1-[2-[2-methyl-4-[(4-methylpiperazin-1-yl)methyl]phenyl]-2-oxoethyl]-4-phenylmethoxypyridin-2-one

C27H31N3O3 — CID 71731804

IUPAC1-[2-[2-methyl-4-[(4-methylpiperazin-1-yl)methyl]phenyl]-2-oxoethyl]-4-phenylmethoxypyridin-2-one
SMILESCc1cc(CN2CCN(C)CC2)ccc1C(=O)Cn1ccc(OCc2ccccc2)cc1=O
InChIInChI=1S/C27H31N3O3/c1-21-16-23(18-29-14-12-28(2)13-15-29)8-9-25(21)26(31)19-30-11-10-24(17-27(30)32)33-20-22-6-4-3-5-7-22/h3-11,16-17H,12-15,18-20H2,1-2H3
InChIKeyPFFCRFYDRWNABT-UHFFFAOYSA-N
MW445.56 g/mol
LogP3.37
Rot. Bonds8

About 1-[2-[2-methyl-4-[(4-methylpiperazin-1-yl)methyl]phenyl]-2-oxoethyl]-4-phenylmethoxypyridin-2-one

1-[2-[2-methyl-4-[(4-methylpiperazin-1-yl)methyl]phenyl]-2-oxoethyl]-4-phenylmethoxypyridin-2-one (PubChem CID 71731804) has the molecular formula C27H31N3O3 and a molecular weight of 445.56 g/mol. Its IUPAC name is 1-[2-[2-methyl-4-[(4-methylpiperazin-1-yl)methyl]phenyl]-2-oxoethyl]-4-phenylmethoxypyridin-2-one.

Molecular Properties

Compound Name1-[2-[2-methyl-4-[(4-methylpiperazin-1-yl)methyl]phenyl]-2-oxoethyl]-4-phenylmethoxypyridin-2-one
PubChem CID71731804
Molecular FormulaC27H31N3O3
Molecular Weight445.56 g/mol
Exact Mass445.24
IUPAC Name1-[2-[2-methyl-4-[(4-methylpiperazin-1-yl)methyl]phenyl]-2-oxoethyl]-4-phenylmethoxypyridin-2-one
SMILESCc1cc(CN2CCN(C)CC2)ccc1C(=O)Cn1ccc(OCc2ccccc2)cc1=O
InChIInChI=1S/C27H31N3O3/c1-21-16-23(18-29-14-12-28(2)13-15-29)8-9-25(21)26(31)19-30-11-10-24(17-27(30)32)33-20-22-6-4-3-5-7-22/h3-11,16-17H,12-15,18-20H2,1-2H3
InChIKeyPFFCRFYDRWNABT-UHFFFAOYSA-N
XLogP3.37
TPSA54.78 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.56
LogP ≤ 53.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[2-methyl-4-[(4-methylpiperazin-1-yl)methyl]phenyl]-2-oxoethyl]-4-phenylmethoxypyridin-2-one?
The IUPAC name of 1-[2-[2-methyl-4-[(4-methylpiperazin-1-yl)methyl]phenyl]-2-oxoethyl]-4-phenylmethoxypyridin-2-one (CID 71731804) is 1-[2-[2-methyl-4-[(4-methylpiperazin-1-yl)methyl]phenyl]-2-oxoethyl]-4-phenylmethoxypyridin-2-one.
What is the SMILES notation for 1-[2-[2-methyl-4-[(4-methylpiperazin-1-yl)methyl]phenyl]-2-oxoethyl]-4-phenylmethoxypyridin-2-one?
The canonical SMILES for 1-[2-[2-methyl-4-[(4-methylpiperazin-1-yl)methyl]phenyl]-2-oxoethyl]-4-phenylmethoxypyridin-2-one is Cc1cc(CN2CCN(C)CC2)ccc1C(=O)Cn1ccc(OCc2ccccc2)cc1=O.
What is the InChIKey of 1-[2-[2-methyl-4-[(4-methylpiperazin-1-yl)methyl]phenyl]-2-oxoethyl]-4-phenylmethoxypyridin-2-one?
The InChIKey is PFFCRFYDRWNABT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31N3O3/c1-21-16-23(18-29-14-12-28(2)13-15-29)8-9-25(21)26(31)19-30-11-10-24(17-27(30)32)33-20-22-6-4-3-5-7-22/h3-11,16-17H,12-15,18-20H2,1-2H3.
What are the key properties of 1-[2-[2-methyl-4-[(4-methylpiperazin-1-yl)methyl]phenyl]-2-oxoethyl]-4-phenylmethoxypyridin-2-one?
1-[2-[2-methyl-4-[(4-methylpiperazin-1-yl)methyl]phenyl]-2-oxoethyl]-4-phenylmethoxypyridin-2-one has a molecular weight of 445.56 g/mol, XLogP of 3.37, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[2-methyl-4-[(4-methylpiperazin-1-yl)methyl]phenyl]-2-oxoethyl]-4-phenylmethoxypyridin-2-one is sourced from PubChem (CID 71731804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).