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

C23H32N4O5 — CID 166105611

IUPACmethyl 2-[5-[2-methyl-6-[1-methyl-5-(oxan-2-yloxymethyl)triazol-4-yl]-3-pyridinyl]oxan-3-yl]acetate
SMILESCOC(=O)CC1COCC(c2ccc(-c3nnn(C)c3COC3CCCCO3)nc2C)C1
InChIInChI=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
InChIKeyDQUKJJQCBAQHSZ-UHFFFAOYSA-N
MW444.53 g/mol
LogP2.91
Rot. Bonds7

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 Namemethyl 2-[5-[2-methyl-6-[1-methyl-5-(oxan-2-yloxymethyl)triazol-4-yl]-3-pyridinyl]oxan-3-yl]acetate
PubChem CID166105611
Molecular FormulaC23H32N4O5
Molecular Weight444.53 g/mol
Exact Mass444.24
IUPAC Namemethyl 2-[5-[2-methyl-6-[1-methyl-5-(oxan-2-yloxymethyl)triazol-4-yl]-3-pyridinyl]oxan-3-yl]acetate
SMILESCOC(=O)CC1COCC(c2ccc(-c3nnn(C)c3COC3CCCCO3)nc2C)C1
InChIInChI=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
InChIKeyDQUKJJQCBAQHSZ-UHFFFAOYSA-N
XLogP2.91
TPSA97.59 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.53
LogP ≤ 52.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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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).