N-[7-[[2-[tert-butyl(dimethyl)silyl]oxy-5-chlorophenyl]methyl]-9-[(4-methoxyphenyl)methoxy]-8-oxo-6H-pyrrolo[3,4-g]quinolin-5-yl]-N-methylmethanesulfonamide;N-[7-[(5-chloro-2-hydroxyphenyl)methyl]-9-hydroxy-8-oxo-6H-pyrrolo[3,4-g]quinolin-5-yl]-N-methylmethanesulfonamide

C54H58Cl2N6O11S2Si — CID 158950020

IUPACN-[7-[[2-[tert-butyl(dimethyl)silyl]oxy-5-chlorophenyl]methyl]-9-[(4-methoxyphenyl)methoxy]-8-oxo-6H-pyrrolo[3,4-g]quinolin-5-yl]-N-methylmethanesulfonamide;N-[7-[(5-chloro-2-hydroxyphenyl)methyl]-9-hydroxy-8-oxo-6H-pyrrolo[3,4-g]quinolin-5-yl]-N-methylmethanesulfonamide
SMILESCN(c1c2c(c(O)c3ncccc13)C(=O)N(Cc1cc(Cl)ccc1O)C2)S(C)(=O)=O.COc1ccc(COc2c3c(c(N(C)S(C)(=O)=O)c4cccnc24)CN(Cc2cc(Cl)ccc2O[Si](C)(C)C(C)(C)C)C3=O)cc1
InChIInChI=1S/C34H40ClN3O6SSi.C20H18ClN3O5S/c1-34(2,3)46(7,8)44-28-16-13-24(35)18-23(28)19-38-20-27-29(33(38)39)32(43-21-22-11-14-25(42-5)15-12-22)30-26(10-9-17-36-30)31(27)37(4)45(6,40)41;1-23(30(2,28)29)18-13-4-3-7-22-17(13)19(26)16-14(18)10-24(20(16)27)9-11-8-12(21)5-6-15(11)25/h9-18H,19-21H2,1-8H3;3-8,25-26H,9-10H2,1-2H3
InChIKeyJLHOKUUGJJKLBP-UHFFFAOYSA-N
MW1130.21 g/mol
LogP10.26
Rot. Bonds14

About N-[7-[[2-[tert-butyl(dimethyl)silyl]oxy-5-chlorophenyl]methyl]-9-[(4-methoxyphenyl)methoxy]-8-oxo-6H-pyrrolo[3,4-g]quinolin-5-yl]-N-methylmethanesulfonamide;N-[7-[(5-chloro-2-hydroxyphenyl)methyl]-9-hydroxy-8-oxo-6H-pyrrolo[3,4-g]quinolin-5-yl]-N-methylmethanesulfonamide

N-[7-[[2-[tert-butyl(dimethyl)silyl]oxy-5-chlorophenyl]methyl]-9-[(4-methoxyphenyl)methoxy]-8-oxo-6H-pyrrolo[3,4-g]quinolin-5-yl]-N-methylmethanesulfonamide;N-[7-[(5-chloro-2-hydroxyphenyl)methyl]-9-hydroxy-8-oxo-6H-pyrrolo[3,4-g]quinolin-5-yl]-N-methylmethanesulfonamide (PubChem CID 158950020) has the molecular formula C54H58Cl2N6O11S2Si and a molecular weight of 1130.21 g/mol. Its IUPAC name is N-[7-[[2-[tert-butyl(dimethyl)silyl]oxy-5-chlorophenyl]methyl]-9-[(4-methoxyphenyl)methoxy]-8-oxo-6H-pyrrolo[3,4-g]quinolin-5-yl]-N-methylmethanesulfonamide;N-[7-[(5-chloro-2-hydroxyphenyl)methyl]-9-hydroxy-8-oxo-6H-pyrrolo[3,4-g]quinolin-5-yl]-N-methylmethanesulfonamide.

Molecular Properties

Compound NameN-[7-[[2-[tert-butyl(dimethyl)silyl]oxy-5-chlorophenyl]methyl]-9-[(4-methoxyphenyl)methoxy]-8-oxo-6H-pyrrolo[3,4-g]quinolin-5-yl]-N-methylmethanesulfonamide;N-[7-[(5-chloro-2-hydroxyphenyl)methyl]-9-hydroxy-8-oxo-6H-pyrrolo[3,4-g]quinolin-5-yl]-N-methylmethanesulfonamide
PubChem CID158950020
Molecular FormulaC54H58Cl2N6O11S2Si
Molecular Weight1130.21 g/mol
Exact Mass1128.28
IUPAC NameN-[7-[[2-[tert-butyl(dimethyl)silyl]oxy-5-chlorophenyl]methyl]-9-[(4-methoxyphenyl)methoxy]-8-oxo-6H-pyrrolo[3,4-g]quinolin-5-yl]-N-methylmethanesulfonamide;N-[7-[(5-chloro-2-hydroxyphenyl)methyl]-9-hydroxy-8-oxo-6H-pyrrolo[3,4-g]quinolin-5-yl]-N-methylmethanesulfonamide
SMILESCN(c1c2c(c(O)c3ncccc13)C(=O)N(Cc1cc(Cl)ccc1O)C2)S(C)(=O)=O.COc1ccc(COc2c3c(c(N(C)S(C)(=O)=O)c4cccnc24)CN(Cc2cc(Cl)ccc2O[Si](C)(C)C(C)(C)C)C3=O)cc1
InChIInChI=1S/C34H40ClN3O6SSi.C20H18ClN3O5S/c1-34(2,3)46(7,8)44-28-16-13-24(35)18-23(28)19-38-20-27-29(33(38)39)32(43-21-22-11-14-25(42-5)15-12-22)30-26(10-9-17-36-30)31(27)37(4)45(6,40)41;1-23(30(2,28)29)18-13-4-3-7-22-17(13)19(26)16-14(18)10-24(20(16)27)9-11-8-12(21)5-6-15(11)25/h9-18H,19-21H2,1-8H3;3-8,25-26H,9-10H2,1-2H3
InChIKeyJLHOKUUGJJKLBP-UHFFFAOYSA-N
XLogP10.26
TPSA209.31 Ų
H-Bond Donors2
H-Bond Acceptors13
Rotatable Bonds14
Heavy Atoms76
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001130.21
LogP ≤ 510.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Analyze N-[7-[[2-[tert-butyl(dimethyl)silyl]oxy-5-chlorophenyl]methyl]-9-[(4-methoxyphenyl)methoxy]-8-oxo-6H-pyrrolo[3,4-g]quinolin-5-yl]-N-methylmethanesulfonamide;N-[7-[(5-chloro-2-hydroxyphenyl)methyl]-9-hydroxy-8-oxo-6H-pyrrolo[3,4-g]quinolin-5-yl]-N-methylmethanesulfonamide with MolForge

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Related Compounds

N-[7-[(4-chlorophenyl)methyl]-9-[(4-methoxyphenyl)methoxy]-8-oxo-6H-pyrrolo[3,4-g]quinolin-5-yl]-N-methylmethanesulfonamide
CID 58836777
N-[7-[(2,4-difluorophenyl)methyl]-9-hydroxy-8-oxo-6H-pyrrolo[3,4-g]quinolin-5-yl]-N-methylmethanesulfonamide;N-[7-[(2,4-difluorophenyl)methyl]-9-[(4-methoxyphenyl)methoxy]-8-oxo-6H-pyrrolo[3,4-g]quinolin-5-yl]-N-methylmethanesulfonamide
CID 158896445
N-[7-[[2-[tert-butyl(dimethyl)silyl]oxy-5-chlorophenyl]methyl]-8-hydroxy-9-[(4-methoxyphenyl)methoxy]pyrrolo[3,4-g]quinolin-5-yl]-N-methylmethanesulfonamide
CID 91341667
N-[7-[(2,4-dimethoxyphenyl)methyl]-9-hydroxy-8-oxo-6H-pyrrolo[3,4-g]quinolin-5-yl]-N-methylmethanesulfonamide
CID 58836665
N-[7-[(2,6-difluorophenyl)methyl]-9-[(4-methoxyphenyl)methoxy]-8-oxo-6H-pyrrolo[3,4-g]quinolin-5-yl]-N-methylmethanesulfonamide
CID 58836733
N-[7-[(2-chloro-4-fluorophenyl)methyl]-9-hydroxy-8-oxo-6H-pyrrolo[3,4-g]quinolin-5-yl]-N-methylmethanesulfonamide
CID 58836802
N-[7-[[2-[tert-butyl(dimethyl)silyl]oxy-3-chlorophenyl]methyl]-8-hydroxy-9-[(4-methoxyphenyl)methoxy]pyrrolo[3,4-g]quinolin-5-yl]-N-methylmethanesulfonamide
CID 91547614
N-[7-[(5-chloro-2,4-difluorophenyl)methyl]-3-[(4-fluorophenyl)methyl]-9-hydroxy-8-oxo-6H-pyrrolo[3,4-g]quinolin-5-yl]-N-methylmethanesulfonamide;N-[7-[(5-chloro-2,4-difluorophenyl)methyl]-3-[(4-fluorophenyl)methyl]-9-[(4-methoxyphenyl)methoxy]-8-oxo-6H-pyrrolo[3,4-g]quinolin-5-yl]-N-methylmethanesulfonamide;N-[3-[(4-fluorophenyl)methyl]-9-[(4-methoxyphenyl)methoxy]-8-oxo-6,7-dihydropyrrolo[3,4-g]quinolin-5-yl]-N-methylmethanesulfonamide
CID 160829940
N-[7-[(3-chloro-2-fluorophenyl)methyl]-9-hydroxy-8-oxo-6H-pyrrolo[3,4-g]quinolin-5-yl]-N-methylmethanesulfonamide
CID 44592330
N-[7-[(3-chloro-2,6-difluorophenyl)methyl]-9-hydroxy-8-oxo-6H-pyrrolo[3,4-g]quinolin-5-yl]-N-methylmethanesulfonamide
CID 58836712
7-[(5-chloro-2-hydroxyphenyl)methyl]-9-hydroxy-5-(methylamino)-6H-pyrrolo[3,4-g]quinolin-8-one
CID 70947515
N-[7-[(4-fluorophenyl)methyl]-9-methylphosphanyloxy-8-oxo-6H-pyrrolo[3,4-g]quinolin-5-yl]-N-methylmethanesulfonamide
CID 71213763

Frequently Asked Questions

What is the IUPAC name of N-[7-[[2-[tert-butyl(dimethyl)silyl]oxy-5-chlorophenyl]methyl]-9-[(4-methoxyphenyl)methoxy]-8-oxo-6H-pyrrolo[3,4-g]quinolin-5-yl]-N-methylmethanesulfonamide;N-[7-[(5-chloro-2-hydroxyphenyl)methyl]-9-hydroxy-8-oxo-6H-pyrrolo[3,4-g]quinolin-5-yl]-N-methylmethanesulfonamide?
The IUPAC name of N-[7-[[2-[tert-butyl(dimethyl)silyl]oxy-5-chlorophenyl]methyl]-9-[(4-methoxyphenyl)methoxy]-8-oxo-6H-pyrrolo[3,4-g]quinolin-5-yl]-N-methylmethanesulfonamide;N-[7-[(5-chloro-2-hydroxyphenyl)methyl]-9-hydroxy-8-oxo-6H-pyrrolo[3,4-g]quinolin-5-yl]-N-methylmethanesulfonamide (CID 158950020) is N-[7-[[2-[tert-butyl(dimethyl)silyl]oxy-5-chlorophenyl]methyl]-9-[(4-methoxyphenyl)methoxy]-8-oxo-6H-pyrrolo[3,4-g]quinolin-5-yl]-N-methylmethanesulfonamide;N-[7-[(5-chloro-2-hydroxyphenyl)methyl]-9-hydroxy-8-oxo-6H-pyrrolo[3,4-g]quinolin-5-yl]-N-methylmethanesulfonamide.
What is the SMILES notation for N-[7-[[2-[tert-butyl(dimethyl)silyl]oxy-5-chlorophenyl]methyl]-9-[(4-methoxyphenyl)methoxy]-8-oxo-6H-pyrrolo[3,4-g]quinolin-5-yl]-N-methylmethanesulfonamide;N-[7-[(5-chloro-2-hydroxyphenyl)methyl]-9-hydroxy-8-oxo-6H-pyrrolo[3,4-g]quinolin-5-yl]-N-methylmethanesulfonamide?
The canonical SMILES for N-[7-[[2-[tert-butyl(dimethyl)silyl]oxy-5-chlorophenyl]methyl]-9-[(4-methoxyphenyl)methoxy]-8-oxo-6H-pyrrolo[3,4-g]quinolin-5-yl]-N-methylmethanesulfonamide;N-[7-[(5-chloro-2-hydroxyphenyl)methyl]-9-hydroxy-8-oxo-6H-pyrrolo[3,4-g]quinolin-5-yl]-N-methylmethanesulfonamide is CN(c1c2c(c(O)c3ncccc13)C(=O)N(Cc1cc(Cl)ccc1O)C2)S(C)(=O)=O.COc1ccc(COc2c3c(c(N(C)S(C)(=O)=O)c4cccnc24)CN(Cc2cc(Cl)ccc2O[Si](C)(C)C(C)(C)C)C3=O)cc1.
What is the InChIKey of N-[7-[[2-[tert-butyl(dimethyl)silyl]oxy-5-chlorophenyl]methyl]-9-[(4-methoxyphenyl)methoxy]-8-oxo-6H-pyrrolo[3,4-g]quinolin-5-yl]-N-methylmethanesulfonamide;N-[7-[(5-chloro-2-hydroxyphenyl)methyl]-9-hydroxy-8-oxo-6H-pyrrolo[3,4-g]quinolin-5-yl]-N-methylmethanesulfonamide?
The InChIKey is JLHOKUUGJJKLBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H40ClN3O6SSi.C20H18ClN3O5S/c1-34(2,3)46(7,8)44-28-16-13-24(35)18-23(28)19-38-20-27-29(33(38)39)32(43-21-22-11-14-25(42-5)15-12-22)30-26(10-9-17-36-30)31(27)37(4)45(6,40)41;1-23(30(2,28)29)18-13-4-3-7-22-17(13)19(26)16-14(18)10-24(20(16)27)9-11-8-12(21)5-6-15(11)25/h9-18H,19-21H2,1-8H3;3-8,25-26H,9-10H2,1-2H3.
What are the key properties of N-[7-[[2-[tert-butyl(dimethyl)silyl]oxy-5-chlorophenyl]methyl]-9-[(4-methoxyphenyl)methoxy]-8-oxo-6H-pyrrolo[3,4-g]quinolin-5-yl]-N-methylmethanesulfonamide;N-[7-[(5-chloro-2-hydroxyphenyl)methyl]-9-hydroxy-8-oxo-6H-pyrrolo[3,4-g]quinolin-5-yl]-N-methylmethanesulfonamide?
N-[7-[[2-[tert-butyl(dimethyl)silyl]oxy-5-chlorophenyl]methyl]-9-[(4-methoxyphenyl)methoxy]-8-oxo-6H-pyrrolo[3,4-g]quinolin-5-yl]-N-methylmethanesulfonamide;N-[7-[(5-chloro-2-hydroxyphenyl)methyl]-9-hydroxy-8-oxo-6H-pyrrolo[3,4-g]quinolin-5-yl]-N-methylmethanesulfonamide has a molecular weight of 1130.21 g/mol, XLogP of 10.26, 14 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for N-[7-[[2-[tert-butyl(dimethyl)silyl]oxy-5-chlorophenyl]methyl]-9-[(4-methoxyphenyl)methoxy]-8-oxo-6H-pyrrolo[3,4-g]quinolin-5-yl]-N-methylmethanesulfonamide;N-[7-[(5-chloro-2-hydroxyphenyl)methyl]-9-hydroxy-8-oxo-6H-pyrrolo[3,4-g]quinolin-5-yl]-N-methylmethanesulfonamide is sourced from PubChem (CID 158950020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).