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

C37H43ClFN3O7SSi — CID 58000046

IUPACN-[3-[(3-chloro-4-fluorophenyl)methyl]-7-[(2,4-dimethoxyphenyl)methyl]-6,8-dioxo-9-tri(propan-2-yl)silyloxypyrrolo[3,4-g]quinolin-5-yl]methanesulfonamide
SMILESCOc1ccc(CN2C(=O)c3c(c(O[Si](C(C)C)(C(C)C)C(C)C)c4ncc(Cc5ccc(F)c(Cl)c5)cc4c3NS(C)(=O)=O)C2=O)c(OC)c1
InChIInChI=1S/C37H43ClFN3O7SSi/c1-20(2)51(21(3)4,22(5)6)49-35-32-31(36(43)42(37(32)44)19-25-11-12-26(47-7)17-30(25)48-8)33(41-50(9,45)46)27-15-24(18-40-34(27)35)14-23-10-13-29(39)28(38)16-23/h10-13,15-18,20-22,41H,14,19H2,1-9H3
InChIKeyXXIGBTXVOINMFR-UHFFFAOYSA-N
MW756.37 g/mol
LogP8.36
Rot. Bonds13

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

N-[3-[(3-chloro-4-fluorophenyl)methyl]-7-[(2,4-dimethoxyphenyl)methyl]-6,8-dioxo-9-tri(propan-2-yl)silyloxypyrrolo[3,4-g]quinolin-5-yl]methanesulfonamide (PubChem CID 58000046) has the molecular formula C37H43ClFN3O7SSi and a molecular weight of 756.37 g/mol. Its IUPAC name is N-[3-[(3-chloro-4-fluorophenyl)methyl]-7-[(2,4-dimethoxyphenyl)methyl]-6,8-dioxo-9-tri(propan-2-yl)silyloxypyrrolo[3,4-g]quinolin-5-yl]methanesulfonamide.

Molecular Properties

Compound NameN-[3-[(3-chloro-4-fluorophenyl)methyl]-7-[(2,4-dimethoxyphenyl)methyl]-6,8-dioxo-9-tri(propan-2-yl)silyloxypyrrolo[3,4-g]quinolin-5-yl]methanesulfonamide
PubChem CID58000046
Molecular FormulaC37H43ClFN3O7SSi
Molecular Weight756.37 g/mol
Exact Mass755.23
IUPAC NameN-[3-[(3-chloro-4-fluorophenyl)methyl]-7-[(2,4-dimethoxyphenyl)methyl]-6,8-dioxo-9-tri(propan-2-yl)silyloxypyrrolo[3,4-g]quinolin-5-yl]methanesulfonamide
SMILESCOc1ccc(CN2C(=O)c3c(c(O[Si](C(C)C)(C(C)C)C(C)C)c4ncc(Cc5ccc(F)c(Cl)c5)cc4c3NS(C)(=O)=O)C2=O)c(OC)c1
InChIInChI=1S/C37H43ClFN3O7SSi/c1-20(2)51(21(3)4,22(5)6)49-35-32-31(36(43)42(37(32)44)19-25-11-12-26(47-7)17-30(25)48-8)33(41-50(9,45)46)27-15-24(18-40-34(27)35)14-23-10-13-29(39)28(38)16-23/h10-13,15-18,20-22,41H,14,19H2,1-9H3
InChIKeyXXIGBTXVOINMFR-UHFFFAOYSA-N
XLogP8.36
TPSA124.13 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500756.37
LogP ≤ 58.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'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-[(3-chloro-4-fluorophenyl)methyl]-7-[(2,4-dimethoxyphenyl)methyl]-6,8-dioxo-9-tri(propan-2-yl)silyloxypyrrolo[3,4-g]quinolin-5-yl]methanesulfonamide?
The IUPAC name of N-[3-[(3-chloro-4-fluorophenyl)methyl]-7-[(2,4-dimethoxyphenyl)methyl]-6,8-dioxo-9-tri(propan-2-yl)silyloxypyrrolo[3,4-g]quinolin-5-yl]methanesulfonamide (CID 58000046) is N-[3-[(3-chloro-4-fluorophenyl)methyl]-7-[(2,4-dimethoxyphenyl)methyl]-6,8-dioxo-9-tri(propan-2-yl)silyloxypyrrolo[3,4-g]quinolin-5-yl]methanesulfonamide.
What is the SMILES notation for N-[3-[(3-chloro-4-fluorophenyl)methyl]-7-[(2,4-dimethoxyphenyl)methyl]-6,8-dioxo-9-tri(propan-2-yl)silyloxypyrrolo[3,4-g]quinolin-5-yl]methanesulfonamide?
The canonical SMILES for N-[3-[(3-chloro-4-fluorophenyl)methyl]-7-[(2,4-dimethoxyphenyl)methyl]-6,8-dioxo-9-tri(propan-2-yl)silyloxypyrrolo[3,4-g]quinolin-5-yl]methanesulfonamide is COc1ccc(CN2C(=O)c3c(c(O[Si](C(C)C)(C(C)C)C(C)C)c4ncc(Cc5ccc(F)c(Cl)c5)cc4c3NS(C)(=O)=O)C2=O)c(OC)c1.
What is the InChIKey of N-[3-[(3-chloro-4-fluorophenyl)methyl]-7-[(2,4-dimethoxyphenyl)methyl]-6,8-dioxo-9-tri(propan-2-yl)silyloxypyrrolo[3,4-g]quinolin-5-yl]methanesulfonamide?
The InChIKey is XXIGBTXVOINMFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H43ClFN3O7SSi/c1-20(2)51(21(3)4,22(5)6)49-35-32-31(36(43)42(37(32)44)19-25-11-12-26(47-7)17-30(25)48-8)33(41-50(9,45)46)27-15-24(18-40-34(27)35)14-23-10-13-29(39)28(38)16-23/h10-13,15-18,20-22,41H,14,19H2,1-9H3.
What are the key properties of N-[3-[(3-chloro-4-fluorophenyl)methyl]-7-[(2,4-dimethoxyphenyl)methyl]-6,8-dioxo-9-tri(propan-2-yl)silyloxypyrrolo[3,4-g]quinolin-5-yl]methanesulfonamide?
N-[3-[(3-chloro-4-fluorophenyl)methyl]-7-[(2,4-dimethoxyphenyl)methyl]-6,8-dioxo-9-tri(propan-2-yl)silyloxypyrrolo[3,4-g]quinolin-5-yl]methanesulfonamide has a molecular weight of 756.37 g/mol, XLogP of 8.36, 13 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(3-chloro-4-fluorophenyl)methyl]-7-[(2,4-dimethoxyphenyl)methyl]-6,8-dioxo-9-tri(propan-2-yl)silyloxypyrrolo[3,4-g]quinolin-5-yl]methanesulfonamide is sourced from PubChem (CID 58000046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).