ethyl 2-[4-[2-ethyl-6-[5-(hydroxymethyl)-1-methyltriazol-4-yl]-3-pyridinyl]morpholin-2-yl]acetate

C19H27N5O4 — CID 162730000

IUPACethyl 2-[4-[2-ethyl-6-[5-(hydroxymethyl)-1-methyltriazol-4-yl]-3-pyridinyl]morpholin-2-yl]acetate
SMILESCCOC(=O)CC1CN(c2ccc(-c3nnn(C)c3CO)nc2CC)CCO1
InChIInChI=1S/C19H27N5O4/c1-4-14-16(24-8-9-28-13(11-24)10-18(26)27-5-2)7-6-15(20-14)19-17(12-25)23(3)22-21-19/h6-7,13,25H,4-5,8-12H2,1-3H3
InChIKeyOKPAZCJOXPHGRE-UHFFFAOYSA-N
MW389.46 g/mol
LogP1.09
Rot. Bonds7

About ethyl 2-[4-[2-ethyl-6-[5-(hydroxymethyl)-1-methyltriazol-4-yl]-3-pyridinyl]morpholin-2-yl]acetate

ethyl 2-[4-[2-ethyl-6-[5-(hydroxymethyl)-1-methyltriazol-4-yl]-3-pyridinyl]morpholin-2-yl]acetate (PubChem CID 162730000) has the molecular formula C19H27N5O4 and a molecular weight of 389.46 g/mol. Its IUPAC name is ethyl 2-[4-[2-ethyl-6-[5-(hydroxymethyl)-1-methyltriazol-4-yl]-3-pyridinyl]morpholin-2-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[4-[2-ethyl-6-[5-(hydroxymethyl)-1-methyltriazol-4-yl]-3-pyridinyl]morpholin-2-yl]acetate
PubChem CID162730000
Molecular FormulaC19H27N5O4
Molecular Weight389.46 g/mol
Exact Mass389.21
IUPAC Nameethyl 2-[4-[2-ethyl-6-[5-(hydroxymethyl)-1-methyltriazol-4-yl]-3-pyridinyl]morpholin-2-yl]acetate
SMILESCCOC(=O)CC1CN(c2ccc(-c3nnn(C)c3CO)nc2CC)CCO1
InChIInChI=1S/C19H27N5O4/c1-4-14-16(24-8-9-28-13(11-24)10-18(26)27-5-2)7-6-15(20-14)19-17(12-25)23(3)22-21-19/h6-7,13,25H,4-5,8-12H2,1-3H3
InChIKeyOKPAZCJOXPHGRE-UHFFFAOYSA-N
XLogP1.09
TPSA102.60 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.46
LogP ≤ 51.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-[2-ethyl-6-[5-(hydroxymethyl)-1-methyltriazol-4-yl]-3-pyridinyl]morpholin-2-yl]acetate?
The IUPAC name of ethyl 2-[4-[2-ethyl-6-[5-(hydroxymethyl)-1-methyltriazol-4-yl]-3-pyridinyl]morpholin-2-yl]acetate (CID 162730000) is ethyl 2-[4-[2-ethyl-6-[5-(hydroxymethyl)-1-methyltriazol-4-yl]-3-pyridinyl]morpholin-2-yl]acetate.
What is the SMILES notation for ethyl 2-[4-[2-ethyl-6-[5-(hydroxymethyl)-1-methyltriazol-4-yl]-3-pyridinyl]morpholin-2-yl]acetate?
The canonical SMILES for ethyl 2-[4-[2-ethyl-6-[5-(hydroxymethyl)-1-methyltriazol-4-yl]-3-pyridinyl]morpholin-2-yl]acetate is CCOC(=O)CC1CN(c2ccc(-c3nnn(C)c3CO)nc2CC)CCO1.
What is the InChIKey of ethyl 2-[4-[2-ethyl-6-[5-(hydroxymethyl)-1-methyltriazol-4-yl]-3-pyridinyl]morpholin-2-yl]acetate?
The InChIKey is OKPAZCJOXPHGRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27N5O4/c1-4-14-16(24-8-9-28-13(11-24)10-18(26)27-5-2)7-6-15(20-14)19-17(12-25)23(3)22-21-19/h6-7,13,25H,4-5,8-12H2,1-3H3.
What are the key properties of ethyl 2-[4-[2-ethyl-6-[5-(hydroxymethyl)-1-methyltriazol-4-yl]-3-pyridinyl]morpholin-2-yl]acetate?
ethyl 2-[4-[2-ethyl-6-[5-(hydroxymethyl)-1-methyltriazol-4-yl]-3-pyridinyl]morpholin-2-yl]acetate has a molecular weight of 389.46 g/mol, XLogP of 1.09, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-[2-ethyl-6-[5-(hydroxymethyl)-1-methyltriazol-4-yl]-3-pyridinyl]morpholin-2-yl]acetate is sourced from PubChem (CID 162730000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).