[4,5-diacetyloxy-2-[[4-[2-[2-[2-[[(E)-2-cyano-3-(6-piperidin-1-ylnaphthalen-2-yl)prop-2-enoyl]amino]ethoxy]ethoxy]ethoxymethyl]triazol-1-yl]methyl]-6-methoxyoxan-3-yl] acetate

C41H52N6O12 — CID 122669270

About [4,5-diacetyloxy-2-[[4-[2-[2-[2-[[(E)-2-cyano-3-(6-piperidin-1-ylnaphthalen-2-yl)prop-2-enoyl]amino]ethoxy]ethoxy]ethoxymethyl]triazol-1-yl]methyl]-6-methoxyoxan-3-yl] acetate

[4,5-diacetyloxy-2-[[4-[2-[2-[2-[[(E)-2-cyano-3-(6-piperidin-1-ylnaphthalen-2-yl)prop-2-enoyl]amino]ethoxy]ethoxy]ethoxymethyl]triazol-1-yl]methyl]-6-methoxyoxan-3-yl] acetate (PubChem CID 122669270) has the molecular formula C41H52N6O12 and a molecular weight of 820.90 g/mol. Its IUPAC name is [4,5-diacetyloxy-2-[[4-[2-[2-[2-[[(E)-2-cyano-3-(6-piperidin-1-ylnaphthalen-2-yl)prop-2-enoyl]amino]ethoxy]ethoxy]ethoxymethyl]triazol-1-yl]methyl]-6-methoxyoxan-3-yl] acetate.

Molecular Properties

• Compound Name: [4,5-diacetyloxy-2-[[4-[2-[2-[2-[[(E)-2-cyano-3-(6-piperidin-1-ylnaphthalen-2-yl)prop-2-enoyl]amino]ethoxy]ethoxy]ethoxymethyl]triazol-1-yl]methyl]-6-methoxyoxan-3-yl] acetate
• PubChem CID: 122669270
• Molecular Formula: C41H52N6O12
• Molecular Weight: 820.90 g/mol
• Exact Mass: 820.36
• IUPAC Name: [4,5-diacetyloxy-2-[[4-[2-[2-[2-[[(E)-2-cyano-3-(6-piperidin-1-ylnaphthalen-2-yl)prop-2-enoyl]amino]ethoxy]ethoxy]ethoxymethyl]triazol-1-yl]methyl]-6-methoxyoxan-3-yl] acetate
• SMILES: COC1OC(Cn2cc(COCCOCCOCCNC(=O)/C(C#N)=C/c3ccc4cc(N5CCCCC5)ccc4c3)nn2)C(OC(C)=O)C(OC(C)=O)C1OC(C)=O
• InChI: InChI=1S/C41H52N6O12/c1-27(48)56-37-36(59-41(52-4)39(58-29(3)50)38(37)57-28(2)49)25-47-24-34(44-45-47)26-55-19-18-54-17-16-53-15-12-43-40(51)33(23-42)21-30-8-9-32-22-35(11-10-31(32)20-30)46-13-6-5-7-14-46/h8-11,20-22,24,36-39,41H,5-7,12-19,25-26H2,1-4H3,(H,43,51)/b33-21+
• InChIKey: WLLYJGDOUMQXRQ-QNKGDIEWSA-N
• XLogP: 2.86
• TPSA: 211.89 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 17
• Rotatable Bonds: 20
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	820.90
LogP ≤ 5	2.86
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [4,5-diacetyloxy-2-[[4-[2-[2-[2-[[(E)-2-cyano-3-(6-piperidin-1-ylnaphthalen-2-yl)prop-2-enoyl]amino]ethoxy]ethoxy]ethoxymethyl]triazol-1-yl]methyl]-6-methoxyoxan-3-yl] acetate?

The IUPAC name of [4,5-diacetyloxy-2-[[4-[2-[2-[2-[[(E)-2-cyano-3-(6-piperidin-1-ylnaphthalen-2-yl)prop-2-enoyl]amino]ethoxy]ethoxy]ethoxymethyl]triazol-1-yl]methyl]-6-methoxyoxan-3-yl] acetate (CID 122669270) is [4,5-diacetyloxy-2-[[4-[2-[2-[2-[[(E)-2-cyano-3-(6-piperidin-1-ylnaphthalen-2-yl)prop-2-enoyl]amino]ethoxy]ethoxy]ethoxymethyl]triazol-1-yl]methyl]-6-methoxyoxan-3-yl] acetate.

What is the SMILES notation for [4,5-diacetyloxy-2-[[4-[2-[2-[2-[[(E)-2-cyano-3-(6-piperidin-1-ylnaphthalen-2-yl)prop-2-enoyl]amino]ethoxy]ethoxy]ethoxymethyl]triazol-1-yl]methyl]-6-methoxyoxan-3-yl] acetate?

The canonical SMILES for [4,5-diacetyloxy-2-[[4-[2-[2-[2-[[(E)-2-cyano-3-(6-piperidin-1-ylnaphthalen-2-yl)prop-2-enoyl]amino]ethoxy]ethoxy]ethoxymethyl]triazol-1-yl]methyl]-6-methoxyoxan-3-yl] acetate is COC1OC(Cn2cc(COCCOCCOCCNC(=O)/C(C#N)=C/c3ccc4cc(N5CCCCC5)ccc4c3)nn2)C(OC(C)=O)C(OC(C)=O)C1OC(C)=O.

What is the InChIKey of [4,5-diacetyloxy-2-[[4-[2-[2-[2-[[(E)-2-cyano-3-(6-piperidin-1-ylnaphthalen-2-yl)prop-2-enoyl]amino]ethoxy]ethoxy]ethoxymethyl]triazol-1-yl]methyl]-6-methoxyoxan-3-yl] acetate?

The InChIKey is WLLYJGDOUMQXRQ-QNKGDIEWSA-N. The full InChI is InChI=1S/C41H52N6O12/c1-27(48)56-37-36(59-41(52-4)39(58-29(3)50)38(37)57-28(2)49)25-47-24-34(44-45-47)26-55-19-18-54-17-16-53-15-12-43-40(51)33(23-42)21-30-8-9-32-22-35(11-10-31(32)20-30)46-13-6-5-7-14-46/h8-11,20-22,24,36-39,41H,5-7,12-19,25-26H2,1-4H3,(H,43,51)/b33-21+.

What are the key properties of [4,5-diacetyloxy-2-[[4-[2-[2-[2-[[(E)-2-cyano-3-(6-piperidin-1-ylnaphthalen-2-yl)prop-2-enoyl]amino]ethoxy]ethoxy]ethoxymethyl]triazol-1-yl]methyl]-6-methoxyoxan-3-yl] acetate?

[4,5-diacetyloxy-2-[[4-[2-[2-[2-[[(E)-2-cyano-3-(6-piperidin-1-ylnaphthalen-2-yl)prop-2-enoyl]amino]ethoxy]ethoxy]ethoxymethyl]triazol-1-yl]methyl]-6-methoxyoxan-3-yl] acetate has a molecular weight of 820.90 g/mol, XLogP of 2.86, 20 rotatable bonds, 1 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for [4,5-diacetyloxy-2-[[4-[2-[2-[2-[[(E)-2-cyano-3-(6-piperidin-1-ylnaphthalen-2-yl)prop-2-enoyl]amino]ethoxy]ethoxy]ethoxymethyl]triazol-1-yl]methyl]-6-methoxyoxan-3-yl] acetate is sourced from PubChem (CID 122669270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).