tert-butyl N-[1-[3-[1-[[1-[3-cyano-4-[hydroxy(methoxy)methyl]phenyl]piperidin-4-yl]methyl]piperidin-4-yl]phenyl]sulfonylpiperidin-4-yl]carbamate

C36H51N5O6S — CID 174271214

About tert-butyl N-[1-[3-[1-[[1-[3-cyano-4-[hydroxy(methoxy)methyl]phenyl]piperidin-4-yl]methyl]piperidin-4-yl]phenyl]sulfonylpiperidin-4-yl]carbamate

tert-butyl N-[1-[3-[1-[[1-[3-cyano-4-[hydroxy(methoxy)methyl]phenyl]piperidin-4-yl]methyl]piperidin-4-yl]phenyl]sulfonylpiperidin-4-yl]carbamate (PubChem CID 174271214) has the molecular formula C36H51N5O6S and a molecular weight of 681.90 g/mol. Its IUPAC name is tert-butyl N-[1-[3-[1-[[1-[3-cyano-4-[hydroxy(methoxy)methyl]phenyl]piperidin-4-yl]methyl]piperidin-4-yl]phenyl]sulfonylpiperidin-4-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[1-[3-[1-[[1-[3-cyano-4-[hydroxy(methoxy)methyl]phenyl]piperidin-4-yl]methyl]piperidin-4-yl]phenyl]sulfonylpiperidin-4-yl]carbamate
• PubChem CID: 174271214
• Molecular Formula: C36H51N5O6S
• Molecular Weight: 681.90 g/mol
• Exact Mass: 681.36
• IUPAC Name: tert-butyl N-[1-[3-[1-[[1-[3-cyano-4-[hydroxy(methoxy)methyl]phenyl]piperidin-4-yl]methyl]piperidin-4-yl]phenyl]sulfonylpiperidin-4-yl]carbamate
• SMILES: COC(O)c1ccc(N2CCC(CN3CCC(c4cccc(S(=O)(=O)N5CCC(NC(=O)OC(C)(C)C)CC5)c4)CC3)CC2)cc1C#N
• InChI: InChI=1S/C36H51N5O6S/c1-36(2,3)47-35(43)38-30-14-20-41(21-15-30)48(44,45)32-7-5-6-28(23-32)27-12-16-39(17-13-27)25-26-10-18-40(19-11-26)31-8-9-33(34(42)46-4)29(22-31)24-37/h5-9,22-23,26-27,30,34,42H,10-21,25H2,1-4H3,(H,38,43)
• InChIKey: OHISQYWTFJAJTP-UHFFFAOYSA-N
• XLogP: 4.97
• TPSA: 135.44 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	681.90
LogP ≤ 5	4.97
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[3-[1-[[1-[3-cyano-4-[hydroxy(methoxy)methyl]phenyl]piperidin-4-yl]methyl]piperidin-4-yl]phenyl]sulfonylpiperidin-4-yl]carbamate?

The IUPAC name of tert-butyl N-[1-[3-[1-[[1-[3-cyano-4-[hydroxy(methoxy)methyl]phenyl]piperidin-4-yl]methyl]piperidin-4-yl]phenyl]sulfonylpiperidin-4-yl]carbamate (CID 174271214) is tert-butyl N-[1-[3-[1-[[1-[3-cyano-4-[hydroxy(methoxy)methyl]phenyl]piperidin-4-yl]methyl]piperidin-4-yl]phenyl]sulfonylpiperidin-4-yl]carbamate.

What is the SMILES notation for tert-butyl N-[1-[3-[1-[[1-[3-cyano-4-[hydroxy(methoxy)methyl]phenyl]piperidin-4-yl]methyl]piperidin-4-yl]phenyl]sulfonylpiperidin-4-yl]carbamate?

The canonical SMILES for tert-butyl N-[1-[3-[1-[[1-[3-cyano-4-[hydroxy(methoxy)methyl]phenyl]piperidin-4-yl]methyl]piperidin-4-yl]phenyl]sulfonylpiperidin-4-yl]carbamate is COC(O)c1ccc(N2CCC(CN3CCC(c4cccc(S(=O)(=O)N5CCC(NC(=O)OC(C)(C)C)CC5)c4)CC3)CC2)cc1C#N.

What is the InChIKey of tert-butyl N-[1-[3-[1-[[1-[3-cyano-4-[hydroxy(methoxy)methyl]phenyl]piperidin-4-yl]methyl]piperidin-4-yl]phenyl]sulfonylpiperidin-4-yl]carbamate?

The InChIKey is OHISQYWTFJAJTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H51N5O6S/c1-36(2,3)47-35(43)38-30-14-20-41(21-15-30)48(44,45)32-7-5-6-28(23-32)27-12-16-39(17-13-27)25-26-10-18-40(19-11-26)31-8-9-33(34(42)46-4)29(22-31)24-37/h5-9,22-23,26-27,30,34,42H,10-21,25H2,1-4H3,(H,38,43).

What are the key properties of tert-butyl N-[1-[3-[1-[[1-[3-cyano-4-[hydroxy(methoxy)methyl]phenyl]piperidin-4-yl]methyl]piperidin-4-yl]phenyl]sulfonylpiperidin-4-yl]carbamate?

tert-butyl N-[1-[3-[1-[[1-[3-cyano-4-[hydroxy(methoxy)methyl]phenyl]piperidin-4-yl]methyl]piperidin-4-yl]phenyl]sulfonylpiperidin-4-yl]carbamate has a molecular weight of 681.90 g/mol, XLogP of 4.97, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[1-[3-[1-[[1-[3-cyano-4-[hydroxy(methoxy)methyl]phenyl]piperidin-4-yl]methyl]piperidin-4-yl]phenyl]sulfonylpiperidin-4-yl]carbamate is sourced from PubChem (CID 174271214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).