1-[3-[[2-(4-methoxyphenyl)-7-methylsulfanylquinolin-3-yl]methylamino]propyl]pyrrolidin-2-one

C25H29N3O2S — CID 42432717

IUPAC1-[3-[[2-(4-methoxyphenyl)-7-methylsulfanylquinolin-3-yl]methylamino]propyl]pyrrolidin-2-one
SMILESCOc1ccc(-c2nc3cc(SC)ccc3cc2CNCCCN2CCCC2=O)cc1
InChIInChI=1S/C25H29N3O2S/c1-30-21-9-6-18(7-10-21)25-20(15-19-8-11-22(31-2)16-23(19)27-25)17-26-12-4-14-28-13-3-5-24(28)29/h6-11,15-16,26H,3-5,12-14,17H2,1-2H3
InChIKeyPMXKGXFKAVKDJA-UHFFFAOYSA-N
MW435.59 g/mol
LogP4.73
Rot. Bonds9

About 1-[3-[[2-(4-methoxyphenyl)-7-methylsulfanylquinolin-3-yl]methylamino]propyl]pyrrolidin-2-one

1-[3-[[2-(4-methoxyphenyl)-7-methylsulfanylquinolin-3-yl]methylamino]propyl]pyrrolidin-2-one (PubChem CID 42432717) has the molecular formula C25H29N3O2S and a molecular weight of 435.59 g/mol. Its IUPAC name is 1-[3-[[2-(4-methoxyphenyl)-7-methylsulfanylquinolin-3-yl]methylamino]propyl]pyrrolidin-2-one.

Molecular Properties

Compound Name1-[3-[[2-(4-methoxyphenyl)-7-methylsulfanylquinolin-3-yl]methylamino]propyl]pyrrolidin-2-one
PubChem CID42432717
Molecular FormulaC25H29N3O2S
Molecular Weight435.59 g/mol
Exact Mass435.20
IUPAC Name1-[3-[[2-(4-methoxyphenyl)-7-methylsulfanylquinolin-3-yl]methylamino]propyl]pyrrolidin-2-one
SMILESCOc1ccc(-c2nc3cc(SC)ccc3cc2CNCCCN2CCCC2=O)cc1
InChIInChI=1S/C25H29N3O2S/c1-30-21-9-6-18(7-10-21)25-20(15-19-8-11-22(31-2)16-23(19)27-25)17-26-12-4-14-28-13-3-5-24(28)29/h6-11,15-16,26H,3-5,12-14,17H2,1-2H3
InChIKeyPMXKGXFKAVKDJA-UHFFFAOYSA-N
XLogP4.73
TPSA54.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.59
LogP ≤ 54.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[[2-(4-methoxyphenyl)-7-methylsulfanylquinolin-3-yl]methylamino]propyl]pyrrolidin-2-one?
The IUPAC name of 1-[3-[[2-(4-methoxyphenyl)-7-methylsulfanylquinolin-3-yl]methylamino]propyl]pyrrolidin-2-one (CID 42432717) is 1-[3-[[2-(4-methoxyphenyl)-7-methylsulfanylquinolin-3-yl]methylamino]propyl]pyrrolidin-2-one.
What is the SMILES notation for 1-[3-[[2-(4-methoxyphenyl)-7-methylsulfanylquinolin-3-yl]methylamino]propyl]pyrrolidin-2-one?
The canonical SMILES for 1-[3-[[2-(4-methoxyphenyl)-7-methylsulfanylquinolin-3-yl]methylamino]propyl]pyrrolidin-2-one is COc1ccc(-c2nc3cc(SC)ccc3cc2CNCCCN2CCCC2=O)cc1.
What is the InChIKey of 1-[3-[[2-(4-methoxyphenyl)-7-methylsulfanylquinolin-3-yl]methylamino]propyl]pyrrolidin-2-one?
The InChIKey is PMXKGXFKAVKDJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N3O2S/c1-30-21-9-6-18(7-10-21)25-20(15-19-8-11-22(31-2)16-23(19)27-25)17-26-12-4-14-28-13-3-5-24(28)29/h6-11,15-16,26H,3-5,12-14,17H2,1-2H3.
What are the key properties of 1-[3-[[2-(4-methoxyphenyl)-7-methylsulfanylquinolin-3-yl]methylamino]propyl]pyrrolidin-2-one?
1-[3-[[2-(4-methoxyphenyl)-7-methylsulfanylquinolin-3-yl]methylamino]propyl]pyrrolidin-2-one has a molecular weight of 435.59 g/mol, XLogP of 4.73, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[[2-(4-methoxyphenyl)-7-methylsulfanylquinolin-3-yl]methylamino]propyl]pyrrolidin-2-one is sourced from PubChem (CID 42432717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).