2,6-bis(azepan-1-ylmethyl)-3-hydroxy-1-methylpyridin-4-one

C20H33N3O2 — CID 71706988

IUPAC2,6-bis(azepan-1-ylmethyl)-3-hydroxy-1-methylpyridin-4-one
SMILESCn1c(CN2CCCCCC2)cc(=O)c(O)c1CN1CCCCCC1
InChIInChI=1S/C20H33N3O2/c1-21-17(15-22-10-6-2-3-7-11-22)14-19(24)20(25)18(21)16-23-12-8-4-5-9-13-23/h14,25H,2-13,15-16H2,1H3
InChIKeySZFMBFJAMWSFSP-UHFFFAOYSA-N
MW347.50 g/mol
LogP2.84
Rot. Bonds4

About 2,6-bis(azepan-1-ylmethyl)-3-hydroxy-1-methylpyridin-4-one

2,6-bis(azepan-1-ylmethyl)-3-hydroxy-1-methylpyridin-4-one (PubChem CID 71706988) has the molecular formula C20H33N3O2 and a molecular weight of 347.50 g/mol. Its IUPAC name is 2,6-bis(azepan-1-ylmethyl)-3-hydroxy-1-methylpyridin-4-one.

Molecular Properties

Compound Name2,6-bis(azepan-1-ylmethyl)-3-hydroxy-1-methylpyridin-4-one
PubChem CID71706988
Molecular FormulaC20H33N3O2
Molecular Weight347.50 g/mol
Exact Mass347.26
IUPAC Name2,6-bis(azepan-1-ylmethyl)-3-hydroxy-1-methylpyridin-4-one
SMILESCn1c(CN2CCCCCC2)cc(=O)c(O)c1CN1CCCCCC1
InChIInChI=1S/C20H33N3O2/c1-21-17(15-22-10-6-2-3-7-11-22)14-19(24)20(25)18(21)16-23-12-8-4-5-9-13-23/h14,25H,2-13,15-16H2,1H3
InChIKeySZFMBFJAMWSFSP-UHFFFAOYSA-N
XLogP2.84
TPSA48.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.50
LogP ≤ 52.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2,6-bis(azepan-1-ylmethyl)-3-hydroxy-1-methylpyridin-4-one?
The IUPAC name of 2,6-bis(azepan-1-ylmethyl)-3-hydroxy-1-methylpyridin-4-one (CID 71706988) is 2,6-bis(azepan-1-ylmethyl)-3-hydroxy-1-methylpyridin-4-one.
What is the SMILES notation for 2,6-bis(azepan-1-ylmethyl)-3-hydroxy-1-methylpyridin-4-one?
The canonical SMILES for 2,6-bis(azepan-1-ylmethyl)-3-hydroxy-1-methylpyridin-4-one is Cn1c(CN2CCCCCC2)cc(=O)c(O)c1CN1CCCCCC1.
What is the InChIKey of 2,6-bis(azepan-1-ylmethyl)-3-hydroxy-1-methylpyridin-4-one?
The InChIKey is SZFMBFJAMWSFSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H33N3O2/c1-21-17(15-22-10-6-2-3-7-11-22)14-19(24)20(25)18(21)16-23-12-8-4-5-9-13-23/h14,25H,2-13,15-16H2,1H3.
What are the key properties of 2,6-bis(azepan-1-ylmethyl)-3-hydroxy-1-methylpyridin-4-one?
2,6-bis(azepan-1-ylmethyl)-3-hydroxy-1-methylpyridin-4-one has a molecular weight of 347.50 g/mol, XLogP of 2.84, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-bis(azepan-1-ylmethyl)-3-hydroxy-1-methylpyridin-4-one is sourced from PubChem (CID 71706988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).