N-(oxolan-2-ylmethyl)-2-[4-oxo-6-[(4-phenylpiperazin-1-yl)methyl]pyran-3-yl]oxyacetamide

C23H29N3O5 — CID 18575699

IUPACN-(oxolan-2-ylmethyl)-2-[4-oxo-6-[(4-phenylpiperazin-1-yl)methyl]pyran-3-yl]oxyacetamide
SMILESO=C(COc1coc(CN2CCN(c3ccccc3)CC2)cc1=O)NCC1CCCO1
InChIInChI=1S/C23H29N3O5/c27-21-13-20(15-25-8-10-26(11-9-25)18-5-2-1-3-6-18)30-16-22(21)31-17-23(28)24-14-19-7-4-12-29-19/h1-3,5-6,13,16,19H,4,7-12,14-15,17H2,(H,24,28)
InChIKeyMJPPEZJPGQCDGG-UHFFFAOYSA-N
MW427.50 g/mol
LogP1.64
Rot. Bonds8

About N-(oxolan-2-ylmethyl)-2-[4-oxo-6-[(4-phenylpiperazin-1-yl)methyl]pyran-3-yl]oxyacetamide

N-(oxolan-2-ylmethyl)-2-[4-oxo-6-[(4-phenylpiperazin-1-yl)methyl]pyran-3-yl]oxyacetamide (PubChem CID 18575699) has the molecular formula C23H29N3O5 and a molecular weight of 427.50 g/mol. Its IUPAC name is N-(oxolan-2-ylmethyl)-2-[4-oxo-6-[(4-phenylpiperazin-1-yl)methyl]pyran-3-yl]oxyacetamide.

Molecular Properties

Compound NameN-(oxolan-2-ylmethyl)-2-[4-oxo-6-[(4-phenylpiperazin-1-yl)methyl]pyran-3-yl]oxyacetamide
PubChem CID18575699
Molecular FormulaC23H29N3O5
Molecular Weight427.50 g/mol
Exact Mass427.21
IUPAC NameN-(oxolan-2-ylmethyl)-2-[4-oxo-6-[(4-phenylpiperazin-1-yl)methyl]pyran-3-yl]oxyacetamide
SMILESO=C(COc1coc(CN2CCN(c3ccccc3)CC2)cc1=O)NCC1CCCO1
InChIInChI=1S/C23H29N3O5/c27-21-13-20(15-25-8-10-26(11-9-25)18-5-2-1-3-6-18)30-16-22(21)31-17-23(28)24-14-19-7-4-12-29-19/h1-3,5-6,13,16,19H,4,7-12,14-15,17H2,(H,24,28)
InChIKeyMJPPEZJPGQCDGG-UHFFFAOYSA-N
XLogP1.64
TPSA84.25 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.50
LogP ≤ 51.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-(oxolan-2-ylmethyl)-2-[4-oxo-6-[(4-phenylpiperazin-1-yl)methyl]pyran-3-yl]oxyacetamide?
The IUPAC name of N-(oxolan-2-ylmethyl)-2-[4-oxo-6-[(4-phenylpiperazin-1-yl)methyl]pyran-3-yl]oxyacetamide (CID 18575699) is N-(oxolan-2-ylmethyl)-2-[4-oxo-6-[(4-phenylpiperazin-1-yl)methyl]pyran-3-yl]oxyacetamide.
What is the SMILES notation for N-(oxolan-2-ylmethyl)-2-[4-oxo-6-[(4-phenylpiperazin-1-yl)methyl]pyran-3-yl]oxyacetamide?
The canonical SMILES for N-(oxolan-2-ylmethyl)-2-[4-oxo-6-[(4-phenylpiperazin-1-yl)methyl]pyran-3-yl]oxyacetamide is O=C(COc1coc(CN2CCN(c3ccccc3)CC2)cc1=O)NCC1CCCO1.
What is the InChIKey of N-(oxolan-2-ylmethyl)-2-[4-oxo-6-[(4-phenylpiperazin-1-yl)methyl]pyran-3-yl]oxyacetamide?
The InChIKey is MJPPEZJPGQCDGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N3O5/c27-21-13-20(15-25-8-10-26(11-9-25)18-5-2-1-3-6-18)30-16-22(21)31-17-23(28)24-14-19-7-4-12-29-19/h1-3,5-6,13,16,19H,4,7-12,14-15,17H2,(H,24,28).
What are the key properties of N-(oxolan-2-ylmethyl)-2-[4-oxo-6-[(4-phenylpiperazin-1-yl)methyl]pyran-3-yl]oxyacetamide?
N-(oxolan-2-ylmethyl)-2-[4-oxo-6-[(4-phenylpiperazin-1-yl)methyl]pyran-3-yl]oxyacetamide has a molecular weight of 427.50 g/mol, XLogP of 1.64, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(oxolan-2-ylmethyl)-2-[4-oxo-6-[(4-phenylpiperazin-1-yl)methyl]pyran-3-yl]oxyacetamide is sourced from PubChem (CID 18575699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).