prop-2-enyl 2-[(3R)-1-[6-[5-[(4-chloro-6-cyclobutyl-1,3,5-triazin-2-yl)oxymethyl]-1-methyltriazol-4-yl]-2-ethyl-3-pyridinyl]piperidin-3-yl]acetate

C28H35ClN8O3 — CID 169096215

About prop-2-enyl 2-[(3R)-1-[6-[5-[(4-chloro-6-cyclobutyl-1,3,5-triazin-2-yl)oxymethyl]-1-methyltriazol-4-yl]-2-ethyl-3-pyridinyl]piperidin-3-yl]acetate

prop-2-enyl 2-[(3R)-1-[6-[5-[(4-chloro-6-cyclobutyl-1,3,5-triazin-2-yl)oxymethyl]-1-methyltriazol-4-yl]-2-ethyl-3-pyridinyl]piperidin-3-yl]acetate (PubChem CID 169096215) has the molecular formula C28H35ClN8O3 and a molecular weight of 567.09 g/mol. Its IUPAC name is prop-2-enyl 2-[(3R)-1-[6-[5-[(4-chloro-6-cyclobutyl-1,3,5-triazin-2-yl)oxymethyl]-1-methyltriazol-4-yl]-2-ethyl-3-pyridinyl]piperidin-3-yl]acetate.

Molecular Properties

• Compound Name: prop-2-enyl 2-[(3R)-1-[6-[5-[(4-chloro-6-cyclobutyl-1,3,5-triazin-2-yl)oxymethyl]-1-methyltriazol-4-yl]-2-ethyl-3-pyridinyl]piperidin-3-yl]acetate
• PubChem CID: 169096215
• Molecular Formula: C28H35ClN8O3
• Molecular Weight: 567.09 g/mol
• Exact Mass: 566.25
• IUPAC Name: prop-2-enyl 2-[(3R)-1-[6-[5-[(4-chloro-6-cyclobutyl-1,3,5-triazin-2-yl)oxymethyl]-1-methyltriazol-4-yl]-2-ethyl-3-pyridinyl]piperidin-3-yl]acetate
• SMILES: C=CCOC(=O)C[C@H]1CCCN(c2ccc(-c3nnn(C)c3COc3nc(Cl)nc(C4CCC4)n3)nc2CC)C1
• InChI: InChI=1S/C28H35ClN8O3/c1-4-14-39-24(38)15-18-8-7-13-37(16-18)22-12-11-21(30-20(22)5-2)25-23(36(3)35-34-25)17-40-28-32-26(19-9-6-10-19)31-27(29)33-28/h4,11-12,18-19H,1,5-10,13-17H2,2-3H3/t18-/m1/s1
• InChIKey: SPRNGFYJACLAHH-GOSISDBHSA-N
• XLogP: 4.46
• TPSA: 121.04 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 11
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	567.09
LogP ≤ 5	4.46
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of prop-2-enyl 2-[(3R)-1-[6-[5-[(4-chloro-6-cyclobutyl-1,3,5-triazin-2-yl)oxymethyl]-1-methyltriazol-4-yl]-2-ethyl-3-pyridinyl]piperidin-3-yl]acetate?

The IUPAC name of prop-2-enyl 2-[(3R)-1-[6-[5-[(4-chloro-6-cyclobutyl-1,3,5-triazin-2-yl)oxymethyl]-1-methyltriazol-4-yl]-2-ethyl-3-pyridinyl]piperidin-3-yl]acetate (CID 169096215) is prop-2-enyl 2-[(3R)-1-[6-[5-[(4-chloro-6-cyclobutyl-1,3,5-triazin-2-yl)oxymethyl]-1-methyltriazol-4-yl]-2-ethyl-3-pyridinyl]piperidin-3-yl]acetate.

What is the SMILES notation for prop-2-enyl 2-[(3R)-1-[6-[5-[(4-chloro-6-cyclobutyl-1,3,5-triazin-2-yl)oxymethyl]-1-methyltriazol-4-yl]-2-ethyl-3-pyridinyl]piperidin-3-yl]acetate?

The canonical SMILES for prop-2-enyl 2-[(3R)-1-[6-[5-[(4-chloro-6-cyclobutyl-1,3,5-triazin-2-yl)oxymethyl]-1-methyltriazol-4-yl]-2-ethyl-3-pyridinyl]piperidin-3-yl]acetate is C=CCOC(=O)C[C@H]1CCCN(c2ccc(-c3nnn(C)c3COc3nc(Cl)nc(C4CCC4)n3)nc2CC)C1.

What is the InChIKey of prop-2-enyl 2-[(3R)-1-[6-[5-[(4-chloro-6-cyclobutyl-1,3,5-triazin-2-yl)oxymethyl]-1-methyltriazol-4-yl]-2-ethyl-3-pyridinyl]piperidin-3-yl]acetate?

The InChIKey is SPRNGFYJACLAHH-GOSISDBHSA-N. The full InChI is InChI=1S/C28H35ClN8O3/c1-4-14-39-24(38)15-18-8-7-13-37(16-18)22-12-11-21(30-20(22)5-2)25-23(36(3)35-34-25)17-40-28-32-26(19-9-6-10-19)31-27(29)33-28/h4,11-12,18-19H,1,5-10,13-17H2,2-3H3/t18-/m1/s1.

What are the key properties of prop-2-enyl 2-[(3R)-1-[6-[5-[(4-chloro-6-cyclobutyl-1,3,5-triazin-2-yl)oxymethyl]-1-methyltriazol-4-yl]-2-ethyl-3-pyridinyl]piperidin-3-yl]acetate?

prop-2-enyl 2-[(3R)-1-[6-[5-[(4-chloro-6-cyclobutyl-1,3,5-triazin-2-yl)oxymethyl]-1-methyltriazol-4-yl]-2-ethyl-3-pyridinyl]piperidin-3-yl]acetate has a molecular weight of 567.09 g/mol, XLogP of 4.46, 11 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for prop-2-enyl 2-[(3R)-1-[6-[5-[(4-chloro-6-cyclobutyl-1,3,5-triazin-2-yl)oxymethyl]-1-methyltriazol-4-yl]-2-ethyl-3-pyridinyl]piperidin-3-yl]acetate is sourced from PubChem (CID 169096215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).