N-[3-[(5-chloro-2,4-difluorophenyl)methyl]-7-[(2,4-dimethoxyphenyl)methyl]-8-oxo-9-tri(propan-2-yl)silyloxy-6H-pyrrolo[3,4-g]quinolin-5-yl]methanesulfonamide

C37H44ClF2N3O6SSi — CID 58000017

IUPACN-[3-[(5-chloro-2,4-difluorophenyl)methyl]-7-[(2,4-dimethoxyphenyl)methyl]-8-oxo-9-tri(propan-2-yl)silyloxy-6H-pyrrolo[3,4-g]quinolin-5-yl]methanesulfonamide
SMILESCOc1ccc(CN2Cc3c(c(O[Si](C(C)C)(C(C)C)C(C)C)c4ncc(Cc5cc(Cl)c(F)cc5F)cc4c3NS(C)(=O)=O)C2=O)c(OC)c1
InChIInChI=1S/C37H44ClF2N3O6SSi/c1-20(2)51(21(3)4,22(5)6)49-36-33-28(19-43(37(33)44)18-24-10-11-26(47-7)15-32(24)48-8)34(42-50(9,45)46)27-13-23(17-41-35(27)36)12-25-14-29(38)31(40)16-30(25)39/h10-11,13-17,20-22,42H,12,18-19H2,1-9H3
InChIKeyBMSFGQJQCSPIFU-UHFFFAOYSA-N
MW760.38 g/mol
LogP8.86
Rot. Bonds13

About N-[3-[(5-chloro-2,4-difluorophenyl)methyl]-7-[(2,4-dimethoxyphenyl)methyl]-8-oxo-9-tri(propan-2-yl)silyloxy-6H-pyrrolo[3,4-g]quinolin-5-yl]methanesulfonamide

N-[3-[(5-chloro-2,4-difluorophenyl)methyl]-7-[(2,4-dimethoxyphenyl)methyl]-8-oxo-9-tri(propan-2-yl)silyloxy-6H-pyrrolo[3,4-g]quinolin-5-yl]methanesulfonamide (PubChem CID 58000017) has the molecular formula C37H44ClF2N3O6SSi and a molecular weight of 760.38 g/mol. Its IUPAC name is N-[3-[(5-chloro-2,4-difluorophenyl)methyl]-7-[(2,4-dimethoxyphenyl)methyl]-8-oxo-9-tri(propan-2-yl)silyloxy-6H-pyrrolo[3,4-g]quinolin-5-yl]methanesulfonamide.

Molecular Properties

Compound NameN-[3-[(5-chloro-2,4-difluorophenyl)methyl]-7-[(2,4-dimethoxyphenyl)methyl]-8-oxo-9-tri(propan-2-yl)silyloxy-6H-pyrrolo[3,4-g]quinolin-5-yl]methanesulfonamide
PubChem CID58000017
Molecular FormulaC37H44ClF2N3O6SSi
Molecular Weight760.38 g/mol
Exact Mass759.24
IUPAC NameN-[3-[(5-chloro-2,4-difluorophenyl)methyl]-7-[(2,4-dimethoxyphenyl)methyl]-8-oxo-9-tri(propan-2-yl)silyloxy-6H-pyrrolo[3,4-g]quinolin-5-yl]methanesulfonamide
SMILESCOc1ccc(CN2Cc3c(c(O[Si](C(C)C)(C(C)C)C(C)C)c4ncc(Cc5cc(Cl)c(F)cc5F)cc4c3NS(C)(=O)=O)C2=O)c(OC)c1
InChIInChI=1S/C37H44ClF2N3O6SSi/c1-20(2)51(21(3)4,22(5)6)49-36-33-28(19-43(37(33)44)18-24-10-11-26(47-7)15-32(24)48-8)34(42-50(9,45)46)27-13-23(17-41-35(27)36)12-25-14-29(38)31(40)16-30(25)39/h10-11,13-17,20-22,42H,12,18-19H2,1-9H3
InChIKeyBMSFGQJQCSPIFU-UHFFFAOYSA-N
XLogP8.86
TPSA107.06 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500760.38
LogP ≤ 58.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', '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]-8-oxo-9-tri(propan-2-yl)silyloxy-6H-pyrrolo[3,4-g]quinolin-5-yl]methanesulfonamide?
The IUPAC name of N-[3-[(5-chloro-2,4-difluorophenyl)methyl]-7-[(2,4-dimethoxyphenyl)methyl]-8-oxo-9-tri(propan-2-yl)silyloxy-6H-pyrrolo[3,4-g]quinolin-5-yl]methanesulfonamide (CID 58000017) is N-[3-[(5-chloro-2,4-difluorophenyl)methyl]-7-[(2,4-dimethoxyphenyl)methyl]-8-oxo-9-tri(propan-2-yl)silyloxy-6H-pyrrolo[3,4-g]quinolin-5-yl]methanesulfonamide.
What is the SMILES notation for N-[3-[(5-chloro-2,4-difluorophenyl)methyl]-7-[(2,4-dimethoxyphenyl)methyl]-8-oxo-9-tri(propan-2-yl)silyloxy-6H-pyrrolo[3,4-g]quinolin-5-yl]methanesulfonamide?
The canonical SMILES for N-[3-[(5-chloro-2,4-difluorophenyl)methyl]-7-[(2,4-dimethoxyphenyl)methyl]-8-oxo-9-tri(propan-2-yl)silyloxy-6H-pyrrolo[3,4-g]quinolin-5-yl]methanesulfonamide is COc1ccc(CN2Cc3c(c(O[Si](C(C)C)(C(C)C)C(C)C)c4ncc(Cc5cc(Cl)c(F)cc5F)cc4c3NS(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]-8-oxo-9-tri(propan-2-yl)silyloxy-6H-pyrrolo[3,4-g]quinolin-5-yl]methanesulfonamide?
The InChIKey is BMSFGQJQCSPIFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H44ClF2N3O6SSi/c1-20(2)51(21(3)4,22(5)6)49-36-33-28(19-43(37(33)44)18-24-10-11-26(47-7)15-32(24)48-8)34(42-50(9,45)46)27-13-23(17-41-35(27)36)12-25-14-29(38)31(40)16-30(25)39/h10-11,13-17,20-22,42H,12,18-19H2,1-9H3.
What are the key properties of N-[3-[(5-chloro-2,4-difluorophenyl)methyl]-7-[(2,4-dimethoxyphenyl)methyl]-8-oxo-9-tri(propan-2-yl)silyloxy-6H-pyrrolo[3,4-g]quinolin-5-yl]methanesulfonamide?
N-[3-[(5-chloro-2,4-difluorophenyl)methyl]-7-[(2,4-dimethoxyphenyl)methyl]-8-oxo-9-tri(propan-2-yl)silyloxy-6H-pyrrolo[3,4-g]quinolin-5-yl]methanesulfonamide has a molecular weight of 760.38 g/mol, XLogP of 8.86, 13 rotatable bonds, 1 hydrogen bond donors, and 7 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]-8-oxo-9-tri(propan-2-yl)silyloxy-6H-pyrrolo[3,4-g]quinolin-5-yl]methanesulfonamide is sourced from PubChem (CID 58000017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).