methyl 2-[5-[[(3S)-1-isoquinolin-4-ylpiperidine-3-carbonyl]-(11-oxoundecyl)amino]-2-oxo-1-pyridinyl]acetate

C34H44N4O5 — CID 176932786

About methyl 2-[5-[[(3S)-1-isoquinolin-4-ylpiperidine-3-carbonyl]-(11-oxoundecyl)amino]-2-oxo-1-pyridinyl]acetate

methyl 2-[5-[[(3S)-1-isoquinolin-4-ylpiperidine-3-carbonyl]-(11-oxoundecyl)amino]-2-oxo-1-pyridinyl]acetate (PubChem CID 176932786) has the molecular formula C34H44N4O5 and a molecular weight of 588.75 g/mol. Its IUPAC name is methyl 2-[5-[[(3S)-1-isoquinolin-4-ylpiperidine-3-carbonyl]-(11-oxoundecyl)amino]-2-oxo-1-pyridinyl]acetate.

Molecular Properties

• Compound Name: methyl 2-[5-[[(3S)-1-isoquinolin-4-ylpiperidine-3-carbonyl]-(11-oxoundecyl)amino]-2-oxo-1-pyridinyl]acetate
• PubChem CID: 176932786
• Molecular Formula: C34H44N4O5
• Molecular Weight: 588.75 g/mol
• Exact Mass: 588.33
• IUPAC Name: methyl 2-[5-[[(3S)-1-isoquinolin-4-ylpiperidine-3-carbonyl]-(11-oxoundecyl)amino]-2-oxo-1-pyridinyl]acetate
• SMILES: COC(=O)Cn1cc(N(CCCCCCCCCCC=O)C(=O)[C@H]2CCCN(c3cncc4ccccc34)C2)ccc1=O
• InChI: InChI=1S/C34H44N4O5/c1-43-33(41)26-37-25-29(17-18-32(37)40)38(20-11-7-5-3-2-4-6-8-12-21-39)34(42)28-15-13-19-36(24-28)31-23-35-22-27-14-9-10-16-30(27)31/h9-10,14,16-18,21-23,25,28H,2-8,11-13,15,19-20,24,26H2,1H3/t28-/m0/s1
• InChIKey: BTYXMPPUCXTPQY-NDEPHWFRSA-N
• XLogP: 5.53
• TPSA: 101.81 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 16
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	588.75
LogP ≤ 5	5.53
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl 2-[5-[[(3S)-1-isoquinolin-4-ylpiperidine-3-carbonyl]-(11-oxoundecyl)amino]-2-oxo-1-pyridinyl]acetate?

The IUPAC name of methyl 2-[5-[[(3S)-1-isoquinolin-4-ylpiperidine-3-carbonyl]-(11-oxoundecyl)amino]-2-oxo-1-pyridinyl]acetate (CID 176932786) is methyl 2-[5-[[(3S)-1-isoquinolin-4-ylpiperidine-3-carbonyl]-(11-oxoundecyl)amino]-2-oxo-1-pyridinyl]acetate.

What is the SMILES notation for methyl 2-[5-[[(3S)-1-isoquinolin-4-ylpiperidine-3-carbonyl]-(11-oxoundecyl)amino]-2-oxo-1-pyridinyl]acetate?

The canonical SMILES for methyl 2-[5-[[(3S)-1-isoquinolin-4-ylpiperidine-3-carbonyl]-(11-oxoundecyl)amino]-2-oxo-1-pyridinyl]acetate is COC(=O)Cn1cc(N(CCCCCCCCCCC=O)C(=O)[C@H]2CCCN(c3cncc4ccccc34)C2)ccc1=O.

What is the InChIKey of methyl 2-[5-[[(3S)-1-isoquinolin-4-ylpiperidine-3-carbonyl]-(11-oxoundecyl)amino]-2-oxo-1-pyridinyl]acetate?

The InChIKey is BTYXMPPUCXTPQY-NDEPHWFRSA-N. The full InChI is InChI=1S/C34H44N4O5/c1-43-33(41)26-37-25-29(17-18-32(37)40)38(20-11-7-5-3-2-4-6-8-12-21-39)34(42)28-15-13-19-36(24-28)31-23-35-22-27-14-9-10-16-30(27)31/h9-10,14,16-18,21-23,25,28H,2-8,11-13,15,19-20,24,26H2,1H3/t28-/m0/s1.

What are the key properties of methyl 2-[5-[[(3S)-1-isoquinolin-4-ylpiperidine-3-carbonyl]-(11-oxoundecyl)amino]-2-oxo-1-pyridinyl]acetate?

methyl 2-[5-[[(3S)-1-isoquinolin-4-ylpiperidine-3-carbonyl]-(11-oxoundecyl)amino]-2-oxo-1-pyridinyl]acetate has a molecular weight of 588.75 g/mol, XLogP of 5.53, 16 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[5-[[(3S)-1-isoquinolin-4-ylpiperidine-3-carbonyl]-(11-oxoundecyl)amino]-2-oxo-1-pyridinyl]acetate is sourced from PubChem (CID 176932786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).