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

C27H27ClN4O2S — CID 167604497

IUPAC3-(1-aminoisoquinolin-6-yl)-1-[4-chloro-5-[(4-piperazin-1-ylphenoxy)methyl]thiophen-2-yl]propan-1-one
SMILESNc1nccc2cc(CCC(=O)c3cc(Cl)c(COc4ccc(N5CCNCC5)cc4)s3)ccc12
InChIInChI=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)
InChIKeyUHVBWGIJXIVKLB-UHFFFAOYSA-N
MW507.06 g/mol
LogP5.34
Rot. Bonds8

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 Name3-(1-aminoisoquinolin-6-yl)-1-[4-chloro-5-[(4-piperazin-1-ylphenoxy)methyl]thiophen-2-yl]propan-1-one
PubChem CID167604497
Molecular FormulaC27H27ClN4O2S
Molecular Weight507.06 g/mol
Exact Mass506.15
IUPAC Name3-(1-aminoisoquinolin-6-yl)-1-[4-chloro-5-[(4-piperazin-1-ylphenoxy)methyl]thiophen-2-yl]propan-1-one
SMILESNc1nccc2cc(CCC(=O)c3cc(Cl)c(COc4ccc(N5CCNCC5)cc4)s3)ccc12
InChIInChI=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)
InChIKeyUHVBWGIJXIVKLB-UHFFFAOYSA-N
XLogP5.34
TPSA80.48 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500507.06
LogP ≤ 55.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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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).