tert-butyl 4-[3-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-thiophen-2-ylphenyl]acetyl]isoquinolin-7-yl]piperazine-1-carboxylate

C35H40N4O5S — CID 162167760

About tert-butyl 4-[3-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-thiophen-2-ylphenyl]acetyl]isoquinolin-7-yl]piperazine-1-carboxylate

tert-butyl 4-[3-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-thiophen-2-ylphenyl]acetyl]isoquinolin-7-yl]piperazine-1-carboxylate (PubChem CID 162167760) has the molecular formula C35H40N4O5S and a molecular weight of 628.80 g/mol. Its IUPAC name is tert-butyl 4-[3-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-thiophen-2-ylphenyl]acetyl]isoquinolin-7-yl]piperazine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 4-[3-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-thiophen-2-ylphenyl]acetyl]isoquinolin-7-yl]piperazine-1-carboxylate
• PubChem CID: 162167760
• Molecular Formula: C35H40N4O5S
• Molecular Weight: 628.80 g/mol
• Exact Mass: 628.27
• IUPAC Name: tert-butyl 4-[3-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-thiophen-2-ylphenyl]acetyl]isoquinolin-7-yl]piperazine-1-carboxylate
• SMILES: CC(C)(C)OC(=O)Nc1ccc(-c2cccs2)cc1CC(=O)c1cc2ccc(N3CCN(C(=O)OC(C)(C)C)CC3)cc2cn1
• InChI: InChI=1S/C35H40N4O5S/c1-34(2,3)43-32(41)37-28-12-10-24(31-8-7-17-45-31)18-25(28)21-30(40)29-20-23-9-11-27(19-26(23)22-36-29)38-13-15-39(16-14-38)33(42)44-35(4,5)6/h7-12,17-20,22H,13-16,21H2,1-6H3,(H,37,41)
• InChIKey: SJTINSFYLYNOBO-UHFFFAOYSA-N
• XLogP: 7.79
• TPSA: 101.07 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	628.80
LogP ≤ 5	7.79
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[3-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-thiophen-2-ylphenyl]acetyl]isoquinolin-7-yl]piperazine-1-carboxylate?

The IUPAC name of tert-butyl 4-[3-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-thiophen-2-ylphenyl]acetyl]isoquinolin-7-yl]piperazine-1-carboxylate (CID 162167760) is tert-butyl 4-[3-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-thiophen-2-ylphenyl]acetyl]isoquinolin-7-yl]piperazine-1-carboxylate.

What is the SMILES notation for tert-butyl 4-[3-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-thiophen-2-ylphenyl]acetyl]isoquinolin-7-yl]piperazine-1-carboxylate?

The canonical SMILES for tert-butyl 4-[3-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-thiophen-2-ylphenyl]acetyl]isoquinolin-7-yl]piperazine-1-carboxylate is CC(C)(C)OC(=O)Nc1ccc(-c2cccs2)cc1CC(=O)c1cc2ccc(N3CCN(C(=O)OC(C)(C)C)CC3)cc2cn1.

What is the InChIKey of tert-butyl 4-[3-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-thiophen-2-ylphenyl]acetyl]isoquinolin-7-yl]piperazine-1-carboxylate?

The InChIKey is SJTINSFYLYNOBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H40N4O5S/c1-34(2,3)43-32(41)37-28-12-10-24(31-8-7-17-45-31)18-25(28)21-30(40)29-20-23-9-11-27(19-26(23)22-36-29)38-13-15-39(16-14-38)33(42)44-35(4,5)6/h7-12,17-20,22H,13-16,21H2,1-6H3,(H,37,41).

What are the key properties of tert-butyl 4-[3-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-thiophen-2-ylphenyl]acetyl]isoquinolin-7-yl]piperazine-1-carboxylate?

tert-butyl 4-[3-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-thiophen-2-ylphenyl]acetyl]isoquinolin-7-yl]piperazine-1-carboxylate has a molecular weight of 628.80 g/mol, XLogP of 7.79, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[3-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-thiophen-2-ylphenyl]acetyl]isoquinolin-7-yl]piperazine-1-carboxylate is sourced from PubChem (CID 162167760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).