methyl 3-hydroxy-6-[5-[3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]pentyl]pyridine-2-carboxylate

C22H35N3O5 — CID 166959603

About methyl 3-hydroxy-6-[5-[3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]pentyl]pyridine-2-carboxylate

methyl 3-hydroxy-6-[5-[3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]pentyl]pyridine-2-carboxylate (PubChem CID 166959603) has the molecular formula C22H35N3O5 and a molecular weight of 421.54 g/mol. Its IUPAC name is methyl 3-hydroxy-6-[5-[3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]pentyl]pyridine-2-carboxylate.

Molecular Properties

• Compound Name: methyl 3-hydroxy-6-[5-[3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]pentyl]pyridine-2-carboxylate
• PubChem CID: 166959603
• Molecular Formula: C22H35N3O5
• Molecular Weight: 421.54 g/mol
• Exact Mass: 421.26
• IUPAC Name: methyl 3-hydroxy-6-[5-[3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]pentyl]pyridine-2-carboxylate
• SMILES: COC(=O)c1nc(CCCCCN2CCCC(NC(=O)OC(C)(C)C)C2)ccc1O
• InChI: InChI=1S/C22H35N3O5/c1-22(2,3)30-21(28)24-17-10-8-14-25(15-17)13-7-5-6-9-16-11-12-18(26)19(23-16)20(27)29-4/h11-12,17,26H,5-10,13-15H2,1-4H3,(H,24,28)
• InChIKey: VBNXKYLLWBSPMI-UHFFFAOYSA-N
• XLogP: 3.28
• TPSA: 100.99 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	421.54
LogP ≤ 5	3.28
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl 3-hydroxy-6-[5-[3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]pentyl]pyridine-2-carboxylate?

The IUPAC name of methyl 3-hydroxy-6-[5-[3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]pentyl]pyridine-2-carboxylate (CID 166959603) is methyl 3-hydroxy-6-[5-[3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]pentyl]pyridine-2-carboxylate.

What is the SMILES notation for methyl 3-hydroxy-6-[5-[3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]pentyl]pyridine-2-carboxylate?

The canonical SMILES for methyl 3-hydroxy-6-[5-[3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]pentyl]pyridine-2-carboxylate is COC(=O)c1nc(CCCCCN2CCCC(NC(=O)OC(C)(C)C)C2)ccc1O.

What is the InChIKey of methyl 3-hydroxy-6-[5-[3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]pentyl]pyridine-2-carboxylate?

The InChIKey is VBNXKYLLWBSPMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H35N3O5/c1-22(2,3)30-21(28)24-17-10-8-14-25(15-17)13-7-5-6-9-16-11-12-18(26)19(23-16)20(27)29-4/h11-12,17,26H,5-10,13-15H2,1-4H3,(H,24,28).

What are the key properties of methyl 3-hydroxy-6-[5-[3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]pentyl]pyridine-2-carboxylate?

methyl 3-hydroxy-6-[5-[3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]pentyl]pyridine-2-carboxylate has a molecular weight of 421.54 g/mol, XLogP of 3.28, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 3-hydroxy-6-[5-[3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]pentyl]pyridine-2-carboxylate is sourced from PubChem (CID 166959603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).