[2-[2-[benzyl(piperidin-2-ylmethyl)amino]ethoxycarbonyloxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] acetate

C28H38N4O8 — CID 139364317

IUPAC[2-[2-[benzyl(piperidin-2-ylmethyl)amino]ethoxycarbonyloxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] acetate
SMILESCC(=O)OC1CC(n2cc(C)c(=O)[nH]c2=O)OC1COC(=O)OCCN(Cc1ccccc1)CC1CCCCN1
InChIInChI=1S/C28H38N4O8/c1-19-15-32(27(35)30-26(19)34)25-14-23(39-20(2)33)24(40-25)18-38-28(36)37-13-12-31(16-21-8-4-3-5-9-21)17-22-10-6-7-11-29-22/h3-5,8-9,15,22-25,29H,6-7,10-14,16-18H2,1-2H3,(H,30,34,35)
InChIKeyDHMVTJJGIGRPEV-UHFFFAOYSA-N
MW558.63 g/mol
LogP1.86
Rot. Bonds11

About [2-[2-[benzyl(piperidin-2-ylmethyl)amino]ethoxycarbonyloxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] acetate

[2-[2-[benzyl(piperidin-2-ylmethyl)amino]ethoxycarbonyloxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] acetate (PubChem CID 139364317) has the molecular formula C28H38N4O8 and a molecular weight of 558.63 g/mol. Its IUPAC name is [2-[2-[benzyl(piperidin-2-ylmethyl)amino]ethoxycarbonyloxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] acetate.

Molecular Properties

Compound Name[2-[2-[benzyl(piperidin-2-ylmethyl)amino]ethoxycarbonyloxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] acetate
PubChem CID139364317
Molecular FormulaC28H38N4O8
Molecular Weight558.63 g/mol
Exact Mass558.27
IUPAC Name[2-[2-[benzyl(piperidin-2-ylmethyl)amino]ethoxycarbonyloxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] acetate
SMILESCC(=O)OC1CC(n2cc(C)c(=O)[nH]c2=O)OC1COC(=O)OCCN(Cc1ccccc1)CC1CCCCN1
InChIInChI=1S/C28H38N4O8/c1-19-15-32(27(35)30-26(19)34)25-14-23(39-20(2)33)24(40-25)18-38-28(36)37-13-12-31(16-21-8-4-3-5-9-21)17-22-10-6-7-11-29-22/h3-5,8-9,15,22-25,29H,6-7,10-14,16-18H2,1-2H3,(H,30,34,35)
InChIKeyDHMVTJJGIGRPEV-UHFFFAOYSA-N
XLogP1.86
TPSA141.19 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500558.63
LogP ≤ 51.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

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Related Compounds

[2-[benzyl(piperidin-2-ylmethyl)amino]-1-phenylethyl] [(2R,5R)-2-ethyl-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] carbonate
CID 158205940
[(3S)-3-acetyloxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl acetate
CID 70812678
[(2R,3S,5R)-2-[[hydroxy(3-phenylpropoxy)phosphanyl]oxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] acetate
CID 71484265
2-[benzyl(cyclohexylmethyl)amino]ethyl [(2R,3R,5R)-2-ethyl-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] carbonate;tert-butyl 2-[[benzyl-[2-[(2R,3R,5R)-2-ethyl-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxycarbonyloxyethyl]amino]methyl]piperidine-1-carboxylate
CID 159220301
[(2R,3R,5S)-2-(hydroxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] acetate
CID 26236818
[5-[2-[(4-ethynylphenyl)methyl-(piperidin-2-ylmethyl)amino]ethoxycarbonyloxymethyl]-3-[(5-methyl-2,4-dioxopyrimidin-1-yl)methyl]-2,3-dihydrofuran-4-yl] acetate
CID 142452610
[(2R,3S,5R)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-2-[[(2S,3R,4R,5S,6S)-6-methyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxymethyl]oxolan-3-yl] acetate
CID 11204782
[(2R,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl 2-methylsulfanylethyl carbonate
CID 162427207
[(2R,3S,5R)-3-[[(2R,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxycarbonyloxy]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl [(2R,3S,5R)-2-(hydroxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] carbonate
CID 101165928
[(2R,3R,5R)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-2-[(4-methylphenyl)sulfonyloxymethyl]oxolan-3-yl] acetate
CID 40778149
[(2R,3S,5R)-3-acetyloxy-5-(5-methyl-4-oxo-2-sulfanylidenepyrimidin-1-yl)oxolan-2-yl]methyl acetate
CID 139882678
[(2R,3S,5S)-3-acetyloxy-5-(5-methyl-4-oxo-2-sulfanylidenepyrimidin-1-yl)oxolan-2-yl]methyl acetate
CID 22792084

Frequently Asked Questions

What is the IUPAC name of [2-[2-[benzyl(piperidin-2-ylmethyl)amino]ethoxycarbonyloxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] acetate?
The IUPAC name of [2-[2-[benzyl(piperidin-2-ylmethyl)amino]ethoxycarbonyloxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] acetate (CID 139364317) is [2-[2-[benzyl(piperidin-2-ylmethyl)amino]ethoxycarbonyloxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] acetate.
What is the SMILES notation for [2-[2-[benzyl(piperidin-2-ylmethyl)amino]ethoxycarbonyloxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] acetate?
The canonical SMILES for [2-[2-[benzyl(piperidin-2-ylmethyl)amino]ethoxycarbonyloxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] acetate is CC(=O)OC1CC(n2cc(C)c(=O)[nH]c2=O)OC1COC(=O)OCCN(Cc1ccccc1)CC1CCCCN1.
What is the InChIKey of [2-[2-[benzyl(piperidin-2-ylmethyl)amino]ethoxycarbonyloxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] acetate?
The InChIKey is DHMVTJJGIGRPEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H38N4O8/c1-19-15-32(27(35)30-26(19)34)25-14-23(39-20(2)33)24(40-25)18-38-28(36)37-13-12-31(16-21-8-4-3-5-9-21)17-22-10-6-7-11-29-22/h3-5,8-9,15,22-25,29H,6-7,10-14,16-18H2,1-2H3,(H,30,34,35).
What are the key properties of [2-[2-[benzyl(piperidin-2-ylmethyl)amino]ethoxycarbonyloxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] acetate?
[2-[2-[benzyl(piperidin-2-ylmethyl)amino]ethoxycarbonyloxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] acetate has a molecular weight of 558.63 g/mol, XLogP of 1.86, 11 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2-[benzyl(piperidin-2-ylmethyl)amino]ethoxycarbonyloxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] acetate is sourced from PubChem (CID 139364317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).