(3S,4R)-3-methyl-N-[(2-methylpropan-2-yl)oxy]-4-[[4-[(2-methylquinolin-4-yl)methoxy]phenyl]sulfonylamino]piperidine-3-carboxamide

C28H36N4O5S — CID 86607899

About (3S,4R)-3-methyl-N-[(2-methylpropan-2-yl)oxy]-4-[[4-[(2-methylquinolin-4-yl)methoxy]phenyl]sulfonylamino]piperidine-3-carboxamide

(3S,4R)-3-methyl-N-[(2-methylpropan-2-yl)oxy]-4-[[4-[(2-methylquinolin-4-yl)methoxy]phenyl]sulfonylamino]piperidine-3-carboxamide (PubChem CID 86607899) has the molecular formula C28H36N4O5S and a molecular weight of 540.69 g/mol. Its IUPAC name is (3S,4R)-3-methyl-N-[(2-methylpropan-2-yl)oxy]-4-[[4-[(2-methylquinolin-4-yl)methoxy]phenyl]sulfonylamino]piperidine-3-carboxamide.

Molecular Properties

• Compound Name: (3S,4R)-3-methyl-N-[(2-methylpropan-2-yl)oxy]-4-[[4-[(2-methylquinolin-4-yl)methoxy]phenyl]sulfonylamino]piperidine-3-carboxamide
• PubChem CID: 86607899
• Molecular Formula: C28H36N4O5S
• Molecular Weight: 540.69 g/mol
• Exact Mass: 540.24
• IUPAC Name: (3S,4R)-3-methyl-N-[(2-methylpropan-2-yl)oxy]-4-[[4-[(2-methylquinolin-4-yl)methoxy]phenyl]sulfonylamino]piperidine-3-carboxamide
• SMILES: Cc1cc(COc2ccc(S(=O)(=O)N[C@@H]3CCNC[C@]3(C)C(=O)NOC(C)(C)C)cc2)c2ccccc2n1
• InChI: InChI=1S/C28H36N4O5S/c1-19-16-20(23-8-6-7-9-24(23)30-19)17-36-21-10-12-22(13-11-21)38(34,35)32-25-14-15-29-18-28(25,5)26(33)31-37-27(2,3)4/h6-13,16,25,29,32H,14-15,17-18H2,1-5H3,(H,31,33)/t25-,28+/m1/s1
• InChIKey: HNHMGTSHMPQHJT-NAKRPHOHSA-N
• XLogP: 3.62
• TPSA: 118.65 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	540.69
LogP ≤ 5	3.62
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3S,4R)-3-methyl-N-[(2-methylpropan-2-yl)oxy]-4-[[4-[(2-methylquinolin-4-yl)methoxy]phenyl]sulfonylamino]piperidine-3-carboxamide?

The IUPAC name of (3S,4R)-3-methyl-N-[(2-methylpropan-2-yl)oxy]-4-[[4-[(2-methylquinolin-4-yl)methoxy]phenyl]sulfonylamino]piperidine-3-carboxamide (CID 86607899) is (3S,4R)-3-methyl-N-[(2-methylpropan-2-yl)oxy]-4-[[4-[(2-methylquinolin-4-yl)methoxy]phenyl]sulfonylamino]piperidine-3-carboxamide.

What is the SMILES notation for (3S,4R)-3-methyl-N-[(2-methylpropan-2-yl)oxy]-4-[[4-[(2-methylquinolin-4-yl)methoxy]phenyl]sulfonylamino]piperidine-3-carboxamide?

The canonical SMILES for (3S,4R)-3-methyl-N-[(2-methylpropan-2-yl)oxy]-4-[[4-[(2-methylquinolin-4-yl)methoxy]phenyl]sulfonylamino]piperidine-3-carboxamide is Cc1cc(COc2ccc(S(=O)(=O)N[C@@H]3CCNC[C@]3(C)C(=O)NOC(C)(C)C)cc2)c2ccccc2n1.

What is the InChIKey of (3S,4R)-3-methyl-N-[(2-methylpropan-2-yl)oxy]-4-[[4-[(2-methylquinolin-4-yl)methoxy]phenyl]sulfonylamino]piperidine-3-carboxamide?

The InChIKey is HNHMGTSHMPQHJT-NAKRPHOHSA-N. The full InChI is InChI=1S/C28H36N4O5S/c1-19-16-20(23-8-6-7-9-24(23)30-19)17-36-21-10-12-22(13-11-21)38(34,35)32-25-14-15-29-18-28(25,5)26(33)31-37-27(2,3)4/h6-13,16,25,29,32H,14-15,17-18H2,1-5H3,(H,31,33)/t25-,28+/m1/s1.

What are the key properties of (3S,4R)-3-methyl-N-[(2-methylpropan-2-yl)oxy]-4-[[4-[(2-methylquinolin-4-yl)methoxy]phenyl]sulfonylamino]piperidine-3-carboxamide?

(3S,4R)-3-methyl-N-[(2-methylpropan-2-yl)oxy]-4-[[4-[(2-methylquinolin-4-yl)methoxy]phenyl]sulfonylamino]piperidine-3-carboxamide has a molecular weight of 540.69 g/mol, XLogP of 3.62, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,4R)-3-methyl-N-[(2-methylpropan-2-yl)oxy]-4-[[4-[(2-methylquinolin-4-yl)methoxy]phenyl]sulfonylamino]piperidine-3-carboxamide is sourced from PubChem (CID 86607899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).