6-(azepan-1-ylmethyl)-3-hydroxy-2-[(4-methylpiperazin-1-yl)methyl]pyran-4-one

C18H29N3O3 — CID 91640044

IUPAC6-(azepan-1-ylmethyl)-3-hydroxy-2-[(4-methylpiperazin-1-yl)methyl]pyran-4-one
SMILESCN1CCN(Cc2oc(CN3CCCCCC3)cc(=O)c2O)CC1
InChIInChI=1S/C18H29N3O3/c1-19-8-10-21(11-9-19)14-17-18(23)16(22)12-15(24-17)13-20-6-4-2-3-5-7-20/h12,23H,2-11,13-14H2,1H3
InChIKeyBTWMSGIVCAPXSJ-UHFFFAOYSA-N
MW335.45 g/mol
LogP1.47
Rot. Bonds4

About 6-(azepan-1-ylmethyl)-3-hydroxy-2-[(4-methylpiperazin-1-yl)methyl]pyran-4-one

6-(azepan-1-ylmethyl)-3-hydroxy-2-[(4-methylpiperazin-1-yl)methyl]pyran-4-one (PubChem CID 91640044) has the molecular formula C18H29N3O3 and a molecular weight of 335.45 g/mol. Its IUPAC name is 6-(azepan-1-ylmethyl)-3-hydroxy-2-[(4-methylpiperazin-1-yl)methyl]pyran-4-one.

Molecular Properties

Compound Name6-(azepan-1-ylmethyl)-3-hydroxy-2-[(4-methylpiperazin-1-yl)methyl]pyran-4-one
PubChem CID91640044
Molecular FormulaC18H29N3O3
Molecular Weight335.45 g/mol
Exact Mass335.22
IUPAC Name6-(azepan-1-ylmethyl)-3-hydroxy-2-[(4-methylpiperazin-1-yl)methyl]pyran-4-one
SMILESCN1CCN(Cc2oc(CN3CCCCCC3)cc(=O)c2O)CC1
InChIInChI=1S/C18H29N3O3/c1-19-8-10-21(11-9-19)14-17-18(23)16(22)12-15(24-17)13-20-6-4-2-3-5-7-20/h12,23H,2-11,13-14H2,1H3
InChIKeyBTWMSGIVCAPXSJ-UHFFFAOYSA-N
XLogP1.47
TPSA60.16 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.45
LogP ≤ 51.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

3-hydroxy-2-[(4-methylpiperazin-1-yl)methyl]-6-(morpholin-4-ylmethyl)pyran-4-one
CID 91823693
2-[[4-[(4-bromo-2-fluorophenyl)methyl]piperazin-1-yl]methyl]-3-hydroxy-6-(piperidin-1-ylmethyl)pyran-4-one
CID 139572831
3-hydroxy-2-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-6-(hydroxymethyl)pyran-4-one
CID 1279756
3-hydroxy-6-(morpholin-4-ylmethyl)-2-[[4-(2,2,2-trifluoroethyl)piperazin-1-yl]methyl]pyran-4-one
CID 91821740
3-hydroxy-2-(morpholin-4-ylmethyl)-6-[(4-phenylpiperazin-1-yl)methyl]pyran-4-one
CID 91640157
2-[(4-cyclohexylpiperazin-1-yl)methyl]-3-hydroxy-6-methylpyran-4-one
CID 71591058
3-hydroxy-6-methyl-2-[[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-1-yl]methyl]pyran-4-one
CID 53370772
ethyl 4-[[3-hydroxy-6-(hydroxymethyl)-4-oxopyran-2-yl]methyl]piperazine-1-carboxylate
CID 675464
3-hydroxy-6-methyl-2-[(4-propylpiperidin-1-yl)methyl]pyran-4-one
CID 71591033
6-(chloromethyl)-2-[[4-(2,3-dimethylphenyl)piperazin-1-yl]methyl]-3-hydroxypyran-4-one
CID 73348956
5-(azepan-1-ylmethyl)-2-methylfuran-3-carboxylic acid
CID 43477377
3-hydroxy-6-methyl-2-[[4-(2-methylphenyl)piperazin-1-yl]methyl]pyran-4-one
CID 71590993

Frequently Asked Questions

What is the IUPAC name of 6-(azepan-1-ylmethyl)-3-hydroxy-2-[(4-methylpiperazin-1-yl)methyl]pyran-4-one?
The IUPAC name of 6-(azepan-1-ylmethyl)-3-hydroxy-2-[(4-methylpiperazin-1-yl)methyl]pyran-4-one (CID 91640044) is 6-(azepan-1-ylmethyl)-3-hydroxy-2-[(4-methylpiperazin-1-yl)methyl]pyran-4-one.
What is the SMILES notation for 6-(azepan-1-ylmethyl)-3-hydroxy-2-[(4-methylpiperazin-1-yl)methyl]pyran-4-one?
The canonical SMILES for 6-(azepan-1-ylmethyl)-3-hydroxy-2-[(4-methylpiperazin-1-yl)methyl]pyran-4-one is CN1CCN(Cc2oc(CN3CCCCCC3)cc(=O)c2O)CC1.
What is the InChIKey of 6-(azepan-1-ylmethyl)-3-hydroxy-2-[(4-methylpiperazin-1-yl)methyl]pyran-4-one?
The InChIKey is BTWMSGIVCAPXSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29N3O3/c1-19-8-10-21(11-9-19)14-17-18(23)16(22)12-15(24-17)13-20-6-4-2-3-5-7-20/h12,23H,2-11,13-14H2,1H3.
What are the key properties of 6-(azepan-1-ylmethyl)-3-hydroxy-2-[(4-methylpiperazin-1-yl)methyl]pyran-4-one?
6-(azepan-1-ylmethyl)-3-hydroxy-2-[(4-methylpiperazin-1-yl)methyl]pyran-4-one has a molecular weight of 335.45 g/mol, XLogP of 1.47, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(azepan-1-ylmethyl)-3-hydroxy-2-[(4-methylpiperazin-1-yl)methyl]pyran-4-one is sourced from PubChem (CID 91640044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).