6-methoxycarbonyl-3-methyl-1-[5-[methylsulfonylmethyl(sulfino)amino]-2-phenoxyphenyl]-4-oxo-2-(2-trimethylsilylethoxymethyl)-5H-pyrrolo[3,4-c]pyridine

C30H37N3O9S2Si — CID 90386943

IUPAC6-methoxycarbonyl-3-methyl-1-[5-[methylsulfonylmethyl(sulfino)amino]-2-phenoxyphenyl]-4-oxo-2-(2-trimethylsilylethoxymethyl)-5H-pyrrolo[3,4-c]pyridine
SMILESCOC(=O)c1cc2c(-c3cc(N(CS(C)(=O)=O)S(=O)O)ccc3Oc3ccccc3)n(COCC[Si](C)(C)C)c(C)c2c(=O)[nH]1
InChIInChI=1S/C30H37N3O9S2Si/c1-20-27-24(17-25(30(35)40-2)31-29(27)34)28(32(20)18-41-14-15-45(4,5)6)23-16-21(33(43(36)37)19-44(3,38)39)12-13-26(23)42-22-10-8-7-9-11-22/h7-13,16-17H,14-15,18-19H2,1-6H3,(H,31,34)(H,36,37)
InChIKeyRKPQIURWMQRQDU-UHFFFAOYSA-N
MW675.86 g/mol
LogP5.14
Rot. Bonds13

About 6-methoxycarbonyl-3-methyl-1-[5-[methylsulfonylmethyl(sulfino)amino]-2-phenoxyphenyl]-4-oxo-2-(2-trimethylsilylethoxymethyl)-5H-pyrrolo[3,4-c]pyridine

6-methoxycarbonyl-3-methyl-1-[5-[methylsulfonylmethyl(sulfino)amino]-2-phenoxyphenyl]-4-oxo-2-(2-trimethylsilylethoxymethyl)-5H-pyrrolo[3,4-c]pyridine (PubChem CID 90386943) has the molecular formula C30H37N3O9S2Si and a molecular weight of 675.86 g/mol. Its IUPAC name is 6-methoxycarbonyl-3-methyl-1-[5-[methylsulfonylmethyl(sulfino)amino]-2-phenoxyphenyl]-4-oxo-2-(2-trimethylsilylethoxymethyl)-5H-pyrrolo[3,4-c]pyridine.

Molecular Properties

Compound Name6-methoxycarbonyl-3-methyl-1-[5-[methylsulfonylmethyl(sulfino)amino]-2-phenoxyphenyl]-4-oxo-2-(2-trimethylsilylethoxymethyl)-5H-pyrrolo[3,4-c]pyridine
PubChem CID90386943
Molecular FormulaC30H37N3O9S2Si
Molecular Weight675.86 g/mol
Exact Mass675.17
IUPAC Name6-methoxycarbonyl-3-methyl-1-[5-[methylsulfonylmethyl(sulfino)amino]-2-phenoxyphenyl]-4-oxo-2-(2-trimethylsilylethoxymethyl)-5H-pyrrolo[3,4-c]pyridine
SMILESCOC(=O)c1cc2c(-c3cc(N(CS(C)(=O)=O)S(=O)O)ccc3Oc3ccccc3)n(COCC[Si](C)(C)C)c(C)c2c(=O)[nH]1
InChIInChI=1S/C30H37N3O9S2Si/c1-20-27-24(17-25(30(35)40-2)31-29(27)34)28(32(20)18-41-14-15-45(4,5)6)23-16-21(33(43(36)37)19-44(3,38)39)12-13-26(23)42-22-10-8-7-9-11-22/h7-13,16-17H,14-15,18-19H2,1-6H3,(H,31,34)(H,36,37)
InChIKeyRKPQIURWMQRQDU-UHFFFAOYSA-N
XLogP5.14
TPSA157.23 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500675.86
LogP ≤ 55.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'sulfinic_acid', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-methoxycarbonyl-3-methyl-1-[5-[methylsulfonylmethyl(sulfino)amino]-2-phenoxyphenyl]-4-oxo-2-(2-trimethylsilylethoxymethyl)-5H-pyrrolo[3,4-c]pyridine?
The IUPAC name of 6-methoxycarbonyl-3-methyl-1-[5-[methylsulfonylmethyl(sulfino)amino]-2-phenoxyphenyl]-4-oxo-2-(2-trimethylsilylethoxymethyl)-5H-pyrrolo[3,4-c]pyridine (CID 90386943) is 6-methoxycarbonyl-3-methyl-1-[5-[methylsulfonylmethyl(sulfino)amino]-2-phenoxyphenyl]-4-oxo-2-(2-trimethylsilylethoxymethyl)-5H-pyrrolo[3,4-c]pyridine.
What is the SMILES notation for 6-methoxycarbonyl-3-methyl-1-[5-[methylsulfonylmethyl(sulfino)amino]-2-phenoxyphenyl]-4-oxo-2-(2-trimethylsilylethoxymethyl)-5H-pyrrolo[3,4-c]pyridine?
The canonical SMILES for 6-methoxycarbonyl-3-methyl-1-[5-[methylsulfonylmethyl(sulfino)amino]-2-phenoxyphenyl]-4-oxo-2-(2-trimethylsilylethoxymethyl)-5H-pyrrolo[3,4-c]pyridine is COC(=O)c1cc2c(-c3cc(N(CS(C)(=O)=O)S(=O)O)ccc3Oc3ccccc3)n(COCC[Si](C)(C)C)c(C)c2c(=O)[nH]1.
What is the InChIKey of 6-methoxycarbonyl-3-methyl-1-[5-[methylsulfonylmethyl(sulfino)amino]-2-phenoxyphenyl]-4-oxo-2-(2-trimethylsilylethoxymethyl)-5H-pyrrolo[3,4-c]pyridine?
The InChIKey is RKPQIURWMQRQDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H37N3O9S2Si/c1-20-27-24(17-25(30(35)40-2)31-29(27)34)28(32(20)18-41-14-15-45(4,5)6)23-16-21(33(43(36)37)19-44(3,38)39)12-13-26(23)42-22-10-8-7-9-11-22/h7-13,16-17H,14-15,18-19H2,1-6H3,(H,31,34)(H,36,37).
What are the key properties of 6-methoxycarbonyl-3-methyl-1-[5-[methylsulfonylmethyl(sulfino)amino]-2-phenoxyphenyl]-4-oxo-2-(2-trimethylsilylethoxymethyl)-5H-pyrrolo[3,4-c]pyridine?
6-methoxycarbonyl-3-methyl-1-[5-[methylsulfonylmethyl(sulfino)amino]-2-phenoxyphenyl]-4-oxo-2-(2-trimethylsilylethoxymethyl)-5H-pyrrolo[3,4-c]pyridine has a molecular weight of 675.86 g/mol, XLogP of 5.14, 13 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methoxycarbonyl-3-methyl-1-[5-[methylsulfonylmethyl(sulfino)amino]-2-phenoxyphenyl]-4-oxo-2-(2-trimethylsilylethoxymethyl)-5H-pyrrolo[3,4-c]pyridine is sourced from PubChem (CID 90386943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).