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

C27H27ClN4O2S — CID 167604497

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

3-(1-aminoisoquinolin-6-yl)-1-[4-chloro-5-[(4-piperazin-1-ylphenoxy)methyl]thiophen-2-yl]propan-1-one (PubChem CID 167604497) has the molecular formula C27H27ClN4O2S and a molecular weight of 507.06 g/mol. Its IUPAC name is 3-(1-aminoisoquinolin-6-yl)-1-[4-chloro-5-[(4-piperazin-1-ylphenoxy)methyl]thiophen-2-yl]propan-1-one.

Molecular Properties

• Compound Name: 3-(1-aminoisoquinolin-6-yl)-1-[4-chloro-5-[(4-piperazin-1-ylphenoxy)methyl]thiophen-2-yl]propan-1-one
• PubChem CID: 167604497
• Molecular Formula: C27H27ClN4O2S
• Molecular Weight: 507.06 g/mol
• Exact Mass: 506.15
• IUPAC Name: 3-(1-aminoisoquinolin-6-yl)-1-[4-chloro-5-[(4-piperazin-1-ylphenoxy)methyl]thiophen-2-yl]propan-1-one
• SMILES: Nc1nccc2cc(CCC(=O)c3cc(Cl)c(COc4ccc(N5CCNCC5)cc4)s3)ccc12
• InChI: InChI=1S/C27H27ClN4O2S/c28-23-16-25(24(33)8-2-18-1-7-22-19(15-18)9-10-31-27(22)29)35-26(23)17-34-21-5-3-20(4-6-21)32-13-11-30-12-14-32/h1,3-7,9-10,15-16,30H,2,8,11-14,17H2,(H2,29,31)
• InChIKey: UHVBWGIJXIVKLB-UHFFFAOYSA-N
• XLogP: 5.34
• TPSA: 80.48 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	507.06
LogP ≤ 5	5.34
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 3-(1-aminoisoquinolin-6-yl)-1-[4-chloro-5-[(4-piperazin-1-ylphenoxy)methyl]thiophen-2-yl]propan-1-one (CID 167604497) is 3-(1-aminoisoquinolin-6-yl)-1-[4-chloro-5-[(4-piperazin-1-ylphenoxy)methyl]thiophen-2-yl]propan-1-one.

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

The canonical SMILES for 3-(1-aminoisoquinolin-6-yl)-1-[4-chloro-5-[(4-piperazin-1-ylphenoxy)methyl]thiophen-2-yl]propan-1-one is Nc1nccc2cc(CCC(=O)c3cc(Cl)c(COc4ccc(N5CCNCC5)cc4)s3)ccc12.

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

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

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

3-(1-aminoisoquinolin-6-yl)-1-[4-chloro-5-[(4-piperazin-1-ylphenoxy)methyl]thiophen-2-yl]propan-1-one has a molecular weight of 507.06 g/mol, XLogP of 5.34, 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-[(4-piperazin-1-ylphenoxy)methyl]thiophen-2-yl]propan-1-one is sourced from PubChem (CID 167604497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).