[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

C31H38N4O8 — CID 142452610

IUPAC[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
SMILESC#Cc1ccc(CN(CCOC(=O)OCC2=C(OC(C)=O)C(Cn3cc(C)c(=O)[nH]c3=O)CO2)CC2CCCCN2)cc1
InChIInChI=1S/C31H38N4O8/c1-4-23-8-10-24(11-9-23)16-34(18-26-7-5-6-12-32-26)13-14-40-31(39)42-20-27-28(43-22(3)36)25(19-41-27)17-35-15-21(2)29(37)33-30(35)38/h1,8-11,15,25-26,32H,5-7,12-14,16-20H2,2-3H3,(H,33,37,38)
InChIKeyVQJVZLAJEBFOCZ-UHFFFAOYSA-N
MW594.67 g/mol
LogP2.04
Rot. Bonds12

About [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

[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 (PubChem CID 142452610) has the molecular formula C31H38N4O8 and a molecular weight of 594.67 g/mol. Its IUPAC name is [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.

Molecular Properties

Compound Name[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
PubChem CID142452610
Molecular FormulaC31H38N4O8
Molecular Weight594.67 g/mol
Exact Mass594.27
IUPAC Name[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
SMILESC#Cc1ccc(CN(CCOC(=O)OCC2=C(OC(C)=O)C(Cn3cc(C)c(=O)[nH]c3=O)CO2)CC2CCCCN2)cc1
InChIInChI=1S/C31H38N4O8/c1-4-23-8-10-24(11-9-23)16-34(18-26-7-5-6-12-32-26)13-14-40-31(39)42-20-27-28(43-22(3)36)25(19-41-27)17-35-15-21(2)29(37)33-30(35)38/h1,8-11,15,25-26,32H,5-7,12-14,16-20H2,2-3H3,(H,33,37,38)
InChIKeyVQJVZLAJEBFOCZ-UHFFFAOYSA-N
XLogP2.04
TPSA141.19 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds12
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500594.67
LogP ≤ 52.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze [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 with MolForge

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Launch Full Analysis

Related Compounds

[2-[2-[benzyl(piperidin-2-ylmethyl)amino]ethoxycarbonyloxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] acetate
CID 139364317
[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
2-[benzyl(piperidin-2-ylmethyl)amino]ethyl formate
CID 142452605
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
N,N-bis[(4-methylphenyl)methyl]-1-[(2S)-pyrrolidin-2-yl]methanamine
CID 86331312
5-ethyl-1-(piperidin-2-ylmethyl)pyrimidine-2,4-dione
CID 66329320
4-[[piperidin-2-ylmethyl(propyl)amino]methyl]benzene-1,2-diol
CID 106623196
4-[[butyl(pyrrolidin-2-ylmethyl)amino]methyl]phenol
CID 106604712
N-cyclohexyl-N-[(5-methyl-2,4-dioxopyrimidin-1-yl)methyl]acetamide
CID 102374659
4-[[2-hydroxyethyl(pyrrolidin-2-ylmethyl)amino]methyl]benzoic acid
CID 106617921
N-[(3,4-dimethylphenyl)methyl]-N-(pyrrolidin-2-ylmethyl)butan-1-amine
CID 106604779
N-[[3-(methoxymethyl)phenyl]methyl]-N-(piperidin-2-ylmethyl)propan-1-amine
CID 106623591

Frequently Asked Questions

What is the IUPAC name of [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?
The IUPAC name of [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) is [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.
What is the SMILES notation for [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?
The canonical SMILES for [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 is C#Cc1ccc(CN(CCOC(=O)OCC2=C(OC(C)=O)C(Cn3cc(C)c(=O)[nH]c3=O)CO2)CC2CCCCN2)cc1.
What is the InChIKey of [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?
The InChIKey is VQJVZLAJEBFOCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H38N4O8/c1-4-23-8-10-24(11-9-23)16-34(18-26-7-5-6-12-32-26)13-14-40-31(39)42-20-27-28(43-22(3)36)25(19-41-27)17-35-15-21(2)29(37)33-30(35)38/h1,8-11,15,25-26,32H,5-7,12-14,16-20H2,2-3H3,(H,33,37,38).
What are the key properties of [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?
[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 has a molecular weight of 594.67 g/mol, XLogP of 2.04, 12 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [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 is sourced from PubChem (CID 142452610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).