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

C28H37N7O3 — CID 162729968

IUPACethyl 2-[(3R)-1-[6-[5-[(4-cyclobutylpyrimidin-2-yl)oxymethyl]-1-methyltriazol-4-yl]-2-ethyl-3-pyridinyl]piperidin-3-yl]acetate
SMILESCCOC(=O)C[C@H]1CCCN(c2ccc(-c3nnn(C)c3COc3nccc(C4CCC4)n3)nc2CC)C1
InChIInChI=1S/C28H37N7O3/c1-4-21-24(35-15-7-8-19(17-35)16-26(36)37-5-2)12-11-23(30-21)27-25(34(3)33-32-27)18-38-28-29-14-13-22(31-28)20-9-6-10-20/h11-14,19-20H,4-10,15-18H2,1-3H3/t19-/m1/s1
InChIKeyYRKYPKFWZPPNKN-LJQANCHMSA-N
MW519.65 g/mol
LogP4.25
Rot. Bonds10

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

ethyl 2-[(3R)-1-[6-[5-[(4-cyclobutylpyrimidin-2-yl)oxymethyl]-1-methyltriazol-4-yl]-2-ethyl-3-pyridinyl]piperidin-3-yl]acetate (PubChem CID 162729968) has the molecular formula C28H37N7O3 and a molecular weight of 519.65 g/mol. Its IUPAC name is ethyl 2-[(3R)-1-[6-[5-[(4-cyclobutylpyrimidin-2-yl)oxymethyl]-1-methyltriazol-4-yl]-2-ethyl-3-pyridinyl]piperidin-3-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[(3R)-1-[6-[5-[(4-cyclobutylpyrimidin-2-yl)oxymethyl]-1-methyltriazol-4-yl]-2-ethyl-3-pyridinyl]piperidin-3-yl]acetate
PubChem CID162729968
Molecular FormulaC28H37N7O3
Molecular Weight519.65 g/mol
Exact Mass519.30
IUPAC Nameethyl 2-[(3R)-1-[6-[5-[(4-cyclobutylpyrimidin-2-yl)oxymethyl]-1-methyltriazol-4-yl]-2-ethyl-3-pyridinyl]piperidin-3-yl]acetate
SMILESCCOC(=O)C[C@H]1CCCN(c2ccc(-c3nnn(C)c3COc3nccc(C4CCC4)n3)nc2CC)C1
InChIInChI=1S/C28H37N7O3/c1-4-21-24(35-15-7-8-19(17-35)16-26(36)37-5-2)12-11-23(30-21)27-25(34(3)33-32-27)18-38-28-29-14-13-22(31-28)20-9-6-10-20/h11-14,19-20H,4-10,15-18H2,1-3H3/t19-/m1/s1
InChIKeyYRKYPKFWZPPNKN-LJQANCHMSA-N
XLogP4.25
TPSA108.15 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500519.65
LogP ≤ 54.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(3R)-1-[6-[5-[(4-cyclobutylpyrimidin-2-yl)oxymethyl]-1-methyltriazol-4-yl]-2-ethyl-3-pyridinyl]piperidin-3-yl]acetate?
The IUPAC name of ethyl 2-[(3R)-1-[6-[5-[(4-cyclobutylpyrimidin-2-yl)oxymethyl]-1-methyltriazol-4-yl]-2-ethyl-3-pyridinyl]piperidin-3-yl]acetate (CID 162729968) is ethyl 2-[(3R)-1-[6-[5-[(4-cyclobutylpyrimidin-2-yl)oxymethyl]-1-methyltriazol-4-yl]-2-ethyl-3-pyridinyl]piperidin-3-yl]acetate.
What is the SMILES notation for ethyl 2-[(3R)-1-[6-[5-[(4-cyclobutylpyrimidin-2-yl)oxymethyl]-1-methyltriazol-4-yl]-2-ethyl-3-pyridinyl]piperidin-3-yl]acetate?
The canonical SMILES for ethyl 2-[(3R)-1-[6-[5-[(4-cyclobutylpyrimidin-2-yl)oxymethyl]-1-methyltriazol-4-yl]-2-ethyl-3-pyridinyl]piperidin-3-yl]acetate is CCOC(=O)C[C@H]1CCCN(c2ccc(-c3nnn(C)c3COc3nccc(C4CCC4)n3)nc2CC)C1.
What is the InChIKey of ethyl 2-[(3R)-1-[6-[5-[(4-cyclobutylpyrimidin-2-yl)oxymethyl]-1-methyltriazol-4-yl]-2-ethyl-3-pyridinyl]piperidin-3-yl]acetate?
The InChIKey is YRKYPKFWZPPNKN-LJQANCHMSA-N. The full InChI is InChI=1S/C28H37N7O3/c1-4-21-24(35-15-7-8-19(17-35)16-26(36)37-5-2)12-11-23(30-21)27-25(34(3)33-32-27)18-38-28-29-14-13-22(31-28)20-9-6-10-20/h11-14,19-20H,4-10,15-18H2,1-3H3/t19-/m1/s1.
What are the key properties of ethyl 2-[(3R)-1-[6-[5-[(4-cyclobutylpyrimidin-2-yl)oxymethyl]-1-methyltriazol-4-yl]-2-ethyl-3-pyridinyl]piperidin-3-yl]acetate?
ethyl 2-[(3R)-1-[6-[5-[(4-cyclobutylpyrimidin-2-yl)oxymethyl]-1-methyltriazol-4-yl]-2-ethyl-3-pyridinyl]piperidin-3-yl]acetate has a molecular weight of 519.65 g/mol, XLogP of 4.25, 10 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(3R)-1-[6-[5-[(4-cyclobutylpyrimidin-2-yl)oxymethyl]-1-methyltriazol-4-yl]-2-ethyl-3-pyridinyl]piperidin-3-yl]acetate is sourced from PubChem (CID 162729968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).