3-hydroxy-2-[[4-[(4-methylphenyl)methyl]piperazin-1-yl]methyl]-6-(morpholin-4-ylmethyl)pyran-4-one

C23H31N3O4 — CID 139572898

IUPAC3-hydroxy-2-[[4-[(4-methylphenyl)methyl]piperazin-1-yl]methyl]-6-(morpholin-4-ylmethyl)pyran-4-one
SMILESCc1ccc(CN2CCN(Cc3oc(CN4CCOCC4)cc(=O)c3O)CC2)cc1
InChIInChI=1S/C23H31N3O4/c1-18-2-4-19(5-3-18)15-24-6-8-25(9-7-24)17-22-23(28)21(27)14-20(30-22)16-26-10-12-29-13-11-26/h2-5,14,28H,6-13,15-17H2,1H3
InChIKeyQVRPTKKUGUCTRM-UHFFFAOYSA-N
MW413.52 g/mol
LogP1.80
Rot. Bonds6

About 3-hydroxy-2-[[4-[(4-methylphenyl)methyl]piperazin-1-yl]methyl]-6-(morpholin-4-ylmethyl)pyran-4-one

3-hydroxy-2-[[4-[(4-methylphenyl)methyl]piperazin-1-yl]methyl]-6-(morpholin-4-ylmethyl)pyran-4-one (PubChem CID 139572898) has the molecular formula C23H31N3O4 and a molecular weight of 413.52 g/mol. Its IUPAC name is 3-hydroxy-2-[[4-[(4-methylphenyl)methyl]piperazin-1-yl]methyl]-6-(morpholin-4-ylmethyl)pyran-4-one.

Molecular Properties

Compound Name3-hydroxy-2-[[4-[(4-methylphenyl)methyl]piperazin-1-yl]methyl]-6-(morpholin-4-ylmethyl)pyran-4-one
PubChem CID139572898
Molecular FormulaC23H31N3O4
Molecular Weight413.52 g/mol
Exact Mass413.23
IUPAC Name3-hydroxy-2-[[4-[(4-methylphenyl)methyl]piperazin-1-yl]methyl]-6-(morpholin-4-ylmethyl)pyran-4-one
SMILESCc1ccc(CN2CCN(Cc3oc(CN4CCOCC4)cc(=O)c3O)CC2)cc1
InChIInChI=1S/C23H31N3O4/c1-18-2-4-19(5-3-18)15-24-6-8-25(9-7-24)17-22-23(28)21(27)14-20(30-22)16-26-10-12-29-13-11-26/h2-5,14,28H,6-13,15-17H2,1H3
InChIKeyQVRPTKKUGUCTRM-UHFFFAOYSA-N
XLogP1.80
TPSA69.39 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.52
LogP ≤ 51.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-2-[[4-[(4-methylphenyl)methyl]piperazin-1-yl]methyl]-6-(morpholin-4-ylmethyl)pyran-4-one?
The IUPAC name of 3-hydroxy-2-[[4-[(4-methylphenyl)methyl]piperazin-1-yl]methyl]-6-(morpholin-4-ylmethyl)pyran-4-one (CID 139572898) is 3-hydroxy-2-[[4-[(4-methylphenyl)methyl]piperazin-1-yl]methyl]-6-(morpholin-4-ylmethyl)pyran-4-one.
What is the SMILES notation for 3-hydroxy-2-[[4-[(4-methylphenyl)methyl]piperazin-1-yl]methyl]-6-(morpholin-4-ylmethyl)pyran-4-one?
The canonical SMILES for 3-hydroxy-2-[[4-[(4-methylphenyl)methyl]piperazin-1-yl]methyl]-6-(morpholin-4-ylmethyl)pyran-4-one is Cc1ccc(CN2CCN(Cc3oc(CN4CCOCC4)cc(=O)c3O)CC2)cc1.
What is the InChIKey of 3-hydroxy-2-[[4-[(4-methylphenyl)methyl]piperazin-1-yl]methyl]-6-(morpholin-4-ylmethyl)pyran-4-one?
The InChIKey is QVRPTKKUGUCTRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31N3O4/c1-18-2-4-19(5-3-18)15-24-6-8-25(9-7-24)17-22-23(28)21(27)14-20(30-22)16-26-10-12-29-13-11-26/h2-5,14,28H,6-13,15-17H2,1H3.
What are the key properties of 3-hydroxy-2-[[4-[(4-methylphenyl)methyl]piperazin-1-yl]methyl]-6-(morpholin-4-ylmethyl)pyran-4-one?
3-hydroxy-2-[[4-[(4-methylphenyl)methyl]piperazin-1-yl]methyl]-6-(morpholin-4-ylmethyl)pyran-4-one has a molecular weight of 413.52 g/mol, XLogP of 1.80, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-2-[[4-[(4-methylphenyl)methyl]piperazin-1-yl]methyl]-6-(morpholin-4-ylmethyl)pyran-4-one is sourced from PubChem (CID 139572898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).