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

C27H36N8O3 — CID 175461648

IUPACethyl 2-[1-[6-[5-[(4-cyclobutyl-1,3,5-triazin-2-yl)oxymethyl]-1-methyltriazol-4-yl]-2-ethyl-3-pyridinyl]piperidin-3-yl]acetate
SMILESCCOC(=O)CC1CCCN(c2ccc(-c3nnn(C)c3COc3ncnc(C4CCC4)n3)nc2CC)C1
InChIInChI=1S/C27H36N8O3/c1-4-20-22(35-13-7-8-18(15-35)14-24(36)37-5-2)12-11-21(30-20)25-23(34(3)33-32-25)16-38-27-29-17-28-26(31-27)19-9-6-10-19/h11-12,17-19H,4-10,13-16H2,1-3H3
InChIKeyLVOAIHOHPIYAKC-UHFFFAOYSA-N
MW520.64 g/mol
LogP3.64
Rot. Bonds10

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

ethyl 2-[1-[6-[5-[(4-cyclobutyl-1,3,5-triazin-2-yl)oxymethyl]-1-methyltriazol-4-yl]-2-ethyl-3-pyridinyl]piperidin-3-yl]acetate (PubChem CID 175461648) has the molecular formula C27H36N8O3 and a molecular weight of 520.64 g/mol. Its IUPAC name is ethyl 2-[1-[6-[5-[(4-cyclobutyl-1,3,5-triazin-2-yl)oxymethyl]-1-methyltriazol-4-yl]-2-ethyl-3-pyridinyl]piperidin-3-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[1-[6-[5-[(4-cyclobutyl-1,3,5-triazin-2-yl)oxymethyl]-1-methyltriazol-4-yl]-2-ethyl-3-pyridinyl]piperidin-3-yl]acetate
PubChem CID175461648
Molecular FormulaC27H36N8O3
Molecular Weight520.64 g/mol
Exact Mass520.29
IUPAC Nameethyl 2-[1-[6-[5-[(4-cyclobutyl-1,3,5-triazin-2-yl)oxymethyl]-1-methyltriazol-4-yl]-2-ethyl-3-pyridinyl]piperidin-3-yl]acetate
SMILESCCOC(=O)CC1CCCN(c2ccc(-c3nnn(C)c3COc3ncnc(C4CCC4)n3)nc2CC)C1
InChIInChI=1S/C27H36N8O3/c1-4-20-22(35-13-7-8-18(15-35)14-24(36)37-5-2)12-11-21(30-20)25-23(34(3)33-32-25)16-38-27-29-17-28-26(31-27)19-9-6-10-19/h11-12,17-19H,4-10,13-16H2,1-3H3
InChIKeyLVOAIHOHPIYAKC-UHFFFAOYSA-N
XLogP3.64
TPSA121.04 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.64
LogP ≤ 53.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Analyze ethyl 2-[1-[6-[5-[(4-cyclobutyl-1,3,5-triazin-2-yl)oxymethyl]-1-methyltriazol-4-yl]-2-ethyl-3-pyridinyl]piperidin-3-yl]acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[1-[6-[5-[(4-cyclobutyl-1,3,5-triazin-2-yl)oxymethyl]-1-methyltriazol-4-yl]-2-ethyl-3-pyridinyl]piperidin-3-yl]acetate?
The IUPAC name of ethyl 2-[1-[6-[5-[(4-cyclobutyl-1,3,5-triazin-2-yl)oxymethyl]-1-methyltriazol-4-yl]-2-ethyl-3-pyridinyl]piperidin-3-yl]acetate (CID 175461648) is ethyl 2-[1-[6-[5-[(4-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 ethyl 2-[1-[6-[5-[(4-cyclobutyl-1,3,5-triazin-2-yl)oxymethyl]-1-methyltriazol-4-yl]-2-ethyl-3-pyridinyl]piperidin-3-yl]acetate?
The canonical SMILES for ethyl 2-[1-[6-[5-[(4-cyclobutyl-1,3,5-triazin-2-yl)oxymethyl]-1-methyltriazol-4-yl]-2-ethyl-3-pyridinyl]piperidin-3-yl]acetate is CCOC(=O)CC1CCCN(c2ccc(-c3nnn(C)c3COc3ncnc(C4CCC4)n3)nc2CC)C1.
What is the InChIKey of ethyl 2-[1-[6-[5-[(4-cyclobutyl-1,3,5-triazin-2-yl)oxymethyl]-1-methyltriazol-4-yl]-2-ethyl-3-pyridinyl]piperidin-3-yl]acetate?
The InChIKey is LVOAIHOHPIYAKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H36N8O3/c1-4-20-22(35-13-7-8-18(15-35)14-24(36)37-5-2)12-11-21(30-20)25-23(34(3)33-32-25)16-38-27-29-17-28-26(31-27)19-9-6-10-19/h11-12,17-19H,4-10,13-16H2,1-3H3.
What are the key properties of ethyl 2-[1-[6-[5-[(4-cyclobutyl-1,3,5-triazin-2-yl)oxymethyl]-1-methyltriazol-4-yl]-2-ethyl-3-pyridinyl]piperidin-3-yl]acetate?
ethyl 2-[1-[6-[5-[(4-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 520.64 g/mol, XLogP of 3.64, 10 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[1-[6-[5-[(4-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 175461648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).