIKey of N-[7-[(4-chlorophenyl)methyl]-9-[(4-methoxyphenyl)methoxy]-8-oxo-6H-pyrrolo[3,4-g]quinolin-5-yl]-N-methylmethanesulfonamide?
The InChIKey is SZWKBZAOCCZJFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26ClN3O5S/c1-31(38(3,34)35)26-22-5-4-14-30-25(22)27(37-17-19-8-12-21(36-2)13-9-19)24-23(26)16-32(28(24)33)15-18-6-10-20(29)11-7-18/h4-14H,15-17H2,1-3H3.
What are the key properties of N-[7-[(4-chlorophenyl)methyl]-9-[(4-methoxyphenyl)methoxy]-8-oxo-6H-pyrrolo[3,4-g]quinolin-5-yl]-N-methylmethanesulfonamide?
N-[7-[(4-chlorophenyl)methyl]-9-[(4-methoxyphenyl)methoxy]-8-oxo-6H-pyrrolo[3,4-g]quinolin-5-yl]-N-methylmethanesulfonamide has a molecular weight of 552.05 g/mol, XLogP of 5.03, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[7-[(4-chlorophenyl)methyl]-9-[(4-methoxyphenyl)methoxy]-8-oxo-6H-pyrrolo[3,4-g]quinolin-5-yl]-N-methylmethanesulfonamide is sourced from PubChem (CID 58836777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).