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-methylmethanesulfonamide

C38H44ClF2N3O7SSi — CID 58000125

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-methylmethanesulfonamide
SMILESCOc1ccc(CN2C(=O)c3c(c(O[Si](C(C)C)(C(C)C)C(C)C)c4ncc(Cc5cc(Cl)c(F)cc5F)cc4c3N(C)S(C)(=O)=O)C2=O)c(OC)c1
InChIInChI=1S/C38H44ClF2N3O7SSi/c1-20(2)53(21(3)4,22(5)6)51-36-33-32(37(45)44(38(33)46)19-24-11-12-26(49-8)16-31(24)50-9)35(43(7)52(10,47)48)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
InChIKeyGSWAVDSNYGEPDB-UHFFFAOYSA-N
MW788.39 g/mol
LogP8.52
Rot. Bonds13

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-methylmethanesulfonamide

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-methylmethanesulfonamide (PubChem CID 58000125) has the molecular formula C38H44ClF2N3O7SSi and a molecular weight of 788.39 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-methylmethanesulfonamide.

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-methylmethanesulfonamide
PubChem CID58000125
Molecular FormulaC38H44ClF2N3O7SSi
Molecular Weight788.39 g/mol
Exact Mass787.23
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-methylmethanesulfonamide
SMILESCOc1ccc(CN2C(=O)c3c(c(O[Si](C(C)C)(C(C)C)C(C)C)c4ncc(Cc5cc(Cl)c(F)cc5F)cc4c3N(C)S(C)(=O)=O)C2=O)c(OC)c1
InChIInChI=1S/C38H44ClF2N3O7SSi/c1-20(2)53(21(3)4,22(5)6)51-36-33-32(37(45)44(38(33)46)19-24-11-12-26(49-8)16-31(24)50-9)35(43(7)52(10,47)48)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
InChIKeyGSWAVDSNYGEPDB-UHFFFAOYSA-N
XLogP8.52
TPSA115.34 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500788.39
LogP ≤ 58.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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-methylmethanesulfonamide?
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-methylmethanesulfonamide (CID 58000125) 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-methylmethanesulfonamide.
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-methylmethanesulfonamide?
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-methylmethanesulfonamide is COc1ccc(CN2C(=O)c3c(c(O[Si](C(C)C)(C(C)C)C(C)C)c4ncc(Cc5cc(Cl)c(F)cc5F)cc4c3N(C)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-methylmethanesulfonamide?
The InChIKey is GSWAVDSNYGEPDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H44ClF2N3O7SSi/c1-20(2)53(21(3)4,22(5)6)51-36-33-32(37(45)44(38(33)46)19-24-11-12-26(49-8)16-31(24)50-9)35(43(7)52(10,47)48)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-methylmethanesulfonamide?
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-methylmethanesulfonamide has a molecular weight of 788.39 g/mol, XLogP of 8.52, 13 rotatable bonds, 0 hydrogen bond donors, and 8 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-methylmethanesulfonamide is sourced from PubChem (CID 58000125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).