ethyl 2-[12-(hydroxymethyl)-16-[(4-methoxyphenyl)methyl]-2,15-dioxo-1,16-diazatetracyclo[10.8.1.014,18.017,21]henicosan-17-yl]acetate

C32H46N2O6 — CID 85347714

IUPACethyl 2-[12-(hydroxymethyl)-16-[(4-methoxyphenyl)methyl]-2,15-dioxo-1,16-diazatetracyclo[10.8.1.014,18.017,21]henicosan-17-yl]acetate
SMILESCCOC(=O)CC12C3CCN4C(=O)CCCCCCCCCC(CO)(CC3C(=O)N1Cc1ccc(OC)cc1)C42
InChIInChI=1S/C32H46N2O6/c1-3-40-28(37)20-32-26-16-18-33-27(36)11-9-7-5-4-6-8-10-17-31(22-35,30(32)33)19-25(26)29(38)34(32)21-23-12-14-24(39-2)15-13-23/h12-15,25-26,30,35H,3-11,16-22H2,1-2H3
InChIKeyQYMOSXJLRGTSMH-UHFFFAOYSA-N
MW554.73 g/mol
LogP4.47
Rot. Bonds7

About ethyl 2-[12-(hydroxymethyl)-16-[(4-methoxyphenyl)methyl]-2,15-dioxo-1,16-diazatetracyclo[10.8.1.014,18.017,21]henicosan-17-yl]acetate

ethyl 2-[12-(hydroxymethyl)-16-[(4-methoxyphenyl)methyl]-2,15-dioxo-1,16-diazatetracyclo[10.8.1.014,18.017,21]henicosan-17-yl]acetate (PubChem CID 85347714) has the molecular formula C32H46N2O6 and a molecular weight of 554.73 g/mol. Its IUPAC name is ethyl 2-[12-(hydroxymethyl)-16-[(4-methoxyphenyl)methyl]-2,15-dioxo-1,16-diazatetracyclo[10.8.1.014,18.017,21]henicosan-17-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[12-(hydroxymethyl)-16-[(4-methoxyphenyl)methyl]-2,15-dioxo-1,16-diazatetracyclo[10.8.1.014,18.017,21]henicosan-17-yl]acetate
PubChem CID85347714
Molecular FormulaC32H46N2O6
Molecular Weight554.73 g/mol
Exact Mass554.34
IUPAC Nameethyl 2-[12-(hydroxymethyl)-16-[(4-methoxyphenyl)methyl]-2,15-dioxo-1,16-diazatetracyclo[10.8.1.014,18.017,21]henicosan-17-yl]acetate
SMILESCCOC(=O)CC12C3CCN4C(=O)CCCCCCCCCC(CO)(CC3C(=O)N1Cc1ccc(OC)cc1)C42
InChIInChI=1S/C32H46N2O6/c1-3-40-28(37)20-32-26-16-18-33-27(36)11-9-7-5-4-6-8-10-17-31(22-35,30(32)33)19-25(26)29(38)34(32)21-23-12-14-24(39-2)15-13-23/h12-15,25-26,30,35H,3-11,16-22H2,1-2H3
InChIKeyQYMOSXJLRGTSMH-UHFFFAOYSA-N
XLogP4.47
TPSA96.38 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500554.73
LogP ≤ 54.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze ethyl 2-[12-(hydroxymethyl)-16-[(4-methoxyphenyl)methyl]-2,15-dioxo-1,16-diazatetracyclo[10.8.1.014,18.017,21]henicosan-17-yl]acetate with MolForge

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Related Compounds

tert-butyl (1S,2S,4R,7S,8R)-7-(2-ethoxy-2-oxoethyl)-2-formyl-2-(hydroxymethyl)-6-[(4-methoxyphenyl)methyl]-5-oxo-6,11-diazatricyclo[5.4.0.04,8]undecane-11-carboxylate
CID 11027834
ethyl 2-[(1S,2R,4S,7S,8R)-2-[(E)-(dimethylhydrazinylidene)methyl]-6-[(4-methoxyphenyl)methyl]-11-[5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-pyridinyl]-5-oxo-6,11-diazatricyclo[5.4.0.04,8]undecan-7-yl]acetate
CID 172933244
methyl (12R,14S,17S,18R,21S)-12-(hydroxymethyl)-17-methoxy-2-oxo-1,16-diazatetracyclo[10.8.1.014,18.017,21]henicosane-16-carboxylate
CID 100946033
ethyl 2-[1-[[(3S)-1-[2-(4-methoxyphenyl)ethyl]-6-oxopiperidine-3-carbonyl]amino]cyclohexyl]acetate
CID 25367155
2-[12-(hydroxymethyl)-1,16-diazatetracyclo[10.8.1.014,18.017,21]henicosan-17-yl]-2-[(4-methoxyphenyl)methoxy]ethanol
CID 72954666
1-amino-N-[1-[(4-methoxyphenyl)methyl]-2-oxopyrrolidin-3-yl]cyclohexane-1-carboxamide;hydrochloride
CID 119328855
1-[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]azepan-2-one
CID 134794419
(4-methoxyphenyl)methyl 2-(1-aminocyclohexyl)acetate
CID 64701200
ethyl (1R,6R,7R)-2-[(4-methoxyphenyl)methyl]-3-oxo-2-azabicyclo[4.1.0]heptane-7-carboxylate
CID 102388232
ethyl 1-[(4-methoxyphenyl)methyl]-4-oxopiperidine-2-carboxylate
CID 70117021
ethyl 1-[(4-methoxyphenyl)methyl]-4-methylidene-2-oxopyrrolidine-3-carboxylate
CID 134841852
ethyl 2-[1-(3-methoxyphenyl)-2-oxocycloheptyl]acetate
CID 23345431

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[12-(hydroxymethyl)-16-[(4-methoxyphenyl)methyl]-2,15-dioxo-1,16-diazatetracyclo[10.8.1.014,18.017,21]henicosan-17-yl]acetate?
The IUPAC name of ethyl 2-[12-(hydroxymethyl)-16-[(4-methoxyphenyl)methyl]-2,15-dioxo-1,16-diazatetracyclo[10.8.1.014,18.017,21]henicosan-17-yl]acetate (CID 85347714) is ethyl 2-[12-(hydroxymethyl)-16-[(4-methoxyphenyl)methyl]-2,15-dioxo-1,16-diazatetracyclo[10.8.1.014,18.017,21]henicosan-17-yl]acetate.
What is the SMILES notation for ethyl 2-[12-(hydroxymethyl)-16-[(4-methoxyphenyl)methyl]-2,15-dioxo-1,16-diazatetracyclo[10.8.1.014,18.017,21]henicosan-17-yl]acetate?
The canonical SMILES for ethyl 2-[12-(hydroxymethyl)-16-[(4-methoxyphenyl)methyl]-2,15-dioxo-1,16-diazatetracyclo[10.8.1.014,18.017,21]henicosan-17-yl]acetate is CCOC(=O)CC12C3CCN4C(=O)CCCCCCCCCC(CO)(CC3C(=O)N1Cc1ccc(OC)cc1)C42.
What is the InChIKey of ethyl 2-[12-(hydroxymethyl)-16-[(4-methoxyphenyl)methyl]-2,15-dioxo-1,16-diazatetracyclo[10.8.1.014,18.017,21]henicosan-17-yl]acetate?
The InChIKey is QYMOSXJLRGTSMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H46N2O6/c1-3-40-28(37)20-32-26-16-18-33-27(36)11-9-7-5-4-6-8-10-17-31(22-35,30(32)33)19-25(26)29(38)34(32)21-23-12-14-24(39-2)15-13-23/h12-15,25-26,30,35H,3-11,16-22H2,1-2H3.
What are the key properties of ethyl 2-[12-(hydroxymethyl)-16-[(4-methoxyphenyl)methyl]-2,15-dioxo-1,16-diazatetracyclo[10.8.1.014,18.017,21]henicosan-17-yl]acetate?
ethyl 2-[12-(hydroxymethyl)-16-[(4-methoxyphenyl)methyl]-2,15-dioxo-1,16-diazatetracyclo[10.8.1.014,18.017,21]henicosan-17-yl]acetate has a molecular weight of 554.73 g/mol, XLogP of 4.47, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[12-(hydroxymethyl)-16-[(4-methoxyphenyl)methyl]-2,15-dioxo-1,16-diazatetracyclo[10.8.1.014,18.017,21]henicosan-17-yl]acetate is sourced from PubChem (CID 85347714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).