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

C29H39N5O3 — CID 56859660

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

(3R,5S)-1-(1H-indol-3-ylmethyl)-5-[(6-methyl-3-pyridinyl)oxymethyl]-N-(3-morpholin-4-ylpropyl)piperidine-3-carboxamide (PubChem CID 56859660) has the molecular formula C29H39N5O3 and a molecular weight of 505.66 g/mol. Its IUPAC name is (3R,5S)-1-(1H-indol-3-ylmethyl)-5-[(6-methyl-3-pyridinyl)oxymethyl]-N-(3-morpholin-4-ylpropyl)piperidine-3-carboxamide.

Molecular Properties

• Compound Name: (3R,5S)-1-(1H-indol-3-ylmethyl)-5-[(6-methyl-3-pyridinyl)oxymethyl]-N-(3-morpholin-4-ylpropyl)piperidine-3-carboxamide
• PubChem CID: 56859660
• Molecular Formula: C29H39N5O3
• Molecular Weight: 505.66 g/mol
• Exact Mass: 505.31
• IUPAC Name: (3R,5S)-1-(1H-indol-3-ylmethyl)-5-[(6-methyl-3-pyridinyl)oxymethyl]-N-(3-morpholin-4-ylpropyl)piperidine-3-carboxamide
• SMILES: Cc1ccc(OC[C@H]2C[C@@H](C(=O)NCCCN3CCOCC3)CN(Cc3c[nH]c4ccccc34)C2)cn1
• InChI: InChI=1S/C29H39N5O3/c1-22-7-8-26(17-31-22)37-21-23-15-24(29(35)30-9-4-10-33-11-13-36-14-12-33)19-34(18-23)20-25-16-32-28-6-3-2-5-27(25)28/h2-3,5-8,16-17,23-24,32H,4,9-15,18-21H2,1H3,(H,30,35)/t23-,24+/m0/s1
• InChIKey: MYWLCASPXCUGEC-BJKOFHAPSA-N
• XLogP: 3.23
• TPSA: 82.72 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	505.66
LogP ≤ 5	3.23
H-Bond Donors ≤ 5	2
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)-1-(1H-indol-3-ylmethyl)-5-[(6-methyl-3-pyridinyl)oxymethyl]-N-(3-morpholin-4-ylpropyl)piperidine-3-carboxamide?

The IUPAC name of (3R,5S)-1-(1H-indol-3-ylmethyl)-5-[(6-methyl-3-pyridinyl)oxymethyl]-N-(3-morpholin-4-ylpropyl)piperidine-3-carboxamide (CID 56859660) is (3R,5S)-1-(1H-indol-3-ylmethyl)-5-[(6-methyl-3-pyridinyl)oxymethyl]-N-(3-morpholin-4-ylpropyl)piperidine-3-carboxamide.

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

The canonical SMILES for (3R,5S)-1-(1H-indol-3-ylmethyl)-5-[(6-methyl-3-pyridinyl)oxymethyl]-N-(3-morpholin-4-ylpropyl)piperidine-3-carboxamide is Cc1ccc(OC[C@H]2C[C@@H](C(=O)NCCCN3CCOCC3)CN(Cc3c[nH]c4ccccc34)C2)cn1.

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

The InChIKey is MYWLCASPXCUGEC-BJKOFHAPSA-N. The full InChI is InChI=1S/C29H39N5O3/c1-22-7-8-26(17-31-22)37-21-23-15-24(29(35)30-9-4-10-33-11-13-36-14-12-33)19-34(18-23)20-25-16-32-28-6-3-2-5-27(25)28/h2-3,5-8,16-17,23-24,32H,4,9-15,18-21H2,1H3,(H,30,35)/t23-,24+/m0/s1.

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

(3R,5S)-1-(1H-indol-3-ylmethyl)-5-[(6-methyl-3-pyridinyl)oxymethyl]-N-(3-morpholin-4-ylpropyl)piperidine-3-carboxamide has a molecular weight of 505.66 g/mol, XLogP of 3.23, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (3R,5S)-1-(1H-indol-3-ylmethyl)-5-[(6-methyl-3-pyridinyl)oxymethyl]-N-(3-morpholin-4-ylpropyl)piperidine-3-carboxamide is sourced from PubChem (CID 56859660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).