methyl 4-[[(5Z)-5-[3-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]propylidene]-6H-[1]benzoxepino[2,3-b]pyridin-7-yl]oxymethyl]benzoate

C36H35ClN2O5 — CID 18437085

IUPACmethyl 4-[[(5Z)-5-[3-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]propylidene]-6H-[1]benzoxepino[2,3-b]pyridin-7-yl]oxymethyl]benzoate
SMILESCOC(=O)c1ccc(COc2cccc3c2C/C(=C/CCN2CCC(O)(c4ccc(Cl)cc4)CC2)c2cccnc2O3)cc1
InChIInChI=1S/C36H35ClN2O5/c1-42-35(40)26-11-9-25(10-12-26)24-43-32-7-2-8-33-31(32)23-27(30-6-3-19-38-34(30)44-33)5-4-20-39-21-17-36(41,18-22-39)28-13-15-29(37)16-14-28/h2-3,5-16,19,41H,4,17-18,20-24H2,1H3/b27-5-
InChIKeyIHLUNFRJHCOUPM-HCEIJDMSSA-N
MW611.14 g/mol
LogP7.21
Rot. Bonds8

About methyl 4-[[(5Z)-5-[3-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]propylidene]-6H-[1]benzoxepino[2,3-b]pyridin-7-yl]oxymethyl]benzoate

methyl 4-[[(5Z)-5-[3-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]propylidene]-6H-[1]benzoxepino[2,3-b]pyridin-7-yl]oxymethyl]benzoate (PubChem CID 18437085) has the molecular formula C36H35ClN2O5 and a molecular weight of 611.14 g/mol. Its IUPAC name is methyl 4-[[(5Z)-5-[3-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]propylidene]-6H-[1]benzoxepino[2,3-b]pyridin-7-yl]oxymethyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[[(5Z)-5-[3-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]propylidene]-6H-[1]benzoxepino[2,3-b]pyridin-7-yl]oxymethyl]benzoate
PubChem CID18437085
Molecular FormulaC36H35ClN2O5
Molecular Weight611.14 g/mol
Exact Mass610.22
IUPAC Namemethyl 4-[[(5Z)-5-[3-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]propylidene]-6H-[1]benzoxepino[2,3-b]pyridin-7-yl]oxymethyl]benzoate
SMILESCOC(=O)c1ccc(COc2cccc3c2C/C(=C/CCN2CCC(O)(c4ccc(Cl)cc4)CC2)c2cccnc2O3)cc1
InChIInChI=1S/C36H35ClN2O5/c1-42-35(40)26-11-9-25(10-12-26)24-43-32-7-2-8-33-31(32)23-27(30-6-3-19-38-34(30)44-33)5-4-20-39-21-17-36(41,18-22-39)28-13-15-29(37)16-14-28/h2-3,5-16,19,41H,4,17-18,20-24H2,1H3/b27-5-
InChIKeyIHLUNFRJHCOUPM-HCEIJDMSSA-N
XLogP7.21
TPSA81.12 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500611.14
LogP ≤ 57.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze methyl 4-[[(5Z)-5-[3-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]propylidene]-6H-[1]benzoxepino[2,3-b]pyridin-7-yl]oxymethyl]benzoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[[(5Z)-5-[3-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]propylidene]-6H-[1]benzoxepino[2,3-b]pyridin-7-yl]oxymethyl]benzoate?
The IUPAC name of methyl 4-[[(5Z)-5-[3-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]propylidene]-6H-[1]benzoxepino[2,3-b]pyridin-7-yl]oxymethyl]benzoate (CID 18437085) is methyl 4-[[(5Z)-5-[3-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]propylidene]-6H-[1]benzoxepino[2,3-b]pyridin-7-yl]oxymethyl]benzoate.
What is the SMILES notation for methyl 4-[[(5Z)-5-[3-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]propylidene]-6H-[1]benzoxepino[2,3-b]pyridin-7-yl]oxymethyl]benzoate?
The canonical SMILES for methyl 4-[[(5Z)-5-[3-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]propylidene]-6H-[1]benzoxepino[2,3-b]pyridin-7-yl]oxymethyl]benzoate is COC(=O)c1ccc(COc2cccc3c2C/C(=C/CCN2CCC(O)(c4ccc(Cl)cc4)CC2)c2cccnc2O3)cc1.
What is the InChIKey of methyl 4-[[(5Z)-5-[3-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]propylidene]-6H-[1]benzoxepino[2,3-b]pyridin-7-yl]oxymethyl]benzoate?
The InChIKey is IHLUNFRJHCOUPM-HCEIJDMSSA-N. The full InChI is InChI=1S/C36H35ClN2O5/c1-42-35(40)26-11-9-25(10-12-26)24-43-32-7-2-8-33-31(32)23-27(30-6-3-19-38-34(30)44-33)5-4-20-39-21-17-36(41,18-22-39)28-13-15-29(37)16-14-28/h2-3,5-16,19,41H,4,17-18,20-24H2,1H3/b27-5-.
What are the key properties of methyl 4-[[(5Z)-5-[3-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]propylidene]-6H-[1]benzoxepino[2,3-b]pyridin-7-yl]oxymethyl]benzoate?
methyl 4-[[(5Z)-5-[3-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]propylidene]-6H-[1]benzoxepino[2,3-b]pyridin-7-yl]oxymethyl]benzoate has a molecular weight of 611.14 g/mol, XLogP of 7.21, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[(5Z)-5-[3-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]propylidene]-6H-[1]benzoxepino[2,3-b]pyridin-7-yl]oxymethyl]benzoate is sourced from PubChem (CID 18437085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).