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;3-[(5-chloro-2,4-difluorophenyl)methyl]-7-[(2,4-dimethoxyphenyl)methyl]-6,8-dihydroxy-5-iminopyrrolo[3,4-g]quinolin-9-one

C63H60Cl2F4N6O10Si — CID 158286383

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;3-[(5-chloro-2,4-difluorophenyl)methyl]-7-[(2,4-dimethoxyphenyl)methyl]-6,8-dihydroxy-5-iminopyrrolo[3,4-g]quinolin-9-one
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.[H]/N=C1\c2cc(Cc3cc(Cl)c(F)cc3F)cnc2C(=O)c2c1c(O)n(Cc1ccc(OC)cc1OC)c2O
InChIInChI=1S/C36H40ClF2N3O5Si.C27H20ClF2N3O5/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;1-37-15-4-3-13(20(8-15)38-2)11-33-26(35)21-22(27(33)36)25(34)24-16(23(21)31)6-12(10-32-24)5-14-7-17(28)19(30)9-18(14)29/h9-10,12-16,18-20H,11,17,40H2,1-8H3;3-4,6-10,31,35-36H,5,11H2,1-2H3/b;31-23+
InChIKeyGKIYOWDVALKIMM-FLBNQVJGSA-N
MW1236.19 g/mol
LogP13.55
Rot. Bonds17

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;3-[(5-chloro-2,4-difluorophenyl)methyl]-7-[(2,4-dimethoxyphenyl)methyl]-6,8-dihydroxy-5-iminopyrrolo[3,4-g]quinolin-9-one

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;3-[(5-chloro-2,4-difluorophenyl)methyl]-7-[(2,4-dimethoxyphenyl)methyl]-6,8-dihydroxy-5-iminopyrrolo[3,4-g]quinolin-9-one (PubChem CID 158286383) has the molecular formula C63H60Cl2F4N6O10Si and a molecular weight of 1236.19 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;3-[(5-chloro-2,4-difluorophenyl)methyl]-7-[(2,4-dimethoxyphenyl)methyl]-6,8-dihydroxy-5-iminopyrrolo[3,4-g]quinolin-9-one.

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;3-[(5-chloro-2,4-difluorophenyl)methyl]-7-[(2,4-dimethoxyphenyl)methyl]-6,8-dihydroxy-5-iminopyrrolo[3,4-g]quinolin-9-one
PubChem CID158286383
Molecular FormulaC63H60Cl2F4N6O10Si
Molecular Weight1236.19 g/mol
Exact Mass1234.35
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;3-[(5-chloro-2,4-difluorophenyl)methyl]-7-[(2,4-dimethoxyphenyl)methyl]-6,8-dihydroxy-5-iminopyrrolo[3,4-g]quinolin-9-one
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.[H]/N=C1\c2cc(Cc3cc(Cl)c(F)cc3F)cnc2C(=O)c2c1c(O)n(Cc1ccc(OC)cc1OC)c2O
InChIInChI=1S/C36H40ClF2N3O5Si.C27H20ClF2N3O5/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;1-37-15-4-3-13(20(8-15)38-2)11-33-26(35)21-22(27(33)36)25(34)24-16(23(21)31)6-12(10-32-24)5-14-7-17(28)19(30)9-18(14)29/h9-10,12-16,18-20H,11,17,40H2,1-8H3;3-4,6-10,31,35-36H,5,11H2,1-2H3/b;31-23+
InChIKeyGKIYOWDVALKIMM-FLBNQVJGSA-N
XLogP13.55
TPSA221.64 Ų
H-Bond Donors4
H-Bond Acceptors15
Rotatable Bonds17
Heavy Atoms86
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001236.19
LogP ≤ 513.55
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'imine_1', '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;3-[(5-chloro-2,4-difluorophenyl)methyl]-7-[(2,4-dimethoxyphenyl)methyl]-6,8-dihydroxy-5-iminopyrrolo[3,4-g]quinolin-9-one?
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;3-[(5-chloro-2,4-difluorophenyl)methyl]-7-[(2,4-dimethoxyphenyl)methyl]-6,8-dihydroxy-5-iminopyrrolo[3,4-g]quinolin-9-one (CID 158286383) 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;3-[(5-chloro-2,4-difluorophenyl)methyl]-7-[(2,4-dimethoxyphenyl)methyl]-6,8-dihydroxy-5-iminopyrrolo[3,4-g]quinolin-9-one.
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;3-[(5-chloro-2,4-difluorophenyl)methyl]-7-[(2,4-dimethoxyphenyl)methyl]-6,8-dihydroxy-5-iminopyrrolo[3,4-g]quinolin-9-one?
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;3-[(5-chloro-2,4-difluorophenyl)methyl]-7-[(2,4-dimethoxyphenyl)methyl]-6,8-dihydroxy-5-iminopyrrolo[3,4-g]quinolin-9-one 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.[H]/N=C1\c2cc(Cc3cc(Cl)c(F)cc3F)cnc2C(=O)c2c1c(O)n(Cc1ccc(OC)cc1OC)c2O.
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;3-[(5-chloro-2,4-difluorophenyl)methyl]-7-[(2,4-dimethoxyphenyl)methyl]-6,8-dihydroxy-5-iminopyrrolo[3,4-g]quinolin-9-one?
The InChIKey is GKIYOWDVALKIMM-FLBNQVJGSA-N. The full InChI is InChI=1S/C36H40ClF2N3O5Si.C27H20ClF2N3O5/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;1-37-15-4-3-13(20(8-15)38-2)11-33-26(35)21-22(27(33)36)25(34)24-16(23(21)31)6-12(10-32-24)5-14-7-17(28)19(30)9-18(14)29/h9-10,12-16,18-20H,11,17,40H2,1-8H3;3-4,6-10,31,35-36H,5,11H2,1-2H3/b;31-23+.
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;3-[(5-chloro-2,4-difluorophenyl)methyl]-7-[(2,4-dimethoxyphenyl)methyl]-6,8-dihydroxy-5-iminopyrrolo[3,4-g]quinolin-9-one?
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;3-[(5-chloro-2,4-difluorophenyl)methyl]-7-[(2,4-dimethoxyphenyl)methyl]-6,8-dihydroxy-5-iminopyrrolo[3,4-g]quinolin-9-one has a molecular weight of 1236.19 g/mol, XLogP of 13.55, 17 rotatable bonds, 4 hydrogen bond donors, and 15 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;3-[(5-chloro-2,4-difluorophenyl)methyl]-7-[(2,4-dimethoxyphenyl)methyl]-6,8-dihydroxy-5-iminopyrrolo[3,4-g]quinolin-9-one is sourced from PubChem (CID 158286383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).