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

IUPACN-[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
SMILESCOc1ccc(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
InChIInChI=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
InChIKeyDDCGKAKIYKQZAR-UHFFFAOYSA-N
MW723.22 g/mol
LogP4.59
Rot. Bonds12

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 NameN-[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 CID58000136
Molecular FormulaC32H33ClF2N4O7S2
Molecular Weight723.22 g/mol
Exact Mass722.14
IUPAC NameN-[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
SMILESCOc1ccc(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
InChIInChI=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
InChIKeyDDCGKAKIYKQZAR-UHFFFAOYSA-N
XLogP4.59
TPSA126.42 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms48
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500723.22
LogP ≤ 54.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

CID 25218541
CID 25218541
CID 16097720
CID 16097720
CID 44138081
CID 44138081
CID 44592330
CID 44592330
CID 44592361
CID 44592361
CID 24872228
CID 24872228
CID 57969378
CID 57969378
CID 57999836
CID 57999836
CID 57999837
CID 57999837
CID 57999839
CID 57999839
CID 57999845
CID 57999845
CID 57999847
CID 57999847

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).