methyl 2-[(2S,6S)-6-[2-ethyl-6-[5-(hydroxymethyl)-1-methyltriazol-4-yl]-3-pyridinyl]oxan-2-yl]acetate

C19H26N4O4 — CID 175791954

IUPACmethyl 2-[(2S,6S)-6-[2-ethyl-6-[5-(hydroxymethyl)-1-methyltriazol-4-yl]-3-pyridinyl]oxan-2-yl]acetate
SMILESCCc1nc(-c2nnn(C)c2CO)ccc1[C@@H]1CCC[C@@H](CC(=O)OC)O1
InChIInChI=1S/C19H26N4O4/c1-4-14-13(17-7-5-6-12(27-17)10-18(25)26-3)8-9-15(20-14)19-16(11-24)23(2)22-21-19/h8-9,12,17,24H,4-7,10-11H2,1-3H3/t12-,17-/m0/s1
InChIKeyUIEVUUCULGLCQQ-SJCJKPOMSA-N
MW374.44 g/mol
LogP2.11
Rot. Bonds6

About methyl 2-[(2S,6S)-6-[2-ethyl-6-[5-(hydroxymethyl)-1-methyltriazol-4-yl]-3-pyridinyl]oxan-2-yl]acetate

methyl 2-[(2S,6S)-6-[2-ethyl-6-[5-(hydroxymethyl)-1-methyltriazol-4-yl]-3-pyridinyl]oxan-2-yl]acetate (PubChem CID 175791954) has the molecular formula C19H26N4O4 and a molecular weight of 374.44 g/mol. Its IUPAC name is methyl 2-[(2S,6S)-6-[2-ethyl-6-[5-(hydroxymethyl)-1-methyltriazol-4-yl]-3-pyridinyl]oxan-2-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[(2S,6S)-6-[2-ethyl-6-[5-(hydroxymethyl)-1-methyltriazol-4-yl]-3-pyridinyl]oxan-2-yl]acetate
PubChem CID175791954
Molecular FormulaC19H26N4O4
Molecular Weight374.44 g/mol
Exact Mass374.20
IUPAC Namemethyl 2-[(2S,6S)-6-[2-ethyl-6-[5-(hydroxymethyl)-1-methyltriazol-4-yl]-3-pyridinyl]oxan-2-yl]acetate
SMILESCCc1nc(-c2nnn(C)c2CO)ccc1[C@@H]1CCC[C@@H](CC(=O)OC)O1
InChIInChI=1S/C19H26N4O4/c1-4-14-13(17-7-5-6-12(27-17)10-18(25)26-3)8-9-15(20-14)19-16(11-24)23(2)22-21-19/h8-9,12,17,24H,4-7,10-11H2,1-3H3/t12-,17-/m0/s1
InChIKeyUIEVUUCULGLCQQ-SJCJKPOMSA-N
XLogP2.11
TPSA99.36 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.44
LogP ≤ 52.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[(2S,6S)-6-[2-ethyl-6-[5-(hydroxymethyl)-1-methyltriazol-4-yl]-3-pyridinyl]oxan-2-yl]acetate?
The IUPAC name of methyl 2-[(2S,6S)-6-[2-ethyl-6-[5-(hydroxymethyl)-1-methyltriazol-4-yl]-3-pyridinyl]oxan-2-yl]acetate (CID 175791954) is methyl 2-[(2S,6S)-6-[2-ethyl-6-[5-(hydroxymethyl)-1-methyltriazol-4-yl]-3-pyridinyl]oxan-2-yl]acetate.
What is the SMILES notation for methyl 2-[(2S,6S)-6-[2-ethyl-6-[5-(hydroxymethyl)-1-methyltriazol-4-yl]-3-pyridinyl]oxan-2-yl]acetate?
The canonical SMILES for methyl 2-[(2S,6S)-6-[2-ethyl-6-[5-(hydroxymethyl)-1-methyltriazol-4-yl]-3-pyridinyl]oxan-2-yl]acetate is CCc1nc(-c2nnn(C)c2CO)ccc1[C@@H]1CCC[C@@H](CC(=O)OC)O1.
What is the InChIKey of methyl 2-[(2S,6S)-6-[2-ethyl-6-[5-(hydroxymethyl)-1-methyltriazol-4-yl]-3-pyridinyl]oxan-2-yl]acetate?
The InChIKey is UIEVUUCULGLCQQ-SJCJKPOMSA-N. The full InChI is InChI=1S/C19H26N4O4/c1-4-14-13(17-7-5-6-12(27-17)10-18(25)26-3)8-9-15(20-14)19-16(11-24)23(2)22-21-19/h8-9,12,17,24H,4-7,10-11H2,1-3H3/t12-,17-/m0/s1.
What are the key properties of methyl 2-[(2S,6S)-6-[2-ethyl-6-[5-(hydroxymethyl)-1-methyltriazol-4-yl]-3-pyridinyl]oxan-2-yl]acetate?
methyl 2-[(2S,6S)-6-[2-ethyl-6-[5-(hydroxymethyl)-1-methyltriazol-4-yl]-3-pyridinyl]oxan-2-yl]acetate has a molecular weight of 374.44 g/mol, XLogP of 2.11, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(2S,6S)-6-[2-ethyl-6-[5-(hydroxymethyl)-1-methyltriazol-4-yl]-3-pyridinyl]oxan-2-yl]acetate is sourced from PubChem (CID 175791954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).