N-[3-[(5-chloro-2,4-difluorophenyl)methyl]-7-[(2,4-dimethoxyphenyl)methyl]-6,8-dioxo-9-tri(propan-2-yl)silyloxypyrrolo[3,4-g]quinolin-5-yl]-N-methylsulfonylmethanesulfonamide

C38H44ClF2N3O9S2Si — CID 58000110

IUPACN-[3-[(5-chloro-2,4-difluorophenyl)methyl]-7-[(2,4-dimethoxyphenyl)methyl]-6,8-dioxo-9-tri(propan-2-yl)silyloxypyrrolo[3,4-g]quinolin-5-yl]-N-methylsulfonylmethanesulfonamide
SMILESCOc1ccc(CN2C(=O)c3c(c(O[Si](C(C)C)(C(C)C)C(C)C)c4ncc(Cc5cc(Cl)c(F)cc5F)cc4c3N(S(C)(=O)=O)S(C)(=O)=O)C2=O)c(OC)c1
InChIInChI=1S/C38H44ClF2N3O9S2Si/c1-20(2)56(21(3)4,22(5)6)53-36-33-32(37(45)43(38(33)46)19-24-11-12-26(51-7)16-31(24)52-8)35(44(54(9,47)48)55(10,49)50)27-14-23(18-42-34(27)36)13-25-15-28(39)30(41)17-29(25)40/h11-12,14-18,20-22H,13,19H2,1-10H3
InChIKeyPKENMOPQPCZRAK-UHFFFAOYSA-N
MW852.45 g/mol
LogP7.85
Rot. Bonds14

About N-[3-[(5-chloro-2,4-difluorophenyl)methyl]-7-[(2,4-dimethoxyphenyl)methyl]-6,8-dioxo-9-tri(propan-2-yl)silyloxypyrrolo[3,4-g]quinolin-5-yl]-N-methylsulfonylmethanesulfonamide

N-[3-[(5-chloro-2,4-difluorophenyl)methyl]-7-[(2,4-dimethoxyphenyl)methyl]-6,8-dioxo-9-tri(propan-2-yl)silyloxypyrrolo[3,4-g]quinolin-5-yl]-N-methylsulfonylmethanesulfonamide (PubChem CID 58000110) has the molecular formula C38H44ClF2N3O9S2Si and a molecular weight of 852.45 g/mol. Its IUPAC name is N-[3-[(5-chloro-2,4-difluorophenyl)methyl]-7-[(2,4-dimethoxyphenyl)methyl]-6,8-dioxo-9-tri(propan-2-yl)silyloxypyrrolo[3,4-g]quinolin-5-yl]-N-methylsulfonylmethanesulfonamide.

Molecular Properties

Compound NameN-[3-[(5-chloro-2,4-difluorophenyl)methyl]-7-[(2,4-dimethoxyphenyl)methyl]-6,8-dioxo-9-tri(propan-2-yl)silyloxypyrrolo[3,4-g]quinolin-5-yl]-N-methylsulfonylmethanesulfonamide
PubChem CID58000110
Molecular FormulaC38H44ClF2N3O9S2Si
Molecular Weight852.45 g/mol
Exact Mass851.19
IUPAC NameN-[3-[(5-chloro-2,4-difluorophenyl)methyl]-7-[(2,4-dimethoxyphenyl)methyl]-6,8-dioxo-9-tri(propan-2-yl)silyloxypyrrolo[3,4-g]quinolin-5-yl]-N-methylsulfonylmethanesulfonamide
SMILESCOc1ccc(CN2C(=O)c3c(c(O[Si](C(C)C)(C(C)C)C(C)C)c4ncc(Cc5cc(Cl)c(F)cc5F)cc4c3N(S(C)(=O)=O)S(C)(=O)=O)C2=O)c(OC)c1
InChIInChI=1S/C38H44ClF2N3O9S2Si/c1-20(2)56(21(3)4,22(5)6)53-36-33-32(37(45)43(38(33)46)19-24-11-12-26(51-7)16-31(24)52-8)35(44(54(9,47)48)55(10,49)50)27-14-23(18-42-34(27)36)13-25-15-28(39)30(41)17-29(25)40/h11-12,14-18,20-22H,13,19H2,1-10H3
InChIKeyPKENMOPQPCZRAK-UHFFFAOYSA-N
XLogP7.85
TPSA149.48 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds14
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500852.45
LogP ≤ 57.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[3-[(5-chloro-2,4-difluorophenyl)methyl]-7-[(2,4-dimethoxyphenyl)methyl]-6,8-dioxo-9-tri(propan-2-yl)silyloxypyrrolo[3,4-g]quinolin-5-yl]-N-methylsulfonylmethanesulfonamide?
The IUPAC name of N-[3-[(5-chloro-2,4-difluorophenyl)methyl]-7-[(2,4-dimethoxyphenyl)methyl]-6,8-dioxo-9-tri(propan-2-yl)silyloxypyrrolo[3,4-g]quinolin-5-yl]-N-methylsulfonylmethanesulfonamide (CID 58000110) is N-[3-[(5-chloro-2,4-difluorophenyl)methyl]-7-[(2,4-dimethoxyphenyl)methyl]-6,8-dioxo-9-tri(propan-2-yl)silyloxypyrrolo[3,4-g]quinolin-5-yl]-N-methylsulfonylmethanesulfonamide.
What is the SMILES notation for N-[3-[(5-chloro-2,4-difluorophenyl)methyl]-7-[(2,4-dimethoxyphenyl)methyl]-6,8-dioxo-9-tri(propan-2-yl)silyloxypyrrolo[3,4-g]quinolin-5-yl]-N-methylsulfonylmethanesulfonamide?
The canonical SMILES for N-[3-[(5-chloro-2,4-difluorophenyl)methyl]-7-[(2,4-dimethoxyphenyl)methyl]-6,8-dioxo-9-tri(propan-2-yl)silyloxypyrrolo[3,4-g]quinolin-5-yl]-N-methylsulfonylmethanesulfonamide is COc1ccc(CN2C(=O)c3c(c(O[Si](C(C)C)(C(C)C)C(C)C)c4ncc(Cc5cc(Cl)c(F)cc5F)cc4c3N(S(C)(=O)=O)S(C)(=O)=O)C2=O)c(OC)c1.
What is the InChIKey of N-[3-[(5-chloro-2,4-difluorophenyl)methyl]-7-[(2,4-dimethoxyphenyl)methyl]-6,8-dioxo-9-tri(propan-2-yl)silyloxypyrrolo[3,4-g]quinolin-5-yl]-N-methylsulfonylmethanesulfonamide?
The InChIKey is PKENMOPQPCZRAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H44ClF2N3O9S2Si/c1-20(2)56(21(3)4,22(5)6)53-36-33-32(37(45)43(38(33)46)19-24-11-12-26(51-7)16-31(24)52-8)35(44(54(9,47)48)55(10,49)50)27-14-23(18-42-34(27)36)13-25-15-28(39)30(41)17-29(25)40/h11-12,14-18,20-22H,13,19H2,1-10H3.
What are the key properties of N-[3-[(5-chloro-2,4-difluorophenyl)methyl]-7-[(2,4-dimethoxyphenyl)methyl]-6,8-dioxo-9-tri(propan-2-yl)silyloxypyrrolo[3,4-g]quinolin-5-yl]-N-methylsulfonylmethanesulfonamide?
N-[3-[(5-chloro-2,4-difluorophenyl)methyl]-7-[(2,4-dimethoxyphenyl)methyl]-6,8-dioxo-9-tri(propan-2-yl)silyloxypyrrolo[3,4-g]quinolin-5-yl]-N-methylsulfonylmethanesulfonamide has a molecular weight of 852.45 g/mol, XLogP of 7.85, 14 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(5-chloro-2,4-difluorophenyl)methyl]-7-[(2,4-dimethoxyphenyl)methyl]-6,8-dioxo-9-tri(propan-2-yl)silyloxypyrrolo[3,4-g]quinolin-5-yl]-N-methylsulfonylmethanesulfonamide is sourced from PubChem (CID 58000110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).