methyl 5-[2-[4-(4-hydroxypiperidin-1-yl)phenyl]-2-oxoethyl]-2-[4-[2-(1-methylpyrrol-2-yl)-2-oxoethyl]anilino]benzoate

C34H35N3O5 — CID 147875793

IUPACmethyl 5-[2-[4-(4-hydroxypiperidin-1-yl)phenyl]-2-oxoethyl]-2-[4-[2-(1-methylpyrrol-2-yl)-2-oxoethyl]anilino]benzoate
SMILESCOC(=O)c1cc(CC(=O)c2ccc(N3CCC(O)CC3)cc2)ccc1Nc1ccc(CC(=O)c2cccn2C)cc1
InChIInChI=1S/C34H35N3O5/c1-36-17-3-4-31(36)33(40)21-23-5-10-26(11-6-23)35-30-14-7-24(20-29(30)34(41)42-2)22-32(39)25-8-12-27(13-9-25)37-18-15-28(38)16-19-37/h3-14,17,20,28,35,38H,15-16,18-19,21-22H2,1-2H3
InChIKeyHZMSBTZUSKXDEY-UHFFFAOYSA-N
MW565.67 g/mol
LogP5.37
Rot. Bonds10

About methyl 5-[2-[4-(4-hydroxypiperidin-1-yl)phenyl]-2-oxoethyl]-2-[4-[2-(1-methylpyrrol-2-yl)-2-oxoethyl]anilino]benzoate

methyl 5-[2-[4-(4-hydroxypiperidin-1-yl)phenyl]-2-oxoethyl]-2-[4-[2-(1-methylpyrrol-2-yl)-2-oxoethyl]anilino]benzoate (PubChem CID 147875793) has the molecular formula C34H35N3O5 and a molecular weight of 565.67 g/mol. Its IUPAC name is methyl 5-[2-[4-(4-hydroxypiperidin-1-yl)phenyl]-2-oxoethyl]-2-[4-[2-(1-methylpyrrol-2-yl)-2-oxoethyl]anilino]benzoate.

Molecular Properties

Compound Namemethyl 5-[2-[4-(4-hydroxypiperidin-1-yl)phenyl]-2-oxoethyl]-2-[4-[2-(1-methylpyrrol-2-yl)-2-oxoethyl]anilino]benzoate
PubChem CID147875793
Molecular FormulaC34H35N3O5
Molecular Weight565.67 g/mol
Exact Mass565.26
IUPAC Namemethyl 5-[2-[4-(4-hydroxypiperidin-1-yl)phenyl]-2-oxoethyl]-2-[4-[2-(1-methylpyrrol-2-yl)-2-oxoethyl]anilino]benzoate
SMILESCOC(=O)c1cc(CC(=O)c2ccc(N3CCC(O)CC3)cc2)ccc1Nc1ccc(CC(=O)c2cccn2C)cc1
InChIInChI=1S/C34H35N3O5/c1-36-17-3-4-31(36)33(40)21-23-5-10-26(11-6-23)35-30-14-7-24(20-29(30)34(41)42-2)22-32(39)25-8-12-27(13-9-25)37-18-15-28(38)16-19-37/h3-14,17,20,28,35,38H,15-16,18-19,21-22H2,1-2H3
InChIKeyHZMSBTZUSKXDEY-UHFFFAOYSA-N
XLogP5.37
TPSA100.87 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500565.67
LogP ≤ 55.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of methyl 5-[2-[4-(4-hydroxypiperidin-1-yl)phenyl]-2-oxoethyl]-2-[4-[2-(1-methylpyrrol-2-yl)-2-oxoethyl]anilino]benzoate?
The IUPAC name of methyl 5-[2-[4-(4-hydroxypiperidin-1-yl)phenyl]-2-oxoethyl]-2-[4-[2-(1-methylpyrrol-2-yl)-2-oxoethyl]anilino]benzoate (CID 147875793) is methyl 5-[2-[4-(4-hydroxypiperidin-1-yl)phenyl]-2-oxoethyl]-2-[4-[2-(1-methylpyrrol-2-yl)-2-oxoethyl]anilino]benzoate.
What is the SMILES notation for methyl 5-[2-[4-(4-hydroxypiperidin-1-yl)phenyl]-2-oxoethyl]-2-[4-[2-(1-methylpyrrol-2-yl)-2-oxoethyl]anilino]benzoate?
The canonical SMILES for methyl 5-[2-[4-(4-hydroxypiperidin-1-yl)phenyl]-2-oxoethyl]-2-[4-[2-(1-methylpyrrol-2-yl)-2-oxoethyl]anilino]benzoate is COC(=O)c1cc(CC(=O)c2ccc(N3CCC(O)CC3)cc2)ccc1Nc1ccc(CC(=O)c2cccn2C)cc1.
What is the InChIKey of methyl 5-[2-[4-(4-hydroxypiperidin-1-yl)phenyl]-2-oxoethyl]-2-[4-[2-(1-methylpyrrol-2-yl)-2-oxoethyl]anilino]benzoate?
The InChIKey is HZMSBTZUSKXDEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H35N3O5/c1-36-17-3-4-31(36)33(40)21-23-5-10-26(11-6-23)35-30-14-7-24(20-29(30)34(41)42-2)22-32(39)25-8-12-27(13-9-25)37-18-15-28(38)16-19-37/h3-14,17,20,28,35,38H,15-16,18-19,21-22H2,1-2H3.
What are the key properties of methyl 5-[2-[4-(4-hydroxypiperidin-1-yl)phenyl]-2-oxoethyl]-2-[4-[2-(1-methylpyrrol-2-yl)-2-oxoethyl]anilino]benzoate?
methyl 5-[2-[4-(4-hydroxypiperidin-1-yl)phenyl]-2-oxoethyl]-2-[4-[2-(1-methylpyrrol-2-yl)-2-oxoethyl]anilino]benzoate has a molecular weight of 565.67 g/mol, XLogP of 5.37, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[2-[4-(4-hydroxypiperidin-1-yl)phenyl]-2-oxoethyl]-2-[4-[2-(1-methylpyrrol-2-yl)-2-oxoethyl]anilino]benzoate is sourced from PubChem (CID 147875793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).