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

C23H31N3O3 — CID 139572830

IUPAC3-hydroxy-2-[[4-[(4-methylphenyl)methyl]piperazin-1-yl]methyl]-6-(pyrrolidin-1-ylmethyl)pyran-4-one
SMILESCc1ccc(CN2CCN(Cc3oc(CN4CCCC4)cc(=O)c3O)CC2)cc1
InChIInChI=1S/C23H31N3O3/c1-18-4-6-19(7-5-18)15-25-10-12-26(13-11-25)17-22-23(28)21(27)14-20(29-22)16-24-8-2-3-9-24/h4-7,14,28H,2-3,8-13,15-17H2,1H3
InChIKeyWKIRQJYZFDIRIV-UHFFFAOYSA-N
MW397.52 g/mol
LogP2.57
Rot. Bonds6

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

3-hydroxy-2-[[4-[(4-methylphenyl)methyl]piperazin-1-yl]methyl]-6-(pyrrolidin-1-ylmethyl)pyran-4-one (PubChem CID 139572830) has the molecular formula C23H31N3O3 and a molecular weight of 397.52 g/mol. Its IUPAC name is 3-hydroxy-2-[[4-[(4-methylphenyl)methyl]piperazin-1-yl]methyl]-6-(pyrrolidin-1-ylmethyl)pyran-4-one.

Molecular Properties

Compound Name3-hydroxy-2-[[4-[(4-methylphenyl)methyl]piperazin-1-yl]methyl]-6-(pyrrolidin-1-ylmethyl)pyran-4-one
PubChem CID139572830
Molecular FormulaC23H31N3O3
Molecular Weight397.52 g/mol
Exact Mass397.24
IUPAC Name3-hydroxy-2-[[4-[(4-methylphenyl)methyl]piperazin-1-yl]methyl]-6-(pyrrolidin-1-ylmethyl)pyran-4-one
SMILESCc1ccc(CN2CCN(Cc3oc(CN4CCCC4)cc(=O)c3O)CC2)cc1
InChIInChI=1S/C23H31N3O3/c1-18-4-6-19(7-5-18)15-25-10-12-26(13-11-25)17-22-23(28)21(27)14-20(29-22)16-24-8-2-3-9-24/h4-7,14,28H,2-3,8-13,15-17H2,1H3
InChIKeyWKIRQJYZFDIRIV-UHFFFAOYSA-N
XLogP2.57
TPSA60.16 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.52
LogP ≤ 52.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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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-(pyrrolidin-1-ylmethyl)pyran-4-one?
The IUPAC name of 3-hydroxy-2-[[4-[(4-methylphenyl)methyl]piperazin-1-yl]methyl]-6-(pyrrolidin-1-ylmethyl)pyran-4-one (CID 139572830) is 3-hydroxy-2-[[4-[(4-methylphenyl)methyl]piperazin-1-yl]methyl]-6-(pyrrolidin-1-ylmethyl)pyran-4-one.
What is the SMILES notation for 3-hydroxy-2-[[4-[(4-methylphenyl)methyl]piperazin-1-yl]methyl]-6-(pyrrolidin-1-ylmethyl)pyran-4-one?
The canonical SMILES for 3-hydroxy-2-[[4-[(4-methylphenyl)methyl]piperazin-1-yl]methyl]-6-(pyrrolidin-1-ylmethyl)pyran-4-one is Cc1ccc(CN2CCN(Cc3oc(CN4CCCC4)cc(=O)c3O)CC2)cc1.
What is the InChIKey of 3-hydroxy-2-[[4-[(4-methylphenyl)methyl]piperazin-1-yl]methyl]-6-(pyrrolidin-1-ylmethyl)pyran-4-one?
The InChIKey is WKIRQJYZFDIRIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31N3O3/c1-18-4-6-19(7-5-18)15-25-10-12-26(13-11-25)17-22-23(28)21(27)14-20(29-22)16-24-8-2-3-9-24/h4-7,14,28H,2-3,8-13,15-17H2,1H3.
What are the key properties of 3-hydroxy-2-[[4-[(4-methylphenyl)methyl]piperazin-1-yl]methyl]-6-(pyrrolidin-1-ylmethyl)pyran-4-one?
3-hydroxy-2-[[4-[(4-methylphenyl)methyl]piperazin-1-yl]methyl]-6-(pyrrolidin-1-ylmethyl)pyran-4-one has a molecular weight of 397.52 g/mol, XLogP of 2.57, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-2-[[4-[(4-methylphenyl)methyl]piperazin-1-yl]methyl]-6-(pyrrolidin-1-ylmethyl)pyran-4-one is sourced from PubChem (CID 139572830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).