2-[6-[(4-benzylpiperazin-1-yl)methyl]-4-oxopyran-3-yl]oxy-N-(oxolan-2-ylmethyl)acetamide

C24H31N3O5 — CID 18575697

IUPAC2-[6-[(4-benzylpiperazin-1-yl)methyl]-4-oxopyran-3-yl]oxy-N-(oxolan-2-ylmethyl)acetamide
SMILESO=C(COc1coc(CN2CCN(Cc3ccccc3)CC2)cc1=O)NCC1CCCO1
InChIInChI=1S/C24H31N3O5/c28-22-13-21(16-27-10-8-26(9-11-27)15-19-5-2-1-3-6-19)31-17-23(22)32-18-24(29)25-14-20-7-4-12-30-20/h1-3,5-6,13,17,20H,4,7-12,14-16,18H2,(H,25,29)
InChIKeyOASPQPUCNUZCFS-UHFFFAOYSA-N
MW441.53 g/mol
LogP1.63
Rot. Bonds9

About 2-[6-[(4-benzylpiperazin-1-yl)methyl]-4-oxopyran-3-yl]oxy-N-(oxolan-2-ylmethyl)acetamide

2-[6-[(4-benzylpiperazin-1-yl)methyl]-4-oxopyran-3-yl]oxy-N-(oxolan-2-ylmethyl)acetamide (PubChem CID 18575697) has the molecular formula C24H31N3O5 and a molecular weight of 441.53 g/mol. Its IUPAC name is 2-[6-[(4-benzylpiperazin-1-yl)methyl]-4-oxopyran-3-yl]oxy-N-(oxolan-2-ylmethyl)acetamide.

Molecular Properties

Compound Name2-[6-[(4-benzylpiperazin-1-yl)methyl]-4-oxopyran-3-yl]oxy-N-(oxolan-2-ylmethyl)acetamide
PubChem CID18575697
Molecular FormulaC24H31N3O5
Molecular Weight441.53 g/mol
Exact Mass441.23
IUPAC Name2-[6-[(4-benzylpiperazin-1-yl)methyl]-4-oxopyran-3-yl]oxy-N-(oxolan-2-ylmethyl)acetamide
SMILESO=C(COc1coc(CN2CCN(Cc3ccccc3)CC2)cc1=O)NCC1CCCO1
InChIInChI=1S/C24H31N3O5/c28-22-13-21(16-27-10-8-26(9-11-27)15-19-5-2-1-3-6-19)31-17-23(22)32-18-24(29)25-14-20-7-4-12-30-20/h1-3,5-6,13,17,20H,4,7-12,14-16,18H2,(H,25,29)
InChIKeyOASPQPUCNUZCFS-UHFFFAOYSA-N
XLogP1.63
TPSA84.25 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.53
LogP ≤ 51.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[6-[(4-benzylpiperazin-1-yl)methyl]-4-oxopyran-3-yl]oxy-N-(oxolan-2-ylmethyl)acetamide?
The IUPAC name of 2-[6-[(4-benzylpiperazin-1-yl)methyl]-4-oxopyran-3-yl]oxy-N-(oxolan-2-ylmethyl)acetamide (CID 18575697) is 2-[6-[(4-benzylpiperazin-1-yl)methyl]-4-oxopyran-3-yl]oxy-N-(oxolan-2-ylmethyl)acetamide.
What is the SMILES notation for 2-[6-[(4-benzylpiperazin-1-yl)methyl]-4-oxopyran-3-yl]oxy-N-(oxolan-2-ylmethyl)acetamide?
The canonical SMILES for 2-[6-[(4-benzylpiperazin-1-yl)methyl]-4-oxopyran-3-yl]oxy-N-(oxolan-2-ylmethyl)acetamide is O=C(COc1coc(CN2CCN(Cc3ccccc3)CC2)cc1=O)NCC1CCCO1.
What is the InChIKey of 2-[6-[(4-benzylpiperazin-1-yl)methyl]-4-oxopyran-3-yl]oxy-N-(oxolan-2-ylmethyl)acetamide?
The InChIKey is OASPQPUCNUZCFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31N3O5/c28-22-13-21(16-27-10-8-26(9-11-27)15-19-5-2-1-3-6-19)31-17-23(22)32-18-24(29)25-14-20-7-4-12-30-20/h1-3,5-6,13,17,20H,4,7-12,14-16,18H2,(H,25,29).
What are the key properties of 2-[6-[(4-benzylpiperazin-1-yl)methyl]-4-oxopyran-3-yl]oxy-N-(oxolan-2-ylmethyl)acetamide?
2-[6-[(4-benzylpiperazin-1-yl)methyl]-4-oxopyran-3-yl]oxy-N-(oxolan-2-ylmethyl)acetamide has a molecular weight of 441.53 g/mol, XLogP of 1.63, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-[(4-benzylpiperazin-1-yl)methyl]-4-oxopyran-3-yl]oxy-N-(oxolan-2-ylmethyl)acetamide is sourced from PubChem (CID 18575697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).