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

C21H29N5O3 — CID 163681037

IUPACprop-2-enyl 2-[(3R)-1-[2-ethyl-6-[5-(hydroxymethyl)-1-methyltriazol-4-yl]-3-pyridinyl]piperidin-3-yl]acetate
SMILESC=CCOC(=O)C[C@H]1CCCN(c2ccc(-c3nnn(C)c3CO)nc2CC)C1
InChIInChI=1S/C21H29N5O3/c1-4-11-29-20(28)12-15-7-6-10-26(13-15)18-9-8-17(22-16(18)5-2)21-19(14-27)25(3)24-23-21/h4,8-9,15,27H,1,5-7,10-14H2,2-3H3/t15-/m1/s1
InChIKeyJKWBVVBOOVYXJK-OAHLLOKOSA-N
MW399.50 g/mol
LogP2.27
Rot. Bonds8

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

prop-2-enyl 2-[(3R)-1-[2-ethyl-6-[5-(hydroxymethyl)-1-methyltriazol-4-yl]-3-pyridinyl]piperidin-3-yl]acetate (PubChem CID 163681037) has the molecular formula C21H29N5O3 and a molecular weight of 399.50 g/mol. Its IUPAC name is prop-2-enyl 2-[(3R)-1-[2-ethyl-6-[5-(hydroxymethyl)-1-methyltriazol-4-yl]-3-pyridinyl]piperidin-3-yl]acetate.

Molecular Properties

Compound Nameprop-2-enyl 2-[(3R)-1-[2-ethyl-6-[5-(hydroxymethyl)-1-methyltriazol-4-yl]-3-pyridinyl]piperidin-3-yl]acetate
PubChem CID163681037
Molecular FormulaC21H29N5O3
Molecular Weight399.50 g/mol
Exact Mass399.23
IUPAC Nameprop-2-enyl 2-[(3R)-1-[2-ethyl-6-[5-(hydroxymethyl)-1-methyltriazol-4-yl]-3-pyridinyl]piperidin-3-yl]acetate
SMILESC=CCOC(=O)C[C@H]1CCCN(c2ccc(-c3nnn(C)c3CO)nc2CC)C1
InChIInChI=1S/C21H29N5O3/c1-4-11-29-20(28)12-15-7-6-10-26(13-15)18-9-8-17(22-16(18)5-2)21-19(14-27)25(3)24-23-21/h4,8-9,15,27H,1,5-7,10-14H2,2-3H3/t15-/m1/s1
InChIKeyJKWBVVBOOVYXJK-OAHLLOKOSA-N
XLogP2.27
TPSA93.37 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.50
LogP ≤ 52.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze prop-2-enyl 2-[(3R)-1-[2-ethyl-6-[5-(hydroxymethyl)-1-methyltriazol-4-yl]-3-pyridinyl]piperidin-3-yl]acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of prop-2-enyl 2-[(3R)-1-[2-ethyl-6-[5-(hydroxymethyl)-1-methyltriazol-4-yl]-3-pyridinyl]piperidin-3-yl]acetate?
The IUPAC name of prop-2-enyl 2-[(3R)-1-[2-ethyl-6-[5-(hydroxymethyl)-1-methyltriazol-4-yl]-3-pyridinyl]piperidin-3-yl]acetate (CID 163681037) is prop-2-enyl 2-[(3R)-1-[2-ethyl-6-[5-(hydroxymethyl)-1-methyltriazol-4-yl]-3-pyridinyl]piperidin-3-yl]acetate.
What is the SMILES notation for prop-2-enyl 2-[(3R)-1-[2-ethyl-6-[5-(hydroxymethyl)-1-methyltriazol-4-yl]-3-pyridinyl]piperidin-3-yl]acetate?
The canonical SMILES for prop-2-enyl 2-[(3R)-1-[2-ethyl-6-[5-(hydroxymethyl)-1-methyltriazol-4-yl]-3-pyridinyl]piperidin-3-yl]acetate is C=CCOC(=O)C[C@H]1CCCN(c2ccc(-c3nnn(C)c3CO)nc2CC)C1.
What is the InChIKey of prop-2-enyl 2-[(3R)-1-[2-ethyl-6-[5-(hydroxymethyl)-1-methyltriazol-4-yl]-3-pyridinyl]piperidin-3-yl]acetate?
The InChIKey is JKWBVVBOOVYXJK-OAHLLOKOSA-N. The full InChI is InChI=1S/C21H29N5O3/c1-4-11-29-20(28)12-15-7-6-10-26(13-15)18-9-8-17(22-16(18)5-2)21-19(14-27)25(3)24-23-21/h4,8-9,15,27H,1,5-7,10-14H2,2-3H3/t15-/m1/s1.
What are the key properties of prop-2-enyl 2-[(3R)-1-[2-ethyl-6-[5-(hydroxymethyl)-1-methyltriazol-4-yl]-3-pyridinyl]piperidin-3-yl]acetate?
prop-2-enyl 2-[(3R)-1-[2-ethyl-6-[5-(hydroxymethyl)-1-methyltriazol-4-yl]-3-pyridinyl]piperidin-3-yl]acetate has a molecular weight of 399.50 g/mol, XLogP of 2.27, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-enyl 2-[(3R)-1-[2-ethyl-6-[5-(hydroxymethyl)-1-methyltriazol-4-yl]-3-pyridinyl]piperidin-3-yl]acetate is sourced from PubChem (CID 163681037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).