ethyl 6-[4-(benzylsulfonylcarbamoyl)piperidin-1-yl]-5-cyano-2-[(3,4-dimethoxyphenyl)methoxymethyl]pyridine-3-carboxylate

C32H36N4O8S — CID 68597206

About ethyl 6-[4-(benzylsulfonylcarbamoyl)piperidin-1-yl]-5-cyano-2-[(3,4-dimethoxyphenyl)methoxymethyl]pyridine-3-carboxylate

ethyl 6-[4-(benzylsulfonylcarbamoyl)piperidin-1-yl]-5-cyano-2-[(3,4-dimethoxyphenyl)methoxymethyl]pyridine-3-carboxylate (PubChem CID 68597206) has the molecular formula C32H36N4O8S and a molecular weight of 636.73 g/mol. Its IUPAC name is ethyl 6-[4-(benzylsulfonylcarbamoyl)piperidin-1-yl]-5-cyano-2-[(3,4-dimethoxyphenyl)methoxymethyl]pyridine-3-carboxylate.

Molecular Properties

• Compound Name: ethyl 6-[4-(benzylsulfonylcarbamoyl)piperidin-1-yl]-5-cyano-2-[(3,4-dimethoxyphenyl)methoxymethyl]pyridine-3-carboxylate
• PubChem CID: 68597206
• Molecular Formula: C32H36N4O8S
• Molecular Weight: 636.73 g/mol
• Exact Mass: 636.23
• IUPAC Name: ethyl 6-[4-(benzylsulfonylcarbamoyl)piperidin-1-yl]-5-cyano-2-[(3,4-dimethoxyphenyl)methoxymethyl]pyridine-3-carboxylate
• SMILES: CCOC(=O)c1cc(C#N)c(N2CCC(C(=O)NS(=O)(=O)Cc3ccccc3)CC2)nc1COCc1ccc(OC)c(OC)c1
• InChI: InChI=1S/C32H36N4O8S/c1-4-44-32(38)26-17-25(18-33)30(34-27(26)20-43-19-23-10-11-28(41-2)29(16-23)42-3)36-14-12-24(13-15-36)31(37)35-45(39,40)21-22-8-6-5-7-9-22/h5-11,16-17,24H,4,12-15,19-21H2,1-3H3,(H,35,37)
• InChIKey: IJICOJOIBXVVAM-UHFFFAOYSA-N
• XLogP: 3.73
• TPSA: 157.15 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 13
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	636.73
LogP ≤ 5	3.73
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of ethyl 6-[4-(benzylsulfonylcarbamoyl)piperidin-1-yl]-5-cyano-2-[(3,4-dimethoxyphenyl)methoxymethyl]pyridine-3-carboxylate?

The IUPAC name of ethyl 6-[4-(benzylsulfonylcarbamoyl)piperidin-1-yl]-5-cyano-2-[(3,4-dimethoxyphenyl)methoxymethyl]pyridine-3-carboxylate (CID 68597206) is ethyl 6-[4-(benzylsulfonylcarbamoyl)piperidin-1-yl]-5-cyano-2-[(3,4-dimethoxyphenyl)methoxymethyl]pyridine-3-carboxylate.

What is the SMILES notation for ethyl 6-[4-(benzylsulfonylcarbamoyl)piperidin-1-yl]-5-cyano-2-[(3,4-dimethoxyphenyl)methoxymethyl]pyridine-3-carboxylate?

The canonical SMILES for ethyl 6-[4-(benzylsulfonylcarbamoyl)piperidin-1-yl]-5-cyano-2-[(3,4-dimethoxyphenyl)methoxymethyl]pyridine-3-carboxylate is CCOC(=O)c1cc(C#N)c(N2CCC(C(=O)NS(=O)(=O)Cc3ccccc3)CC2)nc1COCc1ccc(OC)c(OC)c1.

What is the InChIKey of ethyl 6-[4-(benzylsulfonylcarbamoyl)piperidin-1-yl]-5-cyano-2-[(3,4-dimethoxyphenyl)methoxymethyl]pyridine-3-carboxylate?

The InChIKey is IJICOJOIBXVVAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H36N4O8S/c1-4-44-32(38)26-17-25(18-33)30(34-27(26)20-43-19-23-10-11-28(41-2)29(16-23)42-3)36-14-12-24(13-15-36)31(37)35-45(39,40)21-22-8-6-5-7-9-22/h5-11,16-17,24H,4,12-15,19-21H2,1-3H3,(H,35,37).

What are the key properties of ethyl 6-[4-(benzylsulfonylcarbamoyl)piperidin-1-yl]-5-cyano-2-[(3,4-dimethoxyphenyl)methoxymethyl]pyridine-3-carboxylate?

ethyl 6-[4-(benzylsulfonylcarbamoyl)piperidin-1-yl]-5-cyano-2-[(3,4-dimethoxyphenyl)methoxymethyl]pyridine-3-carboxylate has a molecular weight of 636.73 g/mol, XLogP of 3.73, 13 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 6-[4-(benzylsulfonylcarbamoyl)piperidin-1-yl]-5-cyano-2-[(3,4-dimethoxyphenyl)methoxymethyl]pyridine-3-carboxylate is sourced from PubChem (CID 68597206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).