3-(1-aminoisoquinolin-6-yl)-1-[4-chloro-5-[(3-piperazin-1-ylphenoxy)methyl]thiophen-2-yl]propan-1-one;methane

C28H31ClN4O2S — CID 167563046

About 3-(1-aminoisoquinolin-6-yl)-1-[4-chloro-5-[(3-piperazin-1-ylphenoxy)methyl]thiophen-2-yl]propan-1-one;methane

3-(1-aminoisoquinolin-6-yl)-1-[4-chloro-5-[(3-piperazin-1-ylphenoxy)methyl]thiophen-2-yl]propan-1-one;methane (PubChem CID 167563046) has the molecular formula C28H31ClN4O2S and a molecular weight of 523.10 g/mol. Its IUPAC name is 3-(1-aminoisoquinolin-6-yl)-1-[4-chloro-5-[(3-piperazin-1-ylphenoxy)methyl]thiophen-2-yl]propan-1-one;methane.

Molecular Properties

• Compound Name: 3-(1-aminoisoquinolin-6-yl)-1-[4-chloro-5-[(3-piperazin-1-ylphenoxy)methyl]thiophen-2-yl]propan-1-one;methane
• PubChem CID: 167563046
• Molecular Formula: C28H31ClN4O2S
• Molecular Weight: 523.10 g/mol
• Exact Mass: 522.19
• IUPAC Name: 3-(1-aminoisoquinolin-6-yl)-1-[4-chloro-5-[(3-piperazin-1-ylphenoxy)methyl]thiophen-2-yl]propan-1-one;methane
• SMILES: C.Nc1nccc2cc(CCC(=O)c3cc(Cl)c(COc4cccc(N5CCNCC5)c4)s3)ccc12
• InChI: InChI=1S/C27H27ClN4O2S.CH4/c28-23-16-25(24(33)7-5-18-4-6-22-19(14-18)8-9-31-27(22)29)35-26(23)17-34-21-3-1-2-20(15-21)32-12-10-30-11-13-32;/h1-4,6,8-9,14-16,30H,5,7,10-13,17H2,(H2,29,31);1H4
• InChIKey: DXJLDXUPLFXPDA-UHFFFAOYSA-N
• XLogP: 5.97
• TPSA: 80.48 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	523.10
LogP ≤ 5	5.97
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 3-(1-aminoisoquinolin-6-yl)-1-[4-chloro-5-[(3-piperazin-1-ylphenoxy)methyl]thiophen-2-yl]propan-1-one;methane?

The IUPAC name of 3-(1-aminoisoquinolin-6-yl)-1-[4-chloro-5-[(3-piperazin-1-ylphenoxy)methyl]thiophen-2-yl]propan-1-one;methane (CID 167563046) is 3-(1-aminoisoquinolin-6-yl)-1-[4-chloro-5-[(3-piperazin-1-ylphenoxy)methyl]thiophen-2-yl]propan-1-one;methane.

What is the SMILES notation for 3-(1-aminoisoquinolin-6-yl)-1-[4-chloro-5-[(3-piperazin-1-ylphenoxy)methyl]thiophen-2-yl]propan-1-one;methane?

The canonical SMILES for 3-(1-aminoisoquinolin-6-yl)-1-[4-chloro-5-[(3-piperazin-1-ylphenoxy)methyl]thiophen-2-yl]propan-1-one;methane is C.Nc1nccc2cc(CCC(=O)c3cc(Cl)c(COc4cccc(N5CCNCC5)c4)s3)ccc12.

What is the InChIKey of 3-(1-aminoisoquinolin-6-yl)-1-[4-chloro-5-[(3-piperazin-1-ylphenoxy)methyl]thiophen-2-yl]propan-1-one;methane?

The InChIKey is DXJLDXUPLFXPDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27ClN4O2S.CH4/c28-23-16-25(24(33)7-5-18-4-6-22-19(14-18)8-9-31-27(22)29)35-26(23)17-34-21-3-1-2-20(15-21)32-12-10-30-11-13-32;/h1-4,6,8-9,14-16,30H,5,7,10-13,17H2,(H2,29,31);1H4.

What are the key properties of 3-(1-aminoisoquinolin-6-yl)-1-[4-chloro-5-[(3-piperazin-1-ylphenoxy)methyl]thiophen-2-yl]propan-1-one;methane?

3-(1-aminoisoquinolin-6-yl)-1-[4-chloro-5-[(3-piperazin-1-ylphenoxy)methyl]thiophen-2-yl]propan-1-one;methane has a molecular weight of 523.10 g/mol, XLogP of 5.97, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(1-aminoisoquinolin-6-yl)-1-[4-chloro-5-[(3-piperazin-1-ylphenoxy)methyl]thiophen-2-yl]propan-1-one;methane is sourced from PubChem (CID 167563046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).