1-[4-methoxy-3-[2-(4-methylpiperidin-1-yl)ethoxy]phenyl]-4-(4-methylphenyl)-2H-pyrrol-5-one;hydrochloride

C26H33ClN2O3 — CID 68882069

IUPAC1-[4-methoxy-3-[2-(4-methylpiperidin-1-yl)ethoxy]phenyl]-4-(4-methylphenyl)-2H-pyrrol-5-one;hydrochloride
SMILESCOc1ccc(N2CC=C(c3ccc(C)cc3)C2=O)cc1OCCN1CCC(C)CC1.Cl
InChIInChI=1S/C26H32N2O3.ClH/c1-19-4-6-21(7-5-19)23-12-15-28(26(23)29)22-8-9-24(30-3)25(18-22)31-17-16-27-13-10-20(2)11-14-27;/h4-9,12,18,20H,10-11,13-17H2,1-3H3;1H
InChIKeyYWKCRDUESOGZRO-UHFFFAOYSA-N
MW457.01 g/mol
LogP4.97
Rot. Bonds7

About 1-[4-methoxy-3-[2-(4-methylpiperidin-1-yl)ethoxy]phenyl]-4-(4-methylphenyl)-2H-pyrrol-5-one;hydrochloride

1-[4-methoxy-3-[2-(4-methylpiperidin-1-yl)ethoxy]phenyl]-4-(4-methylphenyl)-2H-pyrrol-5-one;hydrochloride (PubChem CID 68882069) has the molecular formula C26H33ClN2O3 and a molecular weight of 457.01 g/mol. Its IUPAC name is 1-[4-methoxy-3-[2-(4-methylpiperidin-1-yl)ethoxy]phenyl]-4-(4-methylphenyl)-2H-pyrrol-5-one;hydrochloride.

Molecular Properties

Compound Name1-[4-methoxy-3-[2-(4-methylpiperidin-1-yl)ethoxy]phenyl]-4-(4-methylphenyl)-2H-pyrrol-5-one;hydrochloride
PubChem CID68882069
Molecular FormulaC26H33ClN2O3
Molecular Weight457.01 g/mol
Exact Mass456.22
IUPAC Name1-[4-methoxy-3-[2-(4-methylpiperidin-1-yl)ethoxy]phenyl]-4-(4-methylphenyl)-2H-pyrrol-5-one;hydrochloride
SMILESCOc1ccc(N2CC=C(c3ccc(C)cc3)C2=O)cc1OCCN1CCC(C)CC1.Cl
InChIInChI=1S/C26H32N2O3.ClH/c1-19-4-6-21(7-5-19)23-12-15-28(26(23)29)22-8-9-24(30-3)25(18-22)31-17-16-27-13-10-20(2)11-14-27;/h4-9,12,18,20H,10-11,13-17H2,1-3H3;1H
InChIKeyYWKCRDUESOGZRO-UHFFFAOYSA-N
XLogP4.97
TPSA42.01 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.01
LogP ≤ 54.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[4-methoxy-3-[2-(4-methylpiperidin-1-yl)ethoxy]phenyl]-4-(4-methylphenyl)-2H-pyrrol-5-one;hydrochloride?
The IUPAC name of 1-[4-methoxy-3-[2-(4-methylpiperidin-1-yl)ethoxy]phenyl]-4-(4-methylphenyl)-2H-pyrrol-5-one;hydrochloride (CID 68882069) is 1-[4-methoxy-3-[2-(4-methylpiperidin-1-yl)ethoxy]phenyl]-4-(4-methylphenyl)-2H-pyrrol-5-one;hydrochloride.
What is the SMILES notation for 1-[4-methoxy-3-[2-(4-methylpiperidin-1-yl)ethoxy]phenyl]-4-(4-methylphenyl)-2H-pyrrol-5-one;hydrochloride?
The canonical SMILES for 1-[4-methoxy-3-[2-(4-methylpiperidin-1-yl)ethoxy]phenyl]-4-(4-methylphenyl)-2H-pyrrol-5-one;hydrochloride is COc1ccc(N2CC=C(c3ccc(C)cc3)C2=O)cc1OCCN1CCC(C)CC1.Cl.
What is the InChIKey of 1-[4-methoxy-3-[2-(4-methylpiperidin-1-yl)ethoxy]phenyl]-4-(4-methylphenyl)-2H-pyrrol-5-one;hydrochloride?
The InChIKey is YWKCRDUESOGZRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32N2O3.ClH/c1-19-4-6-21(7-5-19)23-12-15-28(26(23)29)22-8-9-24(30-3)25(18-22)31-17-16-27-13-10-20(2)11-14-27;/h4-9,12,18,20H,10-11,13-17H2,1-3H3;1H.
What are the key properties of 1-[4-methoxy-3-[2-(4-methylpiperidin-1-yl)ethoxy]phenyl]-4-(4-methylphenyl)-2H-pyrrol-5-one;hydrochloride?
1-[4-methoxy-3-[2-(4-methylpiperidin-1-yl)ethoxy]phenyl]-4-(4-methylphenyl)-2H-pyrrol-5-one;hydrochloride has a molecular weight of 457.01 g/mol, XLogP of 4.97, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-methoxy-3-[2-(4-methylpiperidin-1-yl)ethoxy]phenyl]-4-(4-methylphenyl)-2H-pyrrol-5-one;hydrochloride is sourced from PubChem (CID 68882069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).