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

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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).