3-[4-[(7-methyl-2-thiophen-2-ylquinolin-3-yl)methyl]piperazin-1-yl]propan-1-ol

C22H27N3OS — CID 70728187

IUPAC3-[4-[(7-methyl-2-thiophen-2-ylquinolin-3-yl)methyl]piperazin-1-yl]propan-1-ol
SMILESCc1ccc2cc(CN3CCN(CCCO)CC3)c(-c3cccs3)nc2c1
InChIInChI=1S/C22H27N3OS/c1-17-5-6-18-15-19(16-25-10-8-24(9-11-25)7-3-12-26)22(23-20(18)14-17)21-4-2-13-27-21/h2,4-6,13-15,26H,3,7-12,16H2,1H3
InChIKeyDPOMZMMCAJLZND-UHFFFAOYSA-N
MW381.55 g/mol
LogP3.77
Rot. Bonds6

About 3-[4-[(7-methyl-2-thiophen-2-ylquinolin-3-yl)methyl]piperazin-1-yl]propan-1-ol

3-[4-[(7-methyl-2-thiophen-2-ylquinolin-3-yl)methyl]piperazin-1-yl]propan-1-ol (PubChem CID 70728187) has the molecular formula C22H27N3OS and a molecular weight of 381.55 g/mol. Its IUPAC name is 3-[4-[(7-methyl-2-thiophen-2-ylquinolin-3-yl)methyl]piperazin-1-yl]propan-1-ol.

Molecular Properties

Compound Name3-[4-[(7-methyl-2-thiophen-2-ylquinolin-3-yl)methyl]piperazin-1-yl]propan-1-ol
PubChem CID70728187
Molecular FormulaC22H27N3OS
Molecular Weight381.55 g/mol
Exact Mass381.19
IUPAC Name3-[4-[(7-methyl-2-thiophen-2-ylquinolin-3-yl)methyl]piperazin-1-yl]propan-1-ol
SMILESCc1ccc2cc(CN3CCN(CCCO)CC3)c(-c3cccs3)nc2c1
InChIInChI=1S/C22H27N3OS/c1-17-5-6-18-15-19(16-25-10-8-24(9-11-25)7-3-12-26)22(23-20(18)14-17)21-4-2-13-27-21/h2,4-6,13-15,26H,3,7-12,16H2,1H3
InChIKeyDPOMZMMCAJLZND-UHFFFAOYSA-N
XLogP3.77
TPSA39.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.55
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[(7-methyl-2-thiophen-2-ylquinolin-3-yl)methyl]piperazin-1-yl]propan-1-ol?
The IUPAC name of 3-[4-[(7-methyl-2-thiophen-2-ylquinolin-3-yl)methyl]piperazin-1-yl]propan-1-ol (CID 70728187) is 3-[4-[(7-methyl-2-thiophen-2-ylquinolin-3-yl)methyl]piperazin-1-yl]propan-1-ol.
What is the SMILES notation for 3-[4-[(7-methyl-2-thiophen-2-ylquinolin-3-yl)methyl]piperazin-1-yl]propan-1-ol?
The canonical SMILES for 3-[4-[(7-methyl-2-thiophen-2-ylquinolin-3-yl)methyl]piperazin-1-yl]propan-1-ol is Cc1ccc2cc(CN3CCN(CCCO)CC3)c(-c3cccs3)nc2c1.
What is the InChIKey of 3-[4-[(7-methyl-2-thiophen-2-ylquinolin-3-yl)methyl]piperazin-1-yl]propan-1-ol?
The InChIKey is DPOMZMMCAJLZND-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N3OS/c1-17-5-6-18-15-19(16-25-10-8-24(9-11-25)7-3-12-26)22(23-20(18)14-17)21-4-2-13-27-21/h2,4-6,13-15,26H,3,7-12,16H2,1H3.
What are the key properties of 3-[4-[(7-methyl-2-thiophen-2-ylquinolin-3-yl)methyl]piperazin-1-yl]propan-1-ol?
3-[4-[(7-methyl-2-thiophen-2-ylquinolin-3-yl)methyl]piperazin-1-yl]propan-1-ol has a molecular weight of 381.55 g/mol, XLogP of 3.77, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[(7-methyl-2-thiophen-2-ylquinolin-3-yl)methyl]piperazin-1-yl]propan-1-ol is sourced from PubChem (CID 70728187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).