ethyl 2-[5-[2-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]ethyl-[(3S)-1-isoquinolin-4-ylpiperidine-3-carbonyl]amino]-2-oxo-1-pyridinyl]acetate

C34H45N7O8 — CID 169214424

About ethyl 2-[5-[2-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]ethyl-[(3S)-1-isoquinolin-4-ylpiperidine-3-carbonyl]amino]-2-oxo-1-pyridinyl]acetate

ethyl 2-[5-[2-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]ethyl-[(3S)-1-isoquinolin-4-ylpiperidine-3-carbonyl]amino]-2-oxo-1-pyridinyl]acetate (PubChem CID 169214424) has the molecular formula C34H45N7O8 and a molecular weight of 679.77 g/mol. Its IUPAC name is ethyl 2-[5-[2-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]ethyl-[(3S)-1-isoquinolin-4-ylpiperidine-3-carbonyl]amino]-2-oxo-1-pyridinyl]acetate.

Molecular Properties

• Compound Name: ethyl 2-[5-[2-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]ethyl-[(3S)-1-isoquinolin-4-ylpiperidine-3-carbonyl]amino]-2-oxo-1-pyridinyl]acetate
• PubChem CID: 169214424
• Molecular Formula: C34H45N7O8
• Molecular Weight: 679.77 g/mol
• Exact Mass: 679.33
• IUPAC Name: ethyl 2-[5-[2-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]ethyl-[(3S)-1-isoquinolin-4-ylpiperidine-3-carbonyl]amino]-2-oxo-1-pyridinyl]acetate
• SMILES: CCOC(=O)Cn1cc(N(CCOCCOCCOCCOCCN=[N+]=[N-])C(=O)[C@H]2CCCN(c3cncc4ccccc34)C2)ccc1=O
• InChI: InChI=1S/C34H45N7O8/c1-2-49-33(43)26-40-25-29(9-10-32(40)42)41(13-15-46-17-19-48-21-20-47-18-16-45-14-11-37-38-35)34(44)28-7-5-12-39(24-28)31-23-36-22-27-6-3-4-8-30(27)31/h3-4,6,8-10,22-23,25,28H,2,5,7,11-21,24,26H2,1H3/t28-/m0/s1
• InChIKey: MCTNMRZOEOQUNH-NDEPHWFRSA-N
• XLogP: 3.59
• TPSA: 170.42 Ų
• H-Bond Acceptors: 12
• Rotatable Bonds: 21
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	679.77
LogP ≤ 5	3.59
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of ethyl 2-[5-[2-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]ethyl-[(3S)-1-isoquinolin-4-ylpiperidine-3-carbonyl]amino]-2-oxo-1-pyridinyl]acetate (CID 169214424) is ethyl 2-[5-[2-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]ethyl-[(3S)-1-isoquinolin-4-ylpiperidine-3-carbonyl]amino]-2-oxo-1-pyridinyl]acetate.

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

The canonical SMILES for ethyl 2-[5-[2-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]ethyl-[(3S)-1-isoquinolin-4-ylpiperidine-3-carbonyl]amino]-2-oxo-1-pyridinyl]acetate is CCOC(=O)Cn1cc(N(CCOCCOCCOCCOCCN=[N+]=[N-])C(=O)[C@H]2CCCN(c3cncc4ccccc34)C2)ccc1=O.

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

The InChIKey is MCTNMRZOEOQUNH-NDEPHWFRSA-N. The full InChI is InChI=1S/C34H45N7O8/c1-2-49-33(43)26-40-25-29(9-10-32(40)42)41(13-15-46-17-19-48-21-20-47-18-16-45-14-11-37-38-35)34(44)28-7-5-12-39(24-28)31-23-36-22-27-6-3-4-8-30(27)31/h3-4,6,8-10,22-23,25,28H,2,5,7,11-21,24,26H2,1H3/t28-/m0/s1.

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

ethyl 2-[5-[2-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]ethyl-[(3S)-1-isoquinolin-4-ylpiperidine-3-carbonyl]amino]-2-oxo-1-pyridinyl]acetate has a molecular weight of 679.77 g/mol, XLogP of 3.59, 21 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[5-[2-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]ethyl-[(3S)-1-isoquinolin-4-ylpiperidine-3-carbonyl]amino]-2-oxo-1-pyridinyl]acetate is sourced from PubChem (CID 169214424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).