[4-[5-[2-[[6-(3,5-dimethoxy-4-methylsulfonyloxyphenyl)-3-pyridinyl]-methylamino]ethyl-methylamino]-2-pyridinyl]-2,6-dimethoxyphenyl] methanesulfonate

C32H38N4O10S2 — CID 22933206

IUPAC[4-[5-[2-[[6-(3,5-dimethoxy-4-methylsulfonyloxyphenyl)-3-pyridinyl]-methylamino]ethyl-methylamino]-2-pyridinyl]-2,6-dimethoxyphenyl] methanesulfonate
SMILESCOc1cc(-c2ccc(N(C)CCN(C)c3ccc(-c4cc(OC)c(OS(C)(=O)=O)c(OC)c4)nc3)cn2)cc(OC)c1OS(C)(=O)=O
InChIInChI=1S/C32H38N4O10S2/c1-35(23-9-11-25(33-19-23)21-15-27(41-3)31(28(16-21)42-4)45-47(7,37)38)13-14-36(2)24-10-12-26(34-20-24)22-17-29(43-5)32(30(18-22)44-6)46-48(8,39)40/h9-12,15-20H,13-14H2,1-8H3
InChIKeyYINUUAIXWFPGRI-UHFFFAOYSA-N
MW702.81 g/mol
LogP4.09
Rot. Bonds15

About [4-[5-[2-[[6-(3,5-dimethoxy-4-methylsulfonyloxyphenyl)-3-pyridinyl]-methylamino]ethyl-methylamino]-2-pyridinyl]-2,6-dimethoxyphenyl] methanesulfonate

[4-[5-[2-[[6-(3,5-dimethoxy-4-methylsulfonyloxyphenyl)-3-pyridinyl]-methylamino]ethyl-methylamino]-2-pyridinyl]-2,6-dimethoxyphenyl] methanesulfonate (PubChem CID 22933206) has the molecular formula C32H38N4O10S2 and a molecular weight of 702.81 g/mol. Its IUPAC name is [4-[5-[2-[[6-(3,5-dimethoxy-4-methylsulfonyloxyphenyl)-3-pyridinyl]-methylamino]ethyl-methylamino]-2-pyridinyl]-2,6-dimethoxyphenyl] methanesulfonate.

Molecular Properties

Compound Name[4-[5-[2-[[6-(3,5-dimethoxy-4-methylsulfonyloxyphenyl)-3-pyridinyl]-methylamino]ethyl-methylamino]-2-pyridinyl]-2,6-dimethoxyphenyl] methanesulfonate
PubChem CID22933206
Molecular FormulaC32H38N4O10S2
Molecular Weight702.81 g/mol
Exact Mass702.20
IUPAC Name[4-[5-[2-[[6-(3,5-dimethoxy-4-methylsulfonyloxyphenyl)-3-pyridinyl]-methylamino]ethyl-methylamino]-2-pyridinyl]-2,6-dimethoxyphenyl] methanesulfonate
SMILESCOc1cc(-c2ccc(N(C)CCN(C)c3ccc(-c4cc(OC)c(OS(C)(=O)=O)c(OC)c4)nc3)cn2)cc(OC)c1OS(C)(=O)=O
InChIInChI=1S/C32H38N4O10S2/c1-35(23-9-11-25(33-19-23)21-15-27(41-3)31(28(16-21)42-4)45-47(7,37)38)13-14-36(2)24-10-12-26(34-20-24)22-17-29(43-5)32(30(18-22)44-6)46-48(8,39)40/h9-12,15-20H,13-14H2,1-8H3
InChIKeyYINUUAIXWFPGRI-UHFFFAOYSA-N
XLogP4.09
TPSA155.92 Ų
H-Bond Donors
H-Bond Acceptors14
Rotatable Bonds15
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500702.81
LogP ≤ 54.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [4-[5-[2-[[6-(3,5-dimethoxy-4-methylsulfonyloxyphenyl)-3-pyridinyl]-methylamino]ethyl-methylamino]-2-pyridinyl]-2,6-dimethoxyphenyl] methanesulfonate?
The IUPAC name of [4-[5-[2-[[6-(3,5-dimethoxy-4-methylsulfonyloxyphenyl)-3-pyridinyl]-methylamino]ethyl-methylamino]-2-pyridinyl]-2,6-dimethoxyphenyl] methanesulfonate (CID 22933206) is [4-[5-[2-[[6-(3,5-dimethoxy-4-methylsulfonyloxyphenyl)-3-pyridinyl]-methylamino]ethyl-methylamino]-2-pyridinyl]-2,6-dimethoxyphenyl] methanesulfonate.
What is the SMILES notation for [4-[5-[2-[[6-(3,5-dimethoxy-4-methylsulfonyloxyphenyl)-3-pyridinyl]-methylamino]ethyl-methylamino]-2-pyridinyl]-2,6-dimethoxyphenyl] methanesulfonate?
The canonical SMILES for [4-[5-[2-[[6-(3,5-dimethoxy-4-methylsulfonyloxyphenyl)-3-pyridinyl]-methylamino]ethyl-methylamino]-2-pyridinyl]-2,6-dimethoxyphenyl] methanesulfonate is COc1cc(-c2ccc(N(C)CCN(C)c3ccc(-c4cc(OC)c(OS(C)(=O)=O)c(OC)c4)nc3)cn2)cc(OC)c1OS(C)(=O)=O.
What is the InChIKey of [4-[5-[2-[[6-(3,5-dimethoxy-4-methylsulfonyloxyphenyl)-3-pyridinyl]-methylamino]ethyl-methylamino]-2-pyridinyl]-2,6-dimethoxyphenyl] methanesulfonate?
The InChIKey is YINUUAIXWFPGRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H38N4O10S2/c1-35(23-9-11-25(33-19-23)21-15-27(41-3)31(28(16-21)42-4)45-47(7,37)38)13-14-36(2)24-10-12-26(34-20-24)22-17-29(43-5)32(30(18-22)44-6)46-48(8,39)40/h9-12,15-20H,13-14H2,1-8H3.
What are the key properties of [4-[5-[2-[[6-(3,5-dimethoxy-4-methylsulfonyloxyphenyl)-3-pyridinyl]-methylamino]ethyl-methylamino]-2-pyridinyl]-2,6-dimethoxyphenyl] methanesulfonate?
[4-[5-[2-[[6-(3,5-dimethoxy-4-methylsulfonyloxyphenyl)-3-pyridinyl]-methylamino]ethyl-methylamino]-2-pyridinyl]-2,6-dimethoxyphenyl] methanesulfonate has a molecular weight of 702.81 g/mol, XLogP of 4.09, 15 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[5-[2-[[6-(3,5-dimethoxy-4-methylsulfonyloxyphenyl)-3-pyridinyl]-methylamino]ethyl-methylamino]-2-pyridinyl]-2,6-dimethoxyphenyl] methanesulfonate is sourced from PubChem (CID 22933206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).