ethyl 2-[4-[4-[[5-cyano-4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]-2-cyclopropyl-1-oxoisoquinolin-6-yl]piperazin-1-yl]acetate

C31H31FN6O3S — CID 155378132

About ethyl 2-[4-[4-[[5-cyano-4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]-2-cyclopropyl-1-oxoisoquinolin-6-yl]piperazin-1-yl]acetate

ethyl 2-[4-[4-[[5-cyano-4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]-2-cyclopropyl-1-oxoisoquinolin-6-yl]piperazin-1-yl]acetate (PubChem CID 155378132) has the molecular formula C31H31FN6O3S and a molecular weight of 586.69 g/mol. Its IUPAC name is ethyl 2-[4-[4-[[5-cyano-4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]-2-cyclopropyl-1-oxoisoquinolin-6-yl]piperazin-1-yl]acetate.

Molecular Properties

• Compound Name: ethyl 2-[4-[4-[[5-cyano-4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]-2-cyclopropyl-1-oxoisoquinolin-6-yl]piperazin-1-yl]acetate
• PubChem CID: 155378132
• Molecular Formula: C31H31FN6O3S
• Molecular Weight: 586.69 g/mol
• Exact Mass: 586.22
• IUPAC Name: ethyl 2-[4-[4-[[5-cyano-4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]-2-cyclopropyl-1-oxoisoquinolin-6-yl]piperazin-1-yl]acetate
• SMILES: CCOC(=O)CN1CCN(c2ccc3c(=O)n(C4CC4)cc(N(C)c4nc(-c5ccc(F)cc5)c(C#N)s4)c3c2)CC1
• InChI: InChI=1S/C31H31FN6O3S/c1-3-41-28(39)19-36-12-14-37(15-13-36)23-10-11-24-25(16-23)26(18-38(30(24)40)22-8-9-22)35(2)31-34-29(27(17-33)42-31)20-4-6-21(32)7-5-20/h4-7,10-11,16,18,22H,3,8-9,12-15,19H2,1-2H3
• InChIKey: FFLRZCYWDWHOGZ-UHFFFAOYSA-N
• XLogP: 4.92
• TPSA: 94.70 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	586.69
LogP ≤ 5	4.92
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-[4-[[5-cyano-4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]-2-cyclopropyl-1-oxoisoquinolin-6-yl]piperazin-1-yl]acetate?

The IUPAC name of ethyl 2-[4-[4-[[5-cyano-4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]-2-cyclopropyl-1-oxoisoquinolin-6-yl]piperazin-1-yl]acetate (CID 155378132) is ethyl 2-[4-[4-[[5-cyano-4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]-2-cyclopropyl-1-oxoisoquinolin-6-yl]piperazin-1-yl]acetate.

What is the SMILES notation for ethyl 2-[4-[4-[[5-cyano-4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]-2-cyclopropyl-1-oxoisoquinolin-6-yl]piperazin-1-yl]acetate?

The canonical SMILES for ethyl 2-[4-[4-[[5-cyano-4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]-2-cyclopropyl-1-oxoisoquinolin-6-yl]piperazin-1-yl]acetate is CCOC(=O)CN1CCN(c2ccc3c(=O)n(C4CC4)cc(N(C)c4nc(-c5ccc(F)cc5)c(C#N)s4)c3c2)CC1.

What is the InChIKey of ethyl 2-[4-[4-[[5-cyano-4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]-2-cyclopropyl-1-oxoisoquinolin-6-yl]piperazin-1-yl]acetate?

The InChIKey is FFLRZCYWDWHOGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H31FN6O3S/c1-3-41-28(39)19-36-12-14-37(15-13-36)23-10-11-24-25(16-23)26(18-38(30(24)40)22-8-9-22)35(2)31-34-29(27(17-33)42-31)20-4-6-21(32)7-5-20/h4-7,10-11,16,18,22H,3,8-9,12-15,19H2,1-2H3.

What are the key properties of ethyl 2-[4-[4-[[5-cyano-4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]-2-cyclopropyl-1-oxoisoquinolin-6-yl]piperazin-1-yl]acetate?

ethyl 2-[4-[4-[[5-cyano-4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]-2-cyclopropyl-1-oxoisoquinolin-6-yl]piperazin-1-yl]acetate has a molecular weight of 586.69 g/mol, XLogP of 4.92, 8 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[4-[4-[[5-cyano-4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]-2-cyclopropyl-1-oxoisoquinolin-6-yl]piperazin-1-yl]acetate is sourced from PubChem (CID 155378132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).