(3R,5S)-5-[(6-methyl-3-pyridinyl)oxymethyl]-N-(3-morpholin-4-ylpropyl)-1-(naphthalen-2-ylmethyl)piperidine-3-carboxamide

C31H40N4O3 — CID 56853072

About (3R,5S)-5-[(6-methyl-3-pyridinyl)oxymethyl]-N-(3-morpholin-4-ylpropyl)-1-(naphthalen-2-ylmethyl)piperidine-3-carboxamide

(3R,5S)-5-[(6-methyl-3-pyridinyl)oxymethyl]-N-(3-morpholin-4-ylpropyl)-1-(naphthalen-2-ylmethyl)piperidine-3-carboxamide (PubChem CID 56853072) has the molecular formula C31H40N4O3 and a molecular weight of 516.69 g/mol. Its IUPAC name is (3R,5S)-5-[(6-methyl-3-pyridinyl)oxymethyl]-N-(3-morpholin-4-ylpropyl)-1-(naphthalen-2-ylmethyl)piperidine-3-carboxamide.

Molecular Properties

• Compound Name: (3R,5S)-5-[(6-methyl-3-pyridinyl)oxymethyl]-N-(3-morpholin-4-ylpropyl)-1-(naphthalen-2-ylmethyl)piperidine-3-carboxamide
• PubChem CID: 56853072
• Molecular Formula: C31H40N4O3
• Molecular Weight: 516.69 g/mol
• Exact Mass: 516.31
• IUPAC Name: (3R,5S)-5-[(6-methyl-3-pyridinyl)oxymethyl]-N-(3-morpholin-4-ylpropyl)-1-(naphthalen-2-ylmethyl)piperidine-3-carboxamide
• SMILES: Cc1ccc(OC[C@H]2C[C@@H](C(=O)NCCCN3CCOCC3)CN(Cc3ccc4ccccc4c3)C2)cn1
• InChI: InChI=1S/C31H40N4O3/c1-24-7-10-30(19-33-24)38-23-26-18-29(31(36)32-11-4-12-34-13-15-37-16-14-34)22-35(21-26)20-25-8-9-27-5-2-3-6-28(27)17-25/h2-3,5-10,17,19,26,29H,4,11-16,18,20-23H2,1H3,(H,32,36)/t26-,29+/m0/s1
• InChIKey: LZYKNBOVBKEFFH-LITSAYRRSA-N
• XLogP: 3.90
• TPSA: 66.93 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	516.69
LogP ≤ 5	3.90
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3R,5S)-5-[(6-methyl-3-pyridinyl)oxymethyl]-N-(3-morpholin-4-ylpropyl)-1-(naphthalen-2-ylmethyl)piperidine-3-carboxamide?

The IUPAC name of (3R,5S)-5-[(6-methyl-3-pyridinyl)oxymethyl]-N-(3-morpholin-4-ylpropyl)-1-(naphthalen-2-ylmethyl)piperidine-3-carboxamide (CID 56853072) is (3R,5S)-5-[(6-methyl-3-pyridinyl)oxymethyl]-N-(3-morpholin-4-ylpropyl)-1-(naphthalen-2-ylmethyl)piperidine-3-carboxamide.

What is the SMILES notation for (3R,5S)-5-[(6-methyl-3-pyridinyl)oxymethyl]-N-(3-morpholin-4-ylpropyl)-1-(naphthalen-2-ylmethyl)piperidine-3-carboxamide?

The canonical SMILES for (3R,5S)-5-[(6-methyl-3-pyridinyl)oxymethyl]-N-(3-morpholin-4-ylpropyl)-1-(naphthalen-2-ylmethyl)piperidine-3-carboxamide is Cc1ccc(OC[C@H]2C[C@@H](C(=O)NCCCN3CCOCC3)CN(Cc3ccc4ccccc4c3)C2)cn1.

What is the InChIKey of (3R,5S)-5-[(6-methyl-3-pyridinyl)oxymethyl]-N-(3-morpholin-4-ylpropyl)-1-(naphthalen-2-ylmethyl)piperidine-3-carboxamide?

The InChIKey is LZYKNBOVBKEFFH-LITSAYRRSA-N. The full InChI is InChI=1S/C31H40N4O3/c1-24-7-10-30(19-33-24)38-23-26-18-29(31(36)32-11-4-12-34-13-15-37-16-14-34)22-35(21-26)20-25-8-9-27-5-2-3-6-28(27)17-25/h2-3,5-10,17,19,26,29H,4,11-16,18,20-23H2,1H3,(H,32,36)/t26-,29+/m0/s1.

What are the key properties of (3R,5S)-5-[(6-methyl-3-pyridinyl)oxymethyl]-N-(3-morpholin-4-ylpropyl)-1-(naphthalen-2-ylmethyl)piperidine-3-carboxamide?

(3R,5S)-5-[(6-methyl-3-pyridinyl)oxymethyl]-N-(3-morpholin-4-ylpropyl)-1-(naphthalen-2-ylmethyl)piperidine-3-carboxamide has a molecular weight of 516.69 g/mol, XLogP of 3.90, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (3R,5S)-5-[(6-methyl-3-pyridinyl)oxymethyl]-N-(3-morpholin-4-ylpropyl)-1-(naphthalen-2-ylmethyl)piperidine-3-carboxamide is sourced from PubChem (CID 56853072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).