5-amino-3-[(5-chloro-2,4-difluorophenyl)methyl]-7-[(2,4-dimethoxyphenyl)methyl]-9-tri(propan-2-yl)silyloxypyrrolo[3,4-g]quinoline-6,8-dione

C36H40ClF2N3O5Si — CID 58000012

IUPAC5-amino-3-[(5-chloro-2,4-difluorophenyl)methyl]-7-[(2,4-dimethoxyphenyl)methyl]-9-tri(propan-2-yl)silyloxypyrrolo[3,4-g]quinoline-6,8-dione
SMILESCOc1ccc(CN2C(=O)c3c(c(O[Si](C(C)C)(C(C)C)C(C)C)c4ncc(Cc5cc(Cl)c(F)cc5F)cc4c3N)C2=O)c(OC)c1
InChIInChI=1S/C36H40ClF2N3O5Si/c1-18(2)48(19(3)4,20(5)6)47-34-31-30(35(43)42(36(31)44)17-22-9-10-24(45-7)14-29(22)46-8)32(40)25-12-21(16-41-33(25)34)11-23-13-26(37)28(39)15-27(23)38/h9-10,12-16,18-20H,11,17,40H2,1-8H3
InChIKeyLHQMPDYZAFFXHB-UHFFFAOYSA-N
MW696.27 g/mol
LogP8.71
Rot. Bonds11

About 5-amino-3-[(5-chloro-2,4-difluorophenyl)methyl]-7-[(2,4-dimethoxyphenyl)methyl]-9-tri(propan-2-yl)silyloxypyrrolo[3,4-g]quinoline-6,8-dione

5-amino-3-[(5-chloro-2,4-difluorophenyl)methyl]-7-[(2,4-dimethoxyphenyl)methyl]-9-tri(propan-2-yl)silyloxypyrrolo[3,4-g]quinoline-6,8-dione (PubChem CID 58000012) has the molecular formula C36H40ClF2N3O5Si and a molecular weight of 696.27 g/mol. Its IUPAC name is 5-amino-3-[(5-chloro-2,4-difluorophenyl)methyl]-7-[(2,4-dimethoxyphenyl)methyl]-9-tri(propan-2-yl)silyloxypyrrolo[3,4-g]quinoline-6,8-dione.

Molecular Properties

Compound Name5-amino-3-[(5-chloro-2,4-difluorophenyl)methyl]-7-[(2,4-dimethoxyphenyl)methyl]-9-tri(propan-2-yl)silyloxypyrrolo[3,4-g]quinoline-6,8-dione
PubChem CID58000012
Molecular FormulaC36H40ClF2N3O5Si
Molecular Weight696.27 g/mol
Exact Mass695.24
IUPAC Name5-amino-3-[(5-chloro-2,4-difluorophenyl)methyl]-7-[(2,4-dimethoxyphenyl)methyl]-9-tri(propan-2-yl)silyloxypyrrolo[3,4-g]quinoline-6,8-dione
SMILESCOc1ccc(CN2C(=O)c3c(c(O[Si](C(C)C)(C(C)C)C(C)C)c4ncc(Cc5cc(Cl)c(F)cc5F)cc4c3N)C2=O)c(OC)c1
InChIInChI=1S/C36H40ClF2N3O5Si/c1-18(2)48(19(3)4,20(5)6)47-34-31-30(35(43)42(36(31)44)17-22-9-10-24(45-7)14-29(22)46-8)32(40)25-12-21(16-41-33(25)34)11-23-13-26(37)28(39)15-27(23)38/h9-10,12-16,18-20H,11,17,40H2,1-8H3
InChIKeyLHQMPDYZAFFXHB-UHFFFAOYSA-N
XLogP8.71
TPSA103.98 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500696.27
LogP ≤ 58.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'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 5-amino-3-[(5-chloro-2,4-difluorophenyl)methyl]-7-[(2,4-dimethoxyphenyl)methyl]-9-tri(propan-2-yl)silyloxypyrrolo[3,4-g]quinoline-6,8-dione?
The IUPAC name of 5-amino-3-[(5-chloro-2,4-difluorophenyl)methyl]-7-[(2,4-dimethoxyphenyl)methyl]-9-tri(propan-2-yl)silyloxypyrrolo[3,4-g]quinoline-6,8-dione (CID 58000012) is 5-amino-3-[(5-chloro-2,4-difluorophenyl)methyl]-7-[(2,4-dimethoxyphenyl)methyl]-9-tri(propan-2-yl)silyloxypyrrolo[3,4-g]quinoline-6,8-dione.
What is the SMILES notation for 5-amino-3-[(5-chloro-2,4-difluorophenyl)methyl]-7-[(2,4-dimethoxyphenyl)methyl]-9-tri(propan-2-yl)silyloxypyrrolo[3,4-g]quinoline-6,8-dione?
The canonical SMILES for 5-amino-3-[(5-chloro-2,4-difluorophenyl)methyl]-7-[(2,4-dimethoxyphenyl)methyl]-9-tri(propan-2-yl)silyloxypyrrolo[3,4-g]quinoline-6,8-dione is COc1ccc(CN2C(=O)c3c(c(O[Si](C(C)C)(C(C)C)C(C)C)c4ncc(Cc5cc(Cl)c(F)cc5F)cc4c3N)C2=O)c(OC)c1.
What is the InChIKey of 5-amino-3-[(5-chloro-2,4-difluorophenyl)methyl]-7-[(2,4-dimethoxyphenyl)methyl]-9-tri(propan-2-yl)silyloxypyrrolo[3,4-g]quinoline-6,8-dione?
The InChIKey is LHQMPDYZAFFXHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H40ClF2N3O5Si/c1-18(2)48(19(3)4,20(5)6)47-34-31-30(35(43)42(36(31)44)17-22-9-10-24(45-7)14-29(22)46-8)32(40)25-12-21(16-41-33(25)34)11-23-13-26(37)28(39)15-27(23)38/h9-10,12-16,18-20H,11,17,40H2,1-8H3.
What are the key properties of 5-amino-3-[(5-chloro-2,4-difluorophenyl)methyl]-7-[(2,4-dimethoxyphenyl)methyl]-9-tri(propan-2-yl)silyloxypyrrolo[3,4-g]quinoline-6,8-dione?
5-amino-3-[(5-chloro-2,4-difluorophenyl)methyl]-7-[(2,4-dimethoxyphenyl)methyl]-9-tri(propan-2-yl)silyloxypyrrolo[3,4-g]quinoline-6,8-dione has a molecular weight of 696.27 g/mol, XLogP of 8.71, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-3-[(5-chloro-2,4-difluorophenyl)methyl]-7-[(2,4-dimethoxyphenyl)methyl]-9-tri(propan-2-yl)silyloxypyrrolo[3,4-g]quinoline-6,8-dione is sourced from PubChem (CID 58000012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).