5-(azepan-1-ylmethyl)-4-hydroxy-3-(morpholin-4-ylmethyl)pyran-2-one

C17H26N2O4 — CID 71701165

IUPAC5-(azepan-1-ylmethyl)-4-hydroxy-3-(morpholin-4-ylmethyl)pyran-2-one
SMILESO=c1occ(CN2CCCCCC2)c(O)c1CN1CCOCC1
InChIInChI=1S/C17H26N2O4/c20-16-14(11-18-5-3-1-2-4-6-18)13-23-17(21)15(16)12-19-7-9-22-10-8-19/h13,20H,1-12H2
InChIKeyRIAQKFCLRUMTLO-UHFFFAOYSA-N
MW322.41 g/mol
LogP1.55
Rot. Bonds4

About 5-(azepan-1-ylmethyl)-4-hydroxy-3-(morpholin-4-ylmethyl)pyran-2-one

5-(azepan-1-ylmethyl)-4-hydroxy-3-(morpholin-4-ylmethyl)pyran-2-one (PubChem CID 71701165) has the molecular formula C17H26N2O4 and a molecular weight of 322.41 g/mol. Its IUPAC name is 5-(azepan-1-ylmethyl)-4-hydroxy-3-(morpholin-4-ylmethyl)pyran-2-one.

Molecular Properties

Compound Name5-(azepan-1-ylmethyl)-4-hydroxy-3-(morpholin-4-ylmethyl)pyran-2-one
PubChem CID71701165
Molecular FormulaC17H26N2O4
Molecular Weight322.41 g/mol
Exact Mass322.19
IUPAC Name5-(azepan-1-ylmethyl)-4-hydroxy-3-(morpholin-4-ylmethyl)pyran-2-one
SMILESO=c1occ(CN2CCCCCC2)c(O)c1CN1CCOCC1
InChIInChI=1S/C17H26N2O4/c20-16-14(11-18-5-3-1-2-4-6-18)13-23-17(21)15(16)12-19-7-9-22-10-8-19/h13,20H,1-12H2
InChIKeyRIAQKFCLRUMTLO-UHFFFAOYSA-N
XLogP1.55
TPSA66.15 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.41
LogP ≤ 51.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

3-[[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]methyl]-4-hydroxy-5-(piperidin-1-ylmethyl)pyran-2-one
CID 71708631
4-hydroxy-3-[[4-(2-phenoxyethyl)piperazin-1-yl]methyl]-5-(piperidin-1-ylmethyl)pyran-2-one
CID 91639377
3-(azepan-1-ylmethyl)-4-hydroxy-5-[[4-(3-methoxyphenyl)piperazin-1-yl]methyl]pyran-2-one
CID 71700964
2-(morpholin-4-ylmethyl)-5-(piperidin-1-ylmethyl)benzene-1,4-diol
CID 90293198
3,5-bis(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-4-hydroxypyran-2-one
CID 71754396
5-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-4-hydroxy-3-[(4-phenylpiperazin-1-yl)methyl]pyran-2-one
CID 71708767
3-amino-2,4,6-tris(morpholin-4-ylmethyl)phenol
CID 139658917
5-[[4-(4-chlorophenyl)piperazin-1-yl]methyl]-3-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-4-hydroxypyran-2-one
CID 71701859
2,4-bis(morpholin-4-ylmethyl)-6-(1,4-oxazepan-4-ylmethyl)phenol
CID 144964322
6-hydroxy-3-(piperidin-1-ylmethyl)chromen-4-one
CID 11978440
5-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-4-hydroxy-3-[[(3R)-3-phenylpyrrolidin-1-yl]methyl]pyran-2-one
CID 98207289
5-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-4-hydroxy-3-[[4-(3-phenylprop-2-enyl)piperazin-1-yl]methyl]pyran-2-one
CID 71829680

Frequently Asked Questions

What is the IUPAC name of 5-(azepan-1-ylmethyl)-4-hydroxy-3-(morpholin-4-ylmethyl)pyran-2-one?
The IUPAC name of 5-(azepan-1-ylmethyl)-4-hydroxy-3-(morpholin-4-ylmethyl)pyran-2-one (CID 71701165) is 5-(azepan-1-ylmethyl)-4-hydroxy-3-(morpholin-4-ylmethyl)pyran-2-one.
What is the SMILES notation for 5-(azepan-1-ylmethyl)-4-hydroxy-3-(morpholin-4-ylmethyl)pyran-2-one?
The canonical SMILES for 5-(azepan-1-ylmethyl)-4-hydroxy-3-(morpholin-4-ylmethyl)pyran-2-one is O=c1occ(CN2CCCCCC2)c(O)c1CN1CCOCC1.
What is the InChIKey of 5-(azepan-1-ylmethyl)-4-hydroxy-3-(morpholin-4-ylmethyl)pyran-2-one?
The InChIKey is RIAQKFCLRUMTLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N2O4/c20-16-14(11-18-5-3-1-2-4-6-18)13-23-17(21)15(16)12-19-7-9-22-10-8-19/h13,20H,1-12H2.
What are the key properties of 5-(azepan-1-ylmethyl)-4-hydroxy-3-(morpholin-4-ylmethyl)pyran-2-one?
5-(azepan-1-ylmethyl)-4-hydroxy-3-(morpholin-4-ylmethyl)pyran-2-one has a molecular weight of 322.41 g/mol, XLogP of 1.55, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(azepan-1-ylmethyl)-4-hydroxy-3-(morpholin-4-ylmethyl)pyran-2-one is sourced from PubChem (CID 71701165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).