5-methyl-2-[(4-methylsulfonylpiperazin-1-yl)methyl]-7-[3-(1-phenylethylamino)phenyl]furo[3,2-c]pyridin-4-one

C28H32N4O4S — CID 86299513

IUPAC5-methyl-2-[(4-methylsulfonylpiperazin-1-yl)methyl]-7-[3-(1-phenylethylamino)phenyl]furo[3,2-c]pyridin-4-one
SMILESCC(Nc1cccc(-c2cn(C)c(=O)c3cc(CN4CCN(S(C)(=O)=O)CC4)oc23)c1)c1ccccc1
InChIInChI=1S/C28H32N4O4S/c1-20(21-8-5-4-6-9-21)29-23-11-7-10-22(16-23)26-19-30(2)28(33)25-17-24(36-27(25)26)18-31-12-14-32(15-13-31)37(3,34)35/h4-11,16-17,19-20,29H,12-15,18H2,1-3H3
InChIKeyWEMVJRAJRHBMHP-UHFFFAOYSA-N
MW520.66 g/mol
LogP4.05
Rot. Bonds7

About 5-methyl-2-[(4-methylsulfonylpiperazin-1-yl)methyl]-7-[3-(1-phenylethylamino)phenyl]furo[3,2-c]pyridin-4-one

5-methyl-2-[(4-methylsulfonylpiperazin-1-yl)methyl]-7-[3-(1-phenylethylamino)phenyl]furo[3,2-c]pyridin-4-one (PubChem CID 86299513) has the molecular formula C28H32N4O4S and a molecular weight of 520.66 g/mol. Its IUPAC name is 5-methyl-2-[(4-methylsulfonylpiperazin-1-yl)methyl]-7-[3-(1-phenylethylamino)phenyl]furo[3,2-c]pyridin-4-one.

Molecular Properties

Compound Name5-methyl-2-[(4-methylsulfonylpiperazin-1-yl)methyl]-7-[3-(1-phenylethylamino)phenyl]furo[3,2-c]pyridin-4-one
PubChem CID86299513
Molecular FormulaC28H32N4O4S
Molecular Weight520.66 g/mol
Exact Mass520.21
IUPAC Name5-methyl-2-[(4-methylsulfonylpiperazin-1-yl)methyl]-7-[3-(1-phenylethylamino)phenyl]furo[3,2-c]pyridin-4-one
SMILESCC(Nc1cccc(-c2cn(C)c(=O)c3cc(CN4CCN(S(C)(=O)=O)CC4)oc23)c1)c1ccccc1
InChIInChI=1S/C28H32N4O4S/c1-20(21-8-5-4-6-9-21)29-23-11-7-10-22(16-23)26-19-30(2)28(33)25-17-24(36-27(25)26)18-31-12-14-32(15-13-31)37(3,34)35/h4-11,16-17,19-20,29H,12-15,18H2,1-3H3
InChIKeyWEMVJRAJRHBMHP-UHFFFAOYSA-N
XLogP4.05
TPSA87.79 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500520.66
LogP ≤ 54.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 5-methyl-2-[(4-methylsulfonylpiperazin-1-yl)methyl]-7-[3-(1-phenylethylamino)phenyl]furo[3,2-c]pyridin-4-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-methyl-2-[(4-methylsulfonylpiperazin-1-yl)methyl]-7-[3-(1-phenylethylamino)phenyl]furo[3,2-c]pyridin-4-one?
The IUPAC name of 5-methyl-2-[(4-methylsulfonylpiperazin-1-yl)methyl]-7-[3-(1-phenylethylamino)phenyl]furo[3,2-c]pyridin-4-one (CID 86299513) is 5-methyl-2-[(4-methylsulfonylpiperazin-1-yl)methyl]-7-[3-(1-phenylethylamino)phenyl]furo[3,2-c]pyridin-4-one.
What is the SMILES notation for 5-methyl-2-[(4-methylsulfonylpiperazin-1-yl)methyl]-7-[3-(1-phenylethylamino)phenyl]furo[3,2-c]pyridin-4-one?
The canonical SMILES for 5-methyl-2-[(4-methylsulfonylpiperazin-1-yl)methyl]-7-[3-(1-phenylethylamino)phenyl]furo[3,2-c]pyridin-4-one is CC(Nc1cccc(-c2cn(C)c(=O)c3cc(CN4CCN(S(C)(=O)=O)CC4)oc23)c1)c1ccccc1.
What is the InChIKey of 5-methyl-2-[(4-methylsulfonylpiperazin-1-yl)methyl]-7-[3-(1-phenylethylamino)phenyl]furo[3,2-c]pyridin-4-one?
The InChIKey is WEMVJRAJRHBMHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32N4O4S/c1-20(21-8-5-4-6-9-21)29-23-11-7-10-22(16-23)26-19-30(2)28(33)25-17-24(36-27(25)26)18-31-12-14-32(15-13-31)37(3,34)35/h4-11,16-17,19-20,29H,12-15,18H2,1-3H3.
What are the key properties of 5-methyl-2-[(4-methylsulfonylpiperazin-1-yl)methyl]-7-[3-(1-phenylethylamino)phenyl]furo[3,2-c]pyridin-4-one?
5-methyl-2-[(4-methylsulfonylpiperazin-1-yl)methyl]-7-[3-(1-phenylethylamino)phenyl]furo[3,2-c]pyridin-4-one has a molecular weight of 520.66 g/mol, XLogP of 4.05, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-2-[(4-methylsulfonylpiperazin-1-yl)methyl]-7-[3-(1-phenylethylamino)phenyl]furo[3,2-c]pyridin-4-one is sourced from PubChem (CID 86299513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).