2-[6-[[4-(3-chlorophenyl)piperazin-1-yl]methyl]-4-oxopyran-3-yl]oxy-N-cyclopentylacetamide

C23H28ClN3O4 — CID 16810496

IUPAC2-[6-[[4-(3-chlorophenyl)piperazin-1-yl]methyl]-4-oxopyran-3-yl]oxy-N-cyclopentylacetamide
SMILESO=C(COc1coc(CN2CCN(c3cccc(Cl)c3)CC2)cc1=O)NC1CCCC1
InChIInChI=1S/C23H28ClN3O4/c24-17-4-3-7-19(12-17)27-10-8-26(9-11-27)14-20-13-21(28)22(15-30-20)31-16-23(29)25-18-5-1-2-6-18/h3-4,7,12-13,15,18H,1-2,5-6,8-11,14,16H2,(H,25,29)
InChIKeyQDUGRFWHEYHZAS-UHFFFAOYSA-N
MW445.95 g/mol
LogP3.05
Rot. Bonds7

About 2-[6-[[4-(3-chlorophenyl)piperazin-1-yl]methyl]-4-oxopyran-3-yl]oxy-N-cyclopentylacetamide

2-[6-[[4-(3-chlorophenyl)piperazin-1-yl]methyl]-4-oxopyran-3-yl]oxy-N-cyclopentylacetamide (PubChem CID 16810496) has the molecular formula C23H28ClN3O4 and a molecular weight of 445.95 g/mol. Its IUPAC name is 2-[6-[[4-(3-chlorophenyl)piperazin-1-yl]methyl]-4-oxopyran-3-yl]oxy-N-cyclopentylacetamide.

Molecular Properties

Compound Name2-[6-[[4-(3-chlorophenyl)piperazin-1-yl]methyl]-4-oxopyran-3-yl]oxy-N-cyclopentylacetamide
PubChem CID16810496
Molecular FormulaC23H28ClN3O4
Molecular Weight445.95 g/mol
Exact Mass445.18
IUPAC Name2-[6-[[4-(3-chlorophenyl)piperazin-1-yl]methyl]-4-oxopyran-3-yl]oxy-N-cyclopentylacetamide
SMILESO=C(COc1coc(CN2CCN(c3cccc(Cl)c3)CC2)cc1=O)NC1CCCC1
InChIInChI=1S/C23H28ClN3O4/c24-17-4-3-7-19(12-17)27-10-8-26(9-11-27)14-20-13-21(28)22(15-30-20)31-16-23(29)25-18-5-1-2-6-18/h3-4,7,12-13,15,18H,1-2,5-6,8-11,14,16H2,(H,25,29)
InChIKeyQDUGRFWHEYHZAS-UHFFFAOYSA-N
XLogP3.05
TPSA75.02 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.95
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[6-[[4-(3-chlorophenyl)piperazin-1-yl]methyl]-4-oxopyran-3-yl]oxy-N-cyclopentylacetamide?
The IUPAC name of 2-[6-[[4-(3-chlorophenyl)piperazin-1-yl]methyl]-4-oxopyran-3-yl]oxy-N-cyclopentylacetamide (CID 16810496) is 2-[6-[[4-(3-chlorophenyl)piperazin-1-yl]methyl]-4-oxopyran-3-yl]oxy-N-cyclopentylacetamide.
What is the SMILES notation for 2-[6-[[4-(3-chlorophenyl)piperazin-1-yl]methyl]-4-oxopyran-3-yl]oxy-N-cyclopentylacetamide?
The canonical SMILES for 2-[6-[[4-(3-chlorophenyl)piperazin-1-yl]methyl]-4-oxopyran-3-yl]oxy-N-cyclopentylacetamide is O=C(COc1coc(CN2CCN(c3cccc(Cl)c3)CC2)cc1=O)NC1CCCC1.
What is the InChIKey of 2-[6-[[4-(3-chlorophenyl)piperazin-1-yl]methyl]-4-oxopyran-3-yl]oxy-N-cyclopentylacetamide?
The InChIKey is QDUGRFWHEYHZAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28ClN3O4/c24-17-4-3-7-19(12-17)27-10-8-26(9-11-27)14-20-13-21(28)22(15-30-20)31-16-23(29)25-18-5-1-2-6-18/h3-4,7,12-13,15,18H,1-2,5-6,8-11,14,16H2,(H,25,29).
What are the key properties of 2-[6-[[4-(3-chlorophenyl)piperazin-1-yl]methyl]-4-oxopyran-3-yl]oxy-N-cyclopentylacetamide?
2-[6-[[4-(3-chlorophenyl)piperazin-1-yl]methyl]-4-oxopyran-3-yl]oxy-N-cyclopentylacetamide has a molecular weight of 445.95 g/mol, XLogP of 3.05, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-[[4-(3-chlorophenyl)piperazin-1-yl]methyl]-4-oxopyran-3-yl]oxy-N-cyclopentylacetamide is sourced from PubChem (CID 16810496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).