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

C20H29N5O3 — CID 162730123

IUPACethyl 2-[(3R)-1-[2-ethyl-6-[5-(hydroxymethyl)-1-methyltriazol-4-yl]-3-pyridinyl]piperidin-3-yl]acetate
SMILESCCOC(=O)C[C@H]1CCCN(c2ccc(-c3nnn(C)c3CO)nc2CC)C1
InChIInChI=1S/C20H29N5O3/c1-4-15-17(25-10-6-7-14(12-25)11-19(27)28-5-2)9-8-16(21-15)20-18(13-26)24(3)23-22-20/h8-9,14,26H,4-7,10-13H2,1-3H3/t14-/m1/s1
InChIKeyXRPWDUUHZQCXTM-CQSZACIVSA-N
MW387.48 g/mol
LogP2.10
Rot. Bonds7

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

ethyl 2-[(3R)-1-[2-ethyl-6-[5-(hydroxymethyl)-1-methyltriazol-4-yl]-3-pyridinyl]piperidin-3-yl]acetate (PubChem CID 162730123) has the molecular formula C20H29N5O3 and a molecular weight of 387.48 g/mol. Its IUPAC name is ethyl 2-[(3R)-1-[2-ethyl-6-[5-(hydroxymethyl)-1-methyltriazol-4-yl]-3-pyridinyl]piperidin-3-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[(3R)-1-[2-ethyl-6-[5-(hydroxymethyl)-1-methyltriazol-4-yl]-3-pyridinyl]piperidin-3-yl]acetate
PubChem CID162730123
Molecular FormulaC20H29N5O3
Molecular Weight387.48 g/mol
Exact Mass387.23
IUPAC Nameethyl 2-[(3R)-1-[2-ethyl-6-[5-(hydroxymethyl)-1-methyltriazol-4-yl]-3-pyridinyl]piperidin-3-yl]acetate
SMILESCCOC(=O)C[C@H]1CCCN(c2ccc(-c3nnn(C)c3CO)nc2CC)C1
InChIInChI=1S/C20H29N5O3/c1-4-15-17(25-10-6-7-14(12-25)11-19(27)28-5-2)9-8-16(21-15)20-18(13-26)24(3)23-22-20/h8-9,14,26H,4-7,10-13H2,1-3H3/t14-/m1/s1
InChIKeyXRPWDUUHZQCXTM-CQSZACIVSA-N
XLogP2.10
TPSA93.37 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.48
LogP ≤ 52.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(3R)-1-[2-ethyl-6-[5-(hydroxymethyl)-1-methyltriazol-4-yl]-3-pyridinyl]piperidin-3-yl]acetate?
The IUPAC name of ethyl 2-[(3R)-1-[2-ethyl-6-[5-(hydroxymethyl)-1-methyltriazol-4-yl]-3-pyridinyl]piperidin-3-yl]acetate (CID 162730123) is ethyl 2-[(3R)-1-[2-ethyl-6-[5-(hydroxymethyl)-1-methyltriazol-4-yl]-3-pyridinyl]piperidin-3-yl]acetate.
What is the SMILES notation for ethyl 2-[(3R)-1-[2-ethyl-6-[5-(hydroxymethyl)-1-methyltriazol-4-yl]-3-pyridinyl]piperidin-3-yl]acetate?
The canonical SMILES for ethyl 2-[(3R)-1-[2-ethyl-6-[5-(hydroxymethyl)-1-methyltriazol-4-yl]-3-pyridinyl]piperidin-3-yl]acetate is CCOC(=O)C[C@H]1CCCN(c2ccc(-c3nnn(C)c3CO)nc2CC)C1.
What is the InChIKey of ethyl 2-[(3R)-1-[2-ethyl-6-[5-(hydroxymethyl)-1-methyltriazol-4-yl]-3-pyridinyl]piperidin-3-yl]acetate?
The InChIKey is XRPWDUUHZQCXTM-CQSZACIVSA-N. The full InChI is InChI=1S/C20H29N5O3/c1-4-15-17(25-10-6-7-14(12-25)11-19(27)28-5-2)9-8-16(21-15)20-18(13-26)24(3)23-22-20/h8-9,14,26H,4-7,10-13H2,1-3H3/t14-/m1/s1.
What are the key properties of ethyl 2-[(3R)-1-[2-ethyl-6-[5-(hydroxymethyl)-1-methyltriazol-4-yl]-3-pyridinyl]piperidin-3-yl]acetate?
ethyl 2-[(3R)-1-[2-ethyl-6-[5-(hydroxymethyl)-1-methyltriazol-4-yl]-3-pyridinyl]piperidin-3-yl]acetate has a molecular weight of 387.48 g/mol, XLogP of 2.10, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(3R)-1-[2-ethyl-6-[5-(hydroxymethyl)-1-methyltriazol-4-yl]-3-pyridinyl]piperidin-3-yl]acetate is sourced from PubChem (CID 162730123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).