tert-butyl 4-[2-[2-[[(3S)-5-ethoxy-5-oxopent-1-yn-3-yl]amino]-2-oxoethyl]-1-oxo-3,4-dihydroisoquinolin-7-yl]piperazine-1-carboxylate

C27H36N4O6 — CID 86751218

About tert-butyl 4-[2-[2-[[(3S)-5-ethoxy-5-oxopent-1-yn-3-yl]amino]-2-oxoethyl]-1-oxo-3,4-dihydroisoquinolin-7-yl]piperazine-1-carboxylate

tert-butyl 4-[2-[2-[[(3S)-5-ethoxy-5-oxopent-1-yn-3-yl]amino]-2-oxoethyl]-1-oxo-3,4-dihydroisoquinolin-7-yl]piperazine-1-carboxylate (PubChem CID 86751218) has the molecular formula C27H36N4O6 and a molecular weight of 512.61 g/mol. Its IUPAC name is tert-butyl 4-[2-[2-[[(3S)-5-ethoxy-5-oxopent-1-yn-3-yl]amino]-2-oxoethyl]-1-oxo-3,4-dihydroisoquinolin-7-yl]piperazine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 4-[2-[2-[[(3S)-5-ethoxy-5-oxopent-1-yn-3-yl]amino]-2-oxoethyl]-1-oxo-3,4-dihydroisoquinolin-7-yl]piperazine-1-carboxylate
• PubChem CID: 86751218
• Molecular Formula: C27H36N4O6
• Molecular Weight: 512.61 g/mol
• Exact Mass: 512.26
• IUPAC Name: tert-butyl 4-[2-[2-[[(3S)-5-ethoxy-5-oxopent-1-yn-3-yl]amino]-2-oxoethyl]-1-oxo-3,4-dihydroisoquinolin-7-yl]piperazine-1-carboxylate
• SMILES: C#C[C@H](CC(=O)OCC)NC(=O)CN1CCc2ccc(N3CCN(C(=O)OC(C)(C)C)CC3)cc2C1=O
• InChI: InChI=1S/C27H36N4O6/c1-6-20(16-24(33)36-7-2)28-23(32)18-31-11-10-19-8-9-21(17-22(19)25(31)34)29-12-14-30(15-13-29)26(35)37-27(3,4)5/h1,8-9,17,20H,7,10-16,18H2,2-5H3,(H,28,32)/t20-/m1/s1
• InChIKey: VXHGNEBONWQXET-HXUWFJFHSA-N
• XLogP: 1.81
• TPSA: 108.49 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	512.61
LogP ≤ 5	1.81
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[2-[2-[[(3S)-5-ethoxy-5-oxopent-1-yn-3-yl]amino]-2-oxoethyl]-1-oxo-3,4-dihydroisoquinolin-7-yl]piperazine-1-carboxylate?

The IUPAC name of tert-butyl 4-[2-[2-[[(3S)-5-ethoxy-5-oxopent-1-yn-3-yl]amino]-2-oxoethyl]-1-oxo-3,4-dihydroisoquinolin-7-yl]piperazine-1-carboxylate (CID 86751218) is tert-butyl 4-[2-[2-[[(3S)-5-ethoxy-5-oxopent-1-yn-3-yl]amino]-2-oxoethyl]-1-oxo-3,4-dihydroisoquinolin-7-yl]piperazine-1-carboxylate.

What is the SMILES notation for tert-butyl 4-[2-[2-[[(3S)-5-ethoxy-5-oxopent-1-yn-3-yl]amino]-2-oxoethyl]-1-oxo-3,4-dihydroisoquinolin-7-yl]piperazine-1-carboxylate?

The canonical SMILES for tert-butyl 4-[2-[2-[[(3S)-5-ethoxy-5-oxopent-1-yn-3-yl]amino]-2-oxoethyl]-1-oxo-3,4-dihydroisoquinolin-7-yl]piperazine-1-carboxylate is C#C[C@H](CC(=O)OCC)NC(=O)CN1CCc2ccc(N3CCN(C(=O)OC(C)(C)C)CC3)cc2C1=O.

What is the InChIKey of tert-butyl 4-[2-[2-[[(3S)-5-ethoxy-5-oxopent-1-yn-3-yl]amino]-2-oxoethyl]-1-oxo-3,4-dihydroisoquinolin-7-yl]piperazine-1-carboxylate?

The InChIKey is VXHGNEBONWQXET-HXUWFJFHSA-N. The full InChI is InChI=1S/C27H36N4O6/c1-6-20(16-24(33)36-7-2)28-23(32)18-31-11-10-19-8-9-21(17-22(19)25(31)34)29-12-14-30(15-13-29)26(35)37-27(3,4)5/h1,8-9,17,20H,7,10-16,18H2,2-5H3,(H,28,32)/t20-/m1/s1.

What are the key properties of tert-butyl 4-[2-[2-[[(3S)-5-ethoxy-5-oxopent-1-yn-3-yl]amino]-2-oxoethyl]-1-oxo-3,4-dihydroisoquinolin-7-yl]piperazine-1-carboxylate?

tert-butyl 4-[2-[2-[[(3S)-5-ethoxy-5-oxopent-1-yn-3-yl]amino]-2-oxoethyl]-1-oxo-3,4-dihydroisoquinolin-7-yl]piperazine-1-carboxylate has a molecular weight of 512.61 g/mol, XLogP of 1.81, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[2-[2-[[(3S)-5-ethoxy-5-oxopent-1-yn-3-yl]amino]-2-oxoethyl]-1-oxo-3,4-dihydroisoquinolin-7-yl]piperazine-1-carboxylate is sourced from PubChem (CID 86751218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).