1-phenyl-N-[[5-(3,4,5-trimethoxyphenyl)-3-pyridinyl]methyl]-N-[1-[[2-(3,4,5-trimethoxyphenyl)-4-pyridinyl]methyl]piperidin-4-yl]methanesulfonamide

C42H48N4O8S — CID 11679383

IUPAC1-phenyl-N-[[5-(3,4,5-trimethoxyphenyl)-3-pyridinyl]methyl]-N-[1-[[2-(3,4,5-trimethoxyphenyl)-4-pyridinyl]methyl]piperidin-4-yl]methanesulfonamide
SMILESCOc1cc(-c2cncc(CN(C3CCN(Cc4ccnc(-c5cc(OC)c(OC)c(OC)c5)c4)CC3)S(=O)(=O)Cc3ccccc3)c2)cc(OC)c1OC
InChIInChI=1S/C42H48N4O8S/c1-49-37-20-32(21-38(50-2)41(37)53-5)34-18-31(24-43-25-34)27-46(55(47,48)28-29-10-8-7-9-11-29)35-13-16-45(17-14-35)26-30-12-15-44-36(19-30)33-22-39(51-3)42(54-6)40(23-33)52-4/h7-12,15,18-25,35H,13-14,16-17,26-28H2,1-6H3
InChIKeyGKZFXKMOJSFNRO-UHFFFAOYSA-N
MW768.93 g/mol
LogP6.86
Rot. Bonds16

About 1-phenyl-N-[[5-(3,4,5-trimethoxyphenyl)-3-pyridinyl]methyl]-N-[1-[[2-(3,4,5-trimethoxyphenyl)-4-pyridinyl]methyl]piperidin-4-yl]methanesulfonamide

1-phenyl-N-[[5-(3,4,5-trimethoxyphenyl)-3-pyridinyl]methyl]-N-[1-[[2-(3,4,5-trimethoxyphenyl)-4-pyridinyl]methyl]piperidin-4-yl]methanesulfonamide (PubChem CID 11679383) has the molecular formula C42H48N4O8S and a molecular weight of 768.93 g/mol. Its IUPAC name is 1-phenyl-N-[[5-(3,4,5-trimethoxyphenyl)-3-pyridinyl]methyl]-N-[1-[[2-(3,4,5-trimethoxyphenyl)-4-pyridinyl]methyl]piperidin-4-yl]methanesulfonamide.

Molecular Properties

Compound Name1-phenyl-N-[[5-(3,4,5-trimethoxyphenyl)-3-pyridinyl]methyl]-N-[1-[[2-(3,4,5-trimethoxyphenyl)-4-pyridinyl]methyl]piperidin-4-yl]methanesulfonamide
PubChem CID11679383
Molecular FormulaC42H48N4O8S
Molecular Weight768.93 g/mol
Exact Mass768.32
IUPAC Name1-phenyl-N-[[5-(3,4,5-trimethoxyphenyl)-3-pyridinyl]methyl]-N-[1-[[2-(3,4,5-trimethoxyphenyl)-4-pyridinyl]methyl]piperidin-4-yl]methanesulfonamide
SMILESCOc1cc(-c2cncc(CN(C3CCN(Cc4ccnc(-c5cc(OC)c(OC)c(OC)c5)c4)CC3)S(=O)(=O)Cc3ccccc3)c2)cc(OC)c1OC
InChIInChI=1S/C42H48N4O8S/c1-49-37-20-32(21-38(50-2)41(37)53-5)34-18-31(24-43-25-34)27-46(55(47,48)28-29-10-8-7-9-11-29)35-13-16-45(17-14-35)26-30-12-15-44-36(19-30)33-22-39(51-3)42(54-6)40(23-33)52-4/h7-12,15,18-25,35H,13-14,16-17,26-28H2,1-6H3
InChIKeyGKZFXKMOJSFNRO-UHFFFAOYSA-N
XLogP6.86
TPSA121.78 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds16
Heavy Atoms55
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500768.93
LogP ≤ 56.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

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Frequently Asked Questions

What is the IUPAC name of 1-phenyl-N-[[5-(3,4,5-trimethoxyphenyl)-3-pyridinyl]methyl]-N-[1-[[2-(3,4,5-trimethoxyphenyl)-4-pyridinyl]methyl]piperidin-4-yl]methanesulfonamide?
The IUPAC name of 1-phenyl-N-[[5-(3,4,5-trimethoxyphenyl)-3-pyridinyl]methyl]-N-[1-[[2-(3,4,5-trimethoxyphenyl)-4-pyridinyl]methyl]piperidin-4-yl]methanesulfonamide (CID 11679383) is 1-phenyl-N-[[5-(3,4,5-trimethoxyphenyl)-3-pyridinyl]methyl]-N-[1-[[2-(3,4,5-trimethoxyphenyl)-4-pyridinyl]methyl]piperidin-4-yl]methanesulfonamide.
What is the SMILES notation for 1-phenyl-N-[[5-(3,4,5-trimethoxyphenyl)-3-pyridinyl]methyl]-N-[1-[[2-(3,4,5-trimethoxyphenyl)-4-pyridinyl]methyl]piperidin-4-yl]methanesulfonamide?
The canonical SMILES for 1-phenyl-N-[[5-(3,4,5-trimethoxyphenyl)-3-pyridinyl]methyl]-N-[1-[[2-(3,4,5-trimethoxyphenyl)-4-pyridinyl]methyl]piperidin-4-yl]methanesulfonamide is COc1cc(-c2cncc(CN(C3CCN(Cc4ccnc(-c5cc(OC)c(OC)c(OC)c5)c4)CC3)S(=O)(=O)Cc3ccccc3)c2)cc(OC)c1OC.
What is the InChIKey of 1-phenyl-N-[[5-(3,4,5-trimethoxyphenyl)-3-pyridinyl]methyl]-N-[1-[[2-(3,4,5-trimethoxyphenyl)-4-pyridinyl]methyl]piperidin-4-yl]methanesulfonamide?
The InChIKey is GKZFXKMOJSFNRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H48N4O8S/c1-49-37-20-32(21-38(50-2)41(37)53-5)34-18-31(24-43-25-34)27-46(55(47,48)28-29-10-8-7-9-11-29)35-13-16-45(17-14-35)26-30-12-15-44-36(19-30)33-22-39(51-3)42(54-6)40(23-33)52-4/h7-12,15,18-25,35H,13-14,16-17,26-28H2,1-6H3.
What are the key properties of 1-phenyl-N-[[5-(3,4,5-trimethoxyphenyl)-3-pyridinyl]methyl]-N-[1-[[2-(3,4,5-trimethoxyphenyl)-4-pyridinyl]methyl]piperidin-4-yl]methanesulfonamide?
1-phenyl-N-[[5-(3,4,5-trimethoxyphenyl)-3-pyridinyl]methyl]-N-[1-[[2-(3,4,5-trimethoxyphenyl)-4-pyridinyl]methyl]piperidin-4-yl]methanesulfonamide has a molecular weight of 768.93 g/mol, XLogP of 6.86, 16 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 1-phenyl-N-[[5-(3,4,5-trimethoxyphenyl)-3-pyridinyl]methyl]-N-[1-[[2-(3,4,5-trimethoxyphenyl)-4-pyridinyl]methyl]piperidin-4-yl]methanesulfonamide is sourced from PubChem (CID 11679383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).