3-(azepan-1-ylmethyl)-4-hydroxy-5-[[4-(3-methoxyphenyl)piperazin-1-yl]methyl]pyran-2-one

C24H33N3O4 — CID 71700964

IUPAC3-(azepan-1-ylmethyl)-4-hydroxy-5-[[4-(3-methoxyphenyl)piperazin-1-yl]methyl]pyran-2-one
SMILESCOc1cccc(N2CCN(Cc3coc(=O)c(CN4CCCCCC4)c3O)CC2)c1
InChIInChI=1S/C24H33N3O4/c1-30-21-8-6-7-20(15-21)27-13-11-26(12-14-27)16-19-18-31-24(29)22(23(19)28)17-25-9-4-2-3-5-10-25/h6-8,15,18,28H,2-5,9-14,16-17H2,1H3
InChIKeyOBXAVGAYKUXWDZ-UHFFFAOYSA-N
MW427.55 g/mol
LogP3.05
Rot. Bonds6

About 3-(azepan-1-ylmethyl)-4-hydroxy-5-[[4-(3-methoxyphenyl)piperazin-1-yl]methyl]pyran-2-one

3-(azepan-1-ylmethyl)-4-hydroxy-5-[[4-(3-methoxyphenyl)piperazin-1-yl]methyl]pyran-2-one (PubChem CID 71700964) has the molecular formula C24H33N3O4 and a molecular weight of 427.55 g/mol. Its IUPAC name is 3-(azepan-1-ylmethyl)-4-hydroxy-5-[[4-(3-methoxyphenyl)piperazin-1-yl]methyl]pyran-2-one.

Molecular Properties

Compound Name3-(azepan-1-ylmethyl)-4-hydroxy-5-[[4-(3-methoxyphenyl)piperazin-1-yl]methyl]pyran-2-one
PubChem CID71700964
Molecular FormulaC24H33N3O4
Molecular Weight427.55 g/mol
Exact Mass427.25
IUPAC Name3-(azepan-1-ylmethyl)-4-hydroxy-5-[[4-(3-methoxyphenyl)piperazin-1-yl]methyl]pyran-2-one
SMILESCOc1cccc(N2CCN(Cc3coc(=O)c(CN4CCCCCC4)c3O)CC2)c1
InChIInChI=1S/C24H33N3O4/c1-30-21-8-6-7-20(15-21)27-13-11-26(12-14-27)16-19-18-31-24(29)22(23(19)28)17-25-9-4-2-3-5-10-25/h6-8,15,18,28H,2-5,9-14,16-17H2,1H3
InChIKeyOBXAVGAYKUXWDZ-UHFFFAOYSA-N
XLogP3.05
TPSA69.39 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.55
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 3-(azepan-1-ylmethyl)-4-hydroxy-5-[[4-(3-methoxyphenyl)piperazin-1-yl]methyl]pyran-2-one with MolForge

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Related Compounds

4-hydroxy-3-[[4-(2-phenoxyethyl)piperazin-1-yl]methyl]-5-(piperidin-1-ylmethyl)pyran-2-one
CID 91639377
5-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-4-hydroxy-3-[(4-phenylpiperazin-1-yl)methyl]pyran-2-one
CID 71708767
5-(azepan-1-ylmethyl)-4-hydroxy-3-(morpholin-4-ylmethyl)pyran-2-one
CID 71701165
1-(3-methoxyphenyl)azepane
CID 57276431
1-(3-methoxyphenyl)-4-[(3-methoxyphenyl)methyl]piperazine
CID 22199424
4-[[4-(3-methoxyphenyl)piperazin-1-yl]methyl]-3H-1,3-benzoxazol-2-one
CID 162212278
5-[[4-(4-chlorophenyl)piperazin-1-yl]methyl]-3-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-4-hydroxypyran-2-one
CID 71701859
1-(1,3-benzodioxol-4-ylmethyl)-4-(3-methoxyphenyl)piperazine
CID 4992251
[2-[[4-[(2R)-2-hydroxy-3-piperidin-1-ylpropyl]piperazin-1-yl]methyl]-1,3-oxazol-4-yl]-[4-(3-methoxyphenyl)piperazin-1-yl]methanone
CID 92986697
1-(3-methoxyphenyl)-4-[(2-nitrophenyl)methyl]piperazine
CID 782035
5-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-4-hydroxy-3-[[(3R)-3-phenylpyrrolidin-1-yl]methyl]pyran-2-one
CID 98207289
[4-(3-methoxyphenyl)piperazin-1-yl]methanesulfinate
CID 174627257

Frequently Asked Questions

What is the IUPAC name of 3-(azepan-1-ylmethyl)-4-hydroxy-5-[[4-(3-methoxyphenyl)piperazin-1-yl]methyl]pyran-2-one?
The IUPAC name of 3-(azepan-1-ylmethyl)-4-hydroxy-5-[[4-(3-methoxyphenyl)piperazin-1-yl]methyl]pyran-2-one (CID 71700964) is 3-(azepan-1-ylmethyl)-4-hydroxy-5-[[4-(3-methoxyphenyl)piperazin-1-yl]methyl]pyran-2-one.
What is the SMILES notation for 3-(azepan-1-ylmethyl)-4-hydroxy-5-[[4-(3-methoxyphenyl)piperazin-1-yl]methyl]pyran-2-one?
The canonical SMILES for 3-(azepan-1-ylmethyl)-4-hydroxy-5-[[4-(3-methoxyphenyl)piperazin-1-yl]methyl]pyran-2-one is COc1cccc(N2CCN(Cc3coc(=O)c(CN4CCCCCC4)c3O)CC2)c1.
What is the InChIKey of 3-(azepan-1-ylmethyl)-4-hydroxy-5-[[4-(3-methoxyphenyl)piperazin-1-yl]methyl]pyran-2-one?
The InChIKey is OBXAVGAYKUXWDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H33N3O4/c1-30-21-8-6-7-20(15-21)27-13-11-26(12-14-27)16-19-18-31-24(29)22(23(19)28)17-25-9-4-2-3-5-10-25/h6-8,15,18,28H,2-5,9-14,16-17H2,1H3.
What are the key properties of 3-(azepan-1-ylmethyl)-4-hydroxy-5-[[4-(3-methoxyphenyl)piperazin-1-yl]methyl]pyran-2-one?
3-(azepan-1-ylmethyl)-4-hydroxy-5-[[4-(3-methoxyphenyl)piperazin-1-yl]methyl]pyran-2-one has a molecular weight of 427.55 g/mol, XLogP of 3.05, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(azepan-1-ylmethyl)-4-hydroxy-5-[[4-(3-methoxyphenyl)piperazin-1-yl]methyl]pyran-2-one is sourced from PubChem (CID 71700964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).