4-[(7-methoxy-2-thiophen-2-ylquinolin-3-yl)methyl]-3-methylpiperazin-2-one

C20H21N3O2S — CID 70724956

IUPAC4-[(7-methoxy-2-thiophen-2-ylquinolin-3-yl)methyl]-3-methylpiperazin-2-one
SMILESCOc1ccc2cc(CN3CCNC(=O)C3C)c(-c3cccs3)nc2c1
InChIInChI=1S/C20H21N3O2S/c1-13-20(24)21-7-8-23(13)12-15-10-14-5-6-16(25-2)11-17(14)22-19(15)18-4-3-9-26-18/h3-6,9-11,13H,7-8,12H2,1-2H3,(H,21,24)
InChIKeyDELZLAACCUGMQQ-UHFFFAOYSA-N
MW367.47 g/mol
LogP3.29
Rot. Bonds4

About 4-[(7-methoxy-2-thiophen-2-ylquinolin-3-yl)methyl]-3-methylpiperazin-2-one

4-[(7-methoxy-2-thiophen-2-ylquinolin-3-yl)methyl]-3-methylpiperazin-2-one (PubChem CID 70724956) has the molecular formula C20H21N3O2S and a molecular weight of 367.47 g/mol. Its IUPAC name is 4-[(7-methoxy-2-thiophen-2-ylquinolin-3-yl)methyl]-3-methylpiperazin-2-one.

Molecular Properties

Compound Name4-[(7-methoxy-2-thiophen-2-ylquinolin-3-yl)methyl]-3-methylpiperazin-2-one
PubChem CID70724956
Molecular FormulaC20H21N3O2S
Molecular Weight367.47 g/mol
Exact Mass367.14
IUPAC Name4-[(7-methoxy-2-thiophen-2-ylquinolin-3-yl)methyl]-3-methylpiperazin-2-one
SMILESCOc1ccc2cc(CN3CCNC(=O)C3C)c(-c3cccs3)nc2c1
InChIInChI=1S/C20H21N3O2S/c1-13-20(24)21-7-8-23(13)12-15-10-14-5-6-16(25-2)11-17(14)22-19(15)18-4-3-9-26-18/h3-6,9-11,13H,7-8,12H2,1-2H3,(H,21,24)
InChIKeyDELZLAACCUGMQQ-UHFFFAOYSA-N
XLogP3.29
TPSA54.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.47
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[(7-methoxy-2-thiophen-2-ylquinolin-3-yl)methyl]-3-methylpiperazin-2-one?
The IUPAC name of 4-[(7-methoxy-2-thiophen-2-ylquinolin-3-yl)methyl]-3-methylpiperazin-2-one (CID 70724956) is 4-[(7-methoxy-2-thiophen-2-ylquinolin-3-yl)methyl]-3-methylpiperazin-2-one.
What is the SMILES notation for 4-[(7-methoxy-2-thiophen-2-ylquinolin-3-yl)methyl]-3-methylpiperazin-2-one?
The canonical SMILES for 4-[(7-methoxy-2-thiophen-2-ylquinolin-3-yl)methyl]-3-methylpiperazin-2-one is COc1ccc2cc(CN3CCNC(=O)C3C)c(-c3cccs3)nc2c1.
What is the InChIKey of 4-[(7-methoxy-2-thiophen-2-ylquinolin-3-yl)methyl]-3-methylpiperazin-2-one?
The InChIKey is DELZLAACCUGMQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N3O2S/c1-13-20(24)21-7-8-23(13)12-15-10-14-5-6-16(25-2)11-17(14)22-19(15)18-4-3-9-26-18/h3-6,9-11,13H,7-8,12H2,1-2H3,(H,21,24).
What are the key properties of 4-[(7-methoxy-2-thiophen-2-ylquinolin-3-yl)methyl]-3-methylpiperazin-2-one?
4-[(7-methoxy-2-thiophen-2-ylquinolin-3-yl)methyl]-3-methylpiperazin-2-one has a molecular weight of 367.47 g/mol, XLogP of 3.29, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(7-methoxy-2-thiophen-2-ylquinolin-3-yl)methyl]-3-methylpiperazin-2-one is sourced from PubChem (CID 70724956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).