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

C₃₂H₃₃ClF₂N₄O₇S₂ — CID 58000136

About 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

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 (PubChem CID 58000136) has the molecular formula C₃₂H₃₃ClF₂N₄O₇S₂ and a molecular weight of 723.22 g/mol. Its IUPAC name is 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.

Molecular Properties

• Compound Name: 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
• PubChem CID: 58000136
• Molecular Formula: C₃₂H₃₃ClF₂N₄O₇S₂
• Molecular Weight: 723.22 g/mol
• Exact Mass: 722.14
• IUPAC Name: 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
• SMILES: COc1ccc(COc2c3c(c(N(C)S(C)(=O)=O)c4cc(Cc5cc(Cl)c(F)cc5F)cnc24)CN(CCN(C)S(C)(=O)=O)C3=O)cc1
• InChI: InChI=1S/C32H33ClF2N4O7S2/c1-37(47(4,41)42)10-11-39-17-24-28(32(39)40)31(46-18-19-6-8-22(45-3)9-7-19)29-23(30(24)38(2)48(5,43)44)13-20(16-36-29)12-21-14-25(33)27(35)15-26(21)34/h6-9,13-16H,10-12,17-18H2,1-5H3
• InChIKey: DDCGKAKIYKQZAR-UHFFFAOYSA-N
• XLogP: 4.59
• TPSA: 126.42 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	723.22
LogP ≤ 5	4.59
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 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?

The IUPAC name of 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) is 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.

What is the SMILES notation for 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?

The canonical SMILES for 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 is COc1ccc(COc2c3c(c(N(C)S(C)(=O)=O)c4cc(Cc5cc(Cl)c(F)cc5F)cnc24)CN(CCN(C)S(C)(=O)=O)C3=O)cc1.

What is the InChIKey of 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?

The InChIKey is DDCGKAKIYKQZAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H33ClF2N4O7S2/c1-37(47(4,41)42)10-11-39-17-24-28(32(39)40)31(46-18-19-6-8-22(45-3)9-7-19)29-23(30(24)38(2)48(5,43)44)13-20(16-36-29)12-21-14-25(33)27(35)15-26(21)34/h6-9,13-16H,10-12,17-18H2,1-5H3.

What are the key properties of 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?

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 has a molecular weight of 723.22 g/mol, XLogP of 4.59, 12 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 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 is sourced from PubChem (CID 58000136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 58000136 — identifiers, structure, computed properties (public domain)

How this page is built: methodology · editorial policy & corrections.