methoxyethene;methoxymethane;2-(methylamino)acetaldehyde;N-[2-[(2S)-2-[5-[6-[4-[2-[(2S)-1-methylpiperidin-2-yl]-1H-imidazol-5-yl]phenyl]-11-oxatricyclo[6.2.1.02,7]undeca-2,4,6-trien-3-yl]-1H-imidazol-2-yl]piperidin-1-yl]-2-oxoethyl]formamide;propane

C50H76N8O6 — CID 144563136

IUPACmethoxyethene;methoxymethane;2-(methylamino)acetaldehyde;N-[2-[(2S)-2-[5-[6-[4-[2-[(2S)-1-methylpiperidin-2-yl]-1H-imidazol-5-yl]phenyl]-11-oxatricyclo[6.2.1.02,7]undeca-2,4,6-trien-3-yl]-1H-imidazol-2-yl]piperidin-1-yl]-2-oxoethyl]formamide;propane
SMILESC=COC.CCC.CCC.CN1CCCC[C@H]1c1ncc(-c2ccc(-c3ccc(-c4cnc([C@@H]5CCCCN5C(=O)CNC=O)[nH]4)c4c3C3CCC4O3)cc2)[nH]1.CNCC=O.COC
InChIInChI=1S/C36H41N7O3.C3H7NO.C3H6O.2C3H8.C2H6O/c1-42-16-4-2-6-28(42)35-38-18-26(40-35)23-10-8-22(9-11-23)24-12-13-25(34-31-15-14-30(46-31)33(24)34)27-19-39-36(41-27)29-7-3-5-17-43(29)32(45)20-37-21-44;1-4-2-3-5;1-3-4-2;3*1-3-2/h8-13,18-19,21,28-31H,2-7,14-17,20H2,1H3,(H,37,44)(H,38,40)(H,39,41);3-4H,2H2,1H3;3H,1H2,2H3;2*3H2,1-2H3;1-2H3/t28-,29-,30?,31?;;;;;/m0...../s1
InChIKeyYCVVDAWLQYEJGQ-YCFQNFMQSA-N
MW885.21 g/mol
LogP9.27
Rot. Bonds11

About methoxyethene;methoxymethane;2-(methylamino)acetaldehyde;N-[2-[(2S)-2-[5-[6-[4-[2-[(2S)-1-methylpiperidin-2-yl]-1H-imidazol-5-yl]phenyl]-11-oxatricyclo[6.2.1.02,7]undeca-2,4,6-trien-3-yl]-1H-imidazol-2-yl]piperidin-1-yl]-2-oxoethyl]formamide;propane

methoxyethene;methoxymethane;2-(methylamino)acetaldehyde;N-[2-[(2S)-2-[5-[6-[4-[2-[(2S)-1-methylpiperidin-2-yl]-1H-imidazol-5-yl]phenyl]-11-oxatricyclo[6.2.1.02,7]undeca-2,4,6-trien-3-yl]-1H-imidazol-2-yl]piperidin-1-yl]-2-oxoethyl]formamide;propane (PubChem CID 144563136) has the molecular formula C50H76N8O6 and a molecular weight of 885.21 g/mol. Its IUPAC name is methoxyethene;methoxymethane;2-(methylamino)acetaldehyde;N-[2-[(2S)-2-[5-[6-[4-[2-[(2S)-1-methylpiperidin-2-yl]-1H-imidazol-5-yl]phenyl]-11-oxatricyclo[6.2.1.02,7]undeca-2,4,6-trien-3-yl]-1H-imidazol-2-yl]piperidin-1-yl]-2-oxoethyl]formamide;propane.

Molecular Properties

Compound Namemethoxyethene;methoxymethane;2-(methylamino)acetaldehyde;N-[2-[(2S)-2-[5-[6-[4-[2-[(2S)-1-methylpiperidin-2-yl]-1H-imidazol-5-yl]phenyl]-11-oxatricyclo[6.2.1.02,7]undeca-2,4,6-trien-3-yl]-1H-imidazol-2-yl]piperidin-1-yl]-2-oxoethyl]formamide;propane
PubChem CID144563136
Molecular FormulaC50H76N8O6
Molecular Weight885.21 g/mol
Exact Mass884.59
IUPAC Namemethoxyethene;methoxymethane;2-(methylamino)acetaldehyde;N-[2-[(2S)-2-[5-[6-[4-[2-[(2S)-1-methylpiperidin-2-yl]-1H-imidazol-5-yl]phenyl]-11-oxatricyclo[6.2.1.02,7]undeca-2,4,6-trien-3-yl]-1H-imidazol-2-yl]piperidin-1-yl]-2-oxoethyl]formamide;propane
SMILESC=COC.CCC.CCC.CN1CCCC[C@H]1c1ncc(-c2ccc(-c3ccc(-c4cnc([C@@H]5CCCCN5C(=O)CNC=O)[nH]4)c4c3C3CCC4O3)cc2)[nH]1.CNCC=O.COC
InChIInChI=1S/C36H41N7O3.C3H7NO.C3H6O.2C3H8.C2H6O/c1-42-16-4-2-6-28(42)35-38-18-26(40-35)23-10-8-22(9-11-23)24-12-13-25(34-31-15-14-30(46-31)33(24)34)27-19-39-36(41-27)29-7-3-5-17-43(29)32(45)20-37-21-44;1-4-2-3-5;1-3-4-2;3*1-3-2/h8-13,18-19,21,28-31H,2-7,14-17,20H2,1H3,(H,37,44)(H,38,40)(H,39,41);3-4H,2H2,1H3;3H,1H2,2H3;2*3H2,1-2H3;1-2H3/t28-,29-,30?,31?;;;;;/m0...../s1
InChIKeyYCVVDAWLQYEJGQ-YCFQNFMQSA-N
XLogP9.27
TPSA166.80 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500885.21
LogP ≤ 59.27
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methoxyethene;methoxymethane;2-(methylamino)acetaldehyde;N-[2-[(2S)-2-[5-[6-[4-[2-[(2S)-1-methylpiperidin-2-yl]-1H-imidazol-5-yl]phenyl]-11-oxatricyclo[6.2.1.02,7]undeca-2,4,6-trien-3-yl]-1H-imidazol-2-yl]piperidin-1-yl]-2-oxoethyl]formamide;propane?
The IUPAC name of methoxyethene;methoxymethane;2-(methylamino)acetaldehyde;N-[2-[(2S)-2-[5-[6-[4-[2-[(2S)-1-methylpiperidin-2-yl]-1H-imidazol-5-yl]phenyl]-11-oxatricyclo[6.2.1.02,7]undeca-2,4,6-trien-3-yl]-1H-imidazol-2-yl]piperidin-1-yl]-2-oxoethyl]formamide;propane (CID 144563136) is methoxyethene;methoxymethane;2-(methylamino)acetaldehyde;N-[2-[(2S)-2-[5-[6-[4-[2-[(2S)-1-methylpiperidin-2-yl]-1H-imidazol-5-yl]phenyl]-11-oxatricyclo[6.2.1.02,7]undeca-2,4,6-trien-3-yl]-1H-imidazol-2-yl]piperidin-1-yl]-2-oxoethyl]formamide;propane.
What is the SMILES notation for methoxyethene;methoxymethane;2-(methylamino)acetaldehyde;N-[2-[(2S)-2-[5-[6-[4-[2-[(2S)-1-methylpiperidin-2-yl]-1H-imidazol-5-yl]phenyl]-11-oxatricyclo[6.2.1.02,7]undeca-2,4,6-trien-3-yl]-1H-imidazol-2-yl]piperidin-1-yl]-2-oxoethyl]formamide;propane?
The canonical SMILES for methoxyethene;methoxymethane;2-(methylamino)acetaldehyde;N-[2-[(2S)-2-[5-[6-[4-[2-[(2S)-1-methylpiperidin-2-yl]-1H-imidazol-5-yl]phenyl]-11-oxatricyclo[6.2.1.02,7]undeca-2,4,6-trien-3-yl]-1H-imidazol-2-yl]piperidin-1-yl]-2-oxoethyl]formamide;propane is C=COC.CCC.CCC.CN1CCCC[C@H]1c1ncc(-c2ccc(-c3ccc(-c4cnc([C@@H]5CCCCN5C(=O)CNC=O)[nH]4)c4c3C3CCC4O3)cc2)[nH]1.CNCC=O.COC.
What is the InChIKey of methoxyethene;methoxymethane;2-(methylamino)acetaldehyde;N-[2-[(2S)-2-[5-[6-[4-[2-[(2S)-1-methylpiperidin-2-yl]-1H-imidazol-5-yl]phenyl]-11-oxatricyclo[6.2.1.02,7]undeca-2,4,6-trien-3-yl]-1H-imidazol-2-yl]piperidin-1-yl]-2-oxoethyl]formamide;propane?
The InChIKey is YCVVDAWLQYEJGQ-YCFQNFMQSA-N. The full InChI is InChI=1S/C36H41N7O3.C3H7NO.C3H6O.2C3H8.C2H6O/c1-42-16-4-2-6-28(42)35-38-18-26(40-35)23-10-8-22(9-11-23)24-12-13-25(34-31-15-14-30(46-31)33(24)34)27-19-39-36(41-27)29-7-3-5-17-43(29)32(45)20-37-21-44;1-4-2-3-5;1-3-4-2;3*1-3-2/h8-13,18-19,21,28-31H,2-7,14-17,20H2,1H3,(H,37,44)(H,38,40)(H,39,41);3-4H,2H2,1H3;3H,1H2,2H3;2*3H2,1-2H3;1-2H3/t28-,29-,30?,31?;;;;;/m0...../s1.
What are the key properties of methoxyethene;methoxymethane;2-(methylamino)acetaldehyde;N-[2-[(2S)-2-[5-[6-[4-[2-[(2S)-1-methylpiperidin-2-yl]-1H-imidazol-5-yl]phenyl]-11-oxatricyclo[6.2.1.02,7]undeca-2,4,6-trien-3-yl]-1H-imidazol-2-yl]piperidin-1-yl]-2-oxoethyl]formamide;propane?
methoxyethene;methoxymethane;2-(methylamino)acetaldehyde;N-[2-[(2S)-2-[5-[6-[4-[2-[(2S)-1-methylpiperidin-2-yl]-1H-imidazol-5-yl]phenyl]-11-oxatricyclo[6.2.1.02,7]undeca-2,4,6-trien-3-yl]-1H-imidazol-2-yl]piperidin-1-yl]-2-oxoethyl]formamide;propane has a molecular weight of 885.21 g/mol, XLogP of 9.27, 11 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methoxyethene;methoxymethane;2-(methylamino)acetaldehyde;N-[2-[(2S)-2-[5-[6-[4-[2-[(2S)-1-methylpiperidin-2-yl]-1H-imidazol-5-yl]phenyl]-11-oxatricyclo[6.2.1.02,7]undeca-2,4,6-trien-3-yl]-1H-imidazol-2-yl]piperidin-1-yl]-2-oxoethyl]formamide;propane is sourced from PubChem (CID 144563136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).