2-(2-amino-5-thiophen-2-ylphenyl)-1-(8-cyclopropyl-7-piperazin-1-ylisoquinolin-3-yl)ethanone

C28H28N4OS — CID 149474615

IUPAC2-(2-amino-5-thiophen-2-ylphenyl)-1-(8-cyclopropyl-7-piperazin-1-ylisoquinolin-3-yl)ethanone
SMILESNc1ccc(-c2cccs2)cc1CC(=O)c1cc2ccc(N3CCNCC3)c(C3CC3)c2cn1
InChIInChI=1S/C28H28N4OS/c29-23-7-5-20(27-2-1-13-34-27)14-21(23)16-26(33)24-15-19-6-8-25(32-11-9-30-10-12-32)28(18-3-4-18)22(19)17-31-24/h1-2,5-8,13-15,17-18,30H,3-4,9-12,16,29H2
InChIKeyZCAMZBQNYODURC-UHFFFAOYSA-N
MW468.63 g/mol
LogP5.26
Rot. Bonds6

About 2-(2-amino-5-thiophen-2-ylphenyl)-1-(8-cyclopropyl-7-piperazin-1-ylisoquinolin-3-yl)ethanone

2-(2-amino-5-thiophen-2-ylphenyl)-1-(8-cyclopropyl-7-piperazin-1-ylisoquinolin-3-yl)ethanone (PubChem CID 149474615) has the molecular formula C28H28N4OS and a molecular weight of 468.63 g/mol. Its IUPAC name is 2-(2-amino-5-thiophen-2-ylphenyl)-1-(8-cyclopropyl-7-piperazin-1-ylisoquinolin-3-yl)ethanone.

Molecular Properties

Compound Name2-(2-amino-5-thiophen-2-ylphenyl)-1-(8-cyclopropyl-7-piperazin-1-ylisoquinolin-3-yl)ethanone
PubChem CID149474615
Molecular FormulaC28H28N4OS
Molecular Weight468.63 g/mol
Exact Mass468.20
IUPAC Name2-(2-amino-5-thiophen-2-ylphenyl)-1-(8-cyclopropyl-7-piperazin-1-ylisoquinolin-3-yl)ethanone
SMILESNc1ccc(-c2cccs2)cc1CC(=O)c1cc2ccc(N3CCNCC3)c(C3CC3)c2cn1
InChIInChI=1S/C28H28N4OS/c29-23-7-5-20(27-2-1-13-34-27)14-21(23)16-26(33)24-15-19-6-8-25(32-11-9-30-10-12-32)28(18-3-4-18)22(19)17-31-24/h1-2,5-8,13-15,17-18,30H,3-4,9-12,16,29H2
InChIKeyZCAMZBQNYODURC-UHFFFAOYSA-N
XLogP5.26
TPSA71.25 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.63
LogP ≤ 55.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(2-amino-5-thiophen-2-ylphenyl)-1-(8-cyclopropyl-7-piperazin-1-ylisoquinolin-3-yl)ethanone?
The IUPAC name of 2-(2-amino-5-thiophen-2-ylphenyl)-1-(8-cyclopropyl-7-piperazin-1-ylisoquinolin-3-yl)ethanone (CID 149474615) is 2-(2-amino-5-thiophen-2-ylphenyl)-1-(8-cyclopropyl-7-piperazin-1-ylisoquinolin-3-yl)ethanone.
What is the SMILES notation for 2-(2-amino-5-thiophen-2-ylphenyl)-1-(8-cyclopropyl-7-piperazin-1-ylisoquinolin-3-yl)ethanone?
The canonical SMILES for 2-(2-amino-5-thiophen-2-ylphenyl)-1-(8-cyclopropyl-7-piperazin-1-ylisoquinolin-3-yl)ethanone is Nc1ccc(-c2cccs2)cc1CC(=O)c1cc2ccc(N3CCNCC3)c(C3CC3)c2cn1.
What is the InChIKey of 2-(2-amino-5-thiophen-2-ylphenyl)-1-(8-cyclopropyl-7-piperazin-1-ylisoquinolin-3-yl)ethanone?
The InChIKey is ZCAMZBQNYODURC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28N4OS/c29-23-7-5-20(27-2-1-13-34-27)14-21(23)16-26(33)24-15-19-6-8-25(32-11-9-30-10-12-32)28(18-3-4-18)22(19)17-31-24/h1-2,5-8,13-15,17-18,30H,3-4,9-12,16,29H2.
What are the key properties of 2-(2-amino-5-thiophen-2-ylphenyl)-1-(8-cyclopropyl-7-piperazin-1-ylisoquinolin-3-yl)ethanone?
2-(2-amino-5-thiophen-2-ylphenyl)-1-(8-cyclopropyl-7-piperazin-1-ylisoquinolin-3-yl)ethanone has a molecular weight of 468.63 g/mol, XLogP of 5.26, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-amino-5-thiophen-2-ylphenyl)-1-(8-cyclopropyl-7-piperazin-1-ylisoquinolin-3-yl)ethanone is sourced from PubChem (CID 149474615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).