methyl 2-[5-[2-methyl-6-[1-methyl-5-(oxan-2-yloxymethyl)triazol-4-yl]-3-pyridinyl]oxan-3-yl]acetate

C23H32N4O5 — CID 166105611

About methyl 2-[5-[2-methyl-6-[1-methyl-5-(oxan-2-yloxymethyl)triazol-4-yl]-3-pyridinyl]oxan-3-yl]acetate

methyl 2-[5-[2-methyl-6-[1-methyl-5-(oxan-2-yloxymethyl)triazol-4-yl]-3-pyridinyl]oxan-3-yl]acetate (PubChem CID 166105611) has the molecular formula C23H32N4O5 and a molecular weight of 444.53 g/mol. Its IUPAC name is methyl 2-[5-[2-methyl-6-[1-methyl-5-(oxan-2-yloxymethyl)triazol-4-yl]-3-pyridinyl]oxan-3-yl]acetate.

Molecular Properties

• Compound Name: methyl 2-[5-[2-methyl-6-[1-methyl-5-(oxan-2-yloxymethyl)triazol-4-yl]-3-pyridinyl]oxan-3-yl]acetate
• PubChem CID: 166105611
• Molecular Formula: C23H32N4O5
• Molecular Weight: 444.53 g/mol
• Exact Mass: 444.24
• IUPAC Name: methyl 2-[5-[2-methyl-6-[1-methyl-5-(oxan-2-yloxymethyl)triazol-4-yl]-3-pyridinyl]oxan-3-yl]acetate
• SMILES: COC(=O)CC1COCC(c2ccc(-c3nnn(C)c3COC3CCCCO3)nc2C)C1
• InChI: InChI=1S/C23H32N4O5/c1-15-18(17-10-16(12-30-13-17)11-21(28)29-3)7-8-19(24-15)23-20(27(2)26-25-23)14-32-22-6-4-5-9-31-22/h7-8,16-17,22H,4-6,9-14H2,1-3H3
• InChIKey: DQUKJJQCBAQHSZ-UHFFFAOYSA-N
• XLogP: 2.91
• TPSA: 97.59 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	444.53
LogP ≤ 5	2.91
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of methyl 2-[5-[2-methyl-6-[1-methyl-5-(oxan-2-yloxymethyl)triazol-4-yl]-3-pyridinyl]oxan-3-yl]acetate?

The IUPAC name of methyl 2-[5-[2-methyl-6-[1-methyl-5-(oxan-2-yloxymethyl)triazol-4-yl]-3-pyridinyl]oxan-3-yl]acetate (CID 166105611) is methyl 2-[5-[2-methyl-6-[1-methyl-5-(oxan-2-yloxymethyl)triazol-4-yl]-3-pyridinyl]oxan-3-yl]acetate.

What is the SMILES notation for methyl 2-[5-[2-methyl-6-[1-methyl-5-(oxan-2-yloxymethyl)triazol-4-yl]-3-pyridinyl]oxan-3-yl]acetate?

The canonical SMILES for methyl 2-[5-[2-methyl-6-[1-methyl-5-(oxan-2-yloxymethyl)triazol-4-yl]-3-pyridinyl]oxan-3-yl]acetate is COC(=O)CC1COCC(c2ccc(-c3nnn(C)c3COC3CCCCO3)nc2C)C1.

What is the InChIKey of methyl 2-[5-[2-methyl-6-[1-methyl-5-(oxan-2-yloxymethyl)triazol-4-yl]-3-pyridinyl]oxan-3-yl]acetate?

The InChIKey is DQUKJJQCBAQHSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32N4O5/c1-15-18(17-10-16(12-30-13-17)11-21(28)29-3)7-8-19(24-15)23-20(27(2)26-25-23)14-32-22-6-4-5-9-31-22/h7-8,16-17,22H,4-6,9-14H2,1-3H3.

What are the key properties of methyl 2-[5-[2-methyl-6-[1-methyl-5-(oxan-2-yloxymethyl)triazol-4-yl]-3-pyridinyl]oxan-3-yl]acetate?

methyl 2-[5-[2-methyl-6-[1-methyl-5-(oxan-2-yloxymethyl)triazol-4-yl]-3-pyridinyl]oxan-3-yl]acetate has a molecular weight of 444.53 g/mol, XLogP of 2.91, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[5-[2-methyl-6-[1-methyl-5-(oxan-2-yloxymethyl)triazol-4-yl]-3-pyridinyl]oxan-3-yl]acetate is sourced from PubChem (CID 166105611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).