[2-[5-[2-[1-(4-methoxyphenyl)ethylamino]-2-oxoethyl]tetrazol-2-yl]-3,6-dihydro-2H-pyran-6-yl]methyl acetate

C20H25N5O5 — CID 91523344

IUPAC[2-[5-[2-[1-(4-methoxyphenyl)ethylamino]-2-oxoethyl]tetrazol-2-yl]-3,6-dihydro-2H-pyran-6-yl]methyl acetate
SMILESCOc1ccc(C(C)NC(=O)Cc2nnn(C3CC=CC(COC(C)=O)O3)n2)cc1
InChIInChI=1S/C20H25N5O5/c1-13(15-7-9-16(28-3)10-8-15)21-19(27)11-18-22-24-25(23-18)20-6-4-5-17(30-20)12-29-14(2)26/h4-5,7-10,13,17,20H,6,11-12H2,1-3H3,(H,21,27)
InChIKeyPOFJIUMQKCLXLW-UHFFFAOYSA-N
MW415.45 g/mol
LogP1.51
Rot. Bonds8

About [2-[5-[2-[1-(4-methoxyphenyl)ethylamino]-2-oxoethyl]tetrazol-2-yl]-3,6-dihydro-2H-pyran-6-yl]methyl acetate

[2-[5-[2-[1-(4-methoxyphenyl)ethylamino]-2-oxoethyl]tetrazol-2-yl]-3,6-dihydro-2H-pyran-6-yl]methyl acetate (PubChem CID 91523344) has the molecular formula C20H25N5O5 and a molecular weight of 415.45 g/mol. Its IUPAC name is [2-[5-[2-[1-(4-methoxyphenyl)ethylamino]-2-oxoethyl]tetrazol-2-yl]-3,6-dihydro-2H-pyran-6-yl]methyl acetate.

Molecular Properties

Compound Name[2-[5-[2-[1-(4-methoxyphenyl)ethylamino]-2-oxoethyl]tetrazol-2-yl]-3,6-dihydro-2H-pyran-6-yl]methyl acetate
PubChem CID91523344
Molecular FormulaC20H25N5O5
Molecular Weight415.45 g/mol
Exact Mass415.19
IUPAC Name[2-[5-[2-[1-(4-methoxyphenyl)ethylamino]-2-oxoethyl]tetrazol-2-yl]-3,6-dihydro-2H-pyran-6-yl]methyl acetate
SMILESCOc1ccc(C(C)NC(=O)Cc2nnn(C3CC=CC(COC(C)=O)O3)n2)cc1
InChIInChI=1S/C20H25N5O5/c1-13(15-7-9-16(28-3)10-8-15)21-19(27)11-18-22-24-25(23-18)20-6-4-5-17(30-20)12-29-14(2)26/h4-5,7-10,13,17,20H,6,11-12H2,1-3H3,(H,21,27)
InChIKeyPOFJIUMQKCLXLW-UHFFFAOYSA-N
XLogP1.51
TPSA117.46 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.45
LogP ≤ 51.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze [2-[5-[2-[1-(4-methoxyphenyl)ethylamino]-2-oxoethyl]tetrazol-2-yl]-3,6-dihydro-2H-pyran-6-yl]methyl 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 [2-[5-[2-[1-(4-methoxyphenyl)ethylamino]-2-oxoethyl]tetrazol-2-yl]-3,6-dihydro-2H-pyran-6-yl]methyl acetate?
The IUPAC name of [2-[5-[2-[1-(4-methoxyphenyl)ethylamino]-2-oxoethyl]tetrazol-2-yl]-3,6-dihydro-2H-pyran-6-yl]methyl acetate (CID 91523344) is [2-[5-[2-[1-(4-methoxyphenyl)ethylamino]-2-oxoethyl]tetrazol-2-yl]-3,6-dihydro-2H-pyran-6-yl]methyl acetate.
What is the SMILES notation for [2-[5-[2-[1-(4-methoxyphenyl)ethylamino]-2-oxoethyl]tetrazol-2-yl]-3,6-dihydro-2H-pyran-6-yl]methyl acetate?
The canonical SMILES for [2-[5-[2-[1-(4-methoxyphenyl)ethylamino]-2-oxoethyl]tetrazol-2-yl]-3,6-dihydro-2H-pyran-6-yl]methyl acetate is COc1ccc(C(C)NC(=O)Cc2nnn(C3CC=CC(COC(C)=O)O3)n2)cc1.
What is the InChIKey of [2-[5-[2-[1-(4-methoxyphenyl)ethylamino]-2-oxoethyl]tetrazol-2-yl]-3,6-dihydro-2H-pyran-6-yl]methyl acetate?
The InChIKey is POFJIUMQKCLXLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N5O5/c1-13(15-7-9-16(28-3)10-8-15)21-19(27)11-18-22-24-25(23-18)20-6-4-5-17(30-20)12-29-14(2)26/h4-5,7-10,13,17,20H,6,11-12H2,1-3H3,(H,21,27).
What are the key properties of [2-[5-[2-[1-(4-methoxyphenyl)ethylamino]-2-oxoethyl]tetrazol-2-yl]-3,6-dihydro-2H-pyran-6-yl]methyl acetate?
[2-[5-[2-[1-(4-methoxyphenyl)ethylamino]-2-oxoethyl]tetrazol-2-yl]-3,6-dihydro-2H-pyran-6-yl]methyl acetate has a molecular weight of 415.45 g/mol, XLogP of 1.51, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[5-[2-[1-(4-methoxyphenyl)ethylamino]-2-oxoethyl]tetrazol-2-yl]-3,6-dihydro-2H-pyran-6-yl]methyl acetate is sourced from PubChem (CID 91523344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).