tert-butyl 4-(2-ethyl-1-oxoisoquinolin-6-yl)-2-[1-[(2-methylpropan-2-yl)oxycarbonylamino]-7-(1,3-oxazol-2-yl)-7-oxohept-3-enyl]imidazole-1-carboxylate

C34H41N5O7 — CID 166721885

About tert-butyl 4-(2-ethyl-1-oxoisoquinolin-6-yl)-2-[1-[(2-methylpropan-2-yl)oxycarbonylamino]-7-(1,3-oxazol-2-yl)-7-oxohept-3-enyl]imidazole-1-carboxylate

tert-butyl 4-(2-ethyl-1-oxoisoquinolin-6-yl)-2-[1-[(2-methylpropan-2-yl)oxycarbonylamino]-7-(1,3-oxazol-2-yl)-7-oxohept-3-enyl]imidazole-1-carboxylate (PubChem CID 166721885) has the molecular formula C34H41N5O7 and a molecular weight of 631.73 g/mol. Its IUPAC name is tert-butyl 4-(2-ethyl-1-oxoisoquinolin-6-yl)-2-[1-[(2-methylpropan-2-yl)oxycarbonylamino]-7-(1,3-oxazol-2-yl)-7-oxohept-3-enyl]imidazole-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 4-(2-ethyl-1-oxoisoquinolin-6-yl)-2-[1-[(2-methylpropan-2-yl)oxycarbonylamino]-7-(1,3-oxazol-2-yl)-7-oxohept-3-enyl]imidazole-1-carboxylate
• PubChem CID: 166721885
• Molecular Formula: C34H41N5O7
• Molecular Weight: 631.73 g/mol
• Exact Mass: 631.30
• IUPAC Name: tert-butyl 4-(2-ethyl-1-oxoisoquinolin-6-yl)-2-[1-[(2-methylpropan-2-yl)oxycarbonylamino]-7-(1,3-oxazol-2-yl)-7-oxohept-3-enyl]imidazole-1-carboxylate
• SMILES: CCn1ccc2cc(-c3cn(C(=O)OC(C)(C)C)c(C(CC=CCCC(=O)c4ncco4)NC(=O)OC(C)(C)C)n3)ccc2c1=O
• InChI: InChI=1S/C34H41N5O7/c1-8-38-18-16-22-20-23(14-15-24(22)30(38)41)26-21-39(32(43)46-34(5,6)7)28(36-26)25(37-31(42)45-33(2,3)4)12-10-9-11-13-27(40)29-35-17-19-44-29/h9-10,14-21,25H,8,11-13H2,1-7H3,(H,37,42)
• InChIKey: BCMAVKGGVCVRGV-UHFFFAOYSA-N
• XLogP: 6.83
• TPSA: 147.55 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	631.73
LogP ≤ 5	6.83
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(2-ethyl-1-oxoisoquinolin-6-yl)-2-[1-[(2-methylpropan-2-yl)oxycarbonylamino]-7-(1,3-oxazol-2-yl)-7-oxohept-3-enyl]imidazole-1-carboxylate?

The IUPAC name of tert-butyl 4-(2-ethyl-1-oxoisoquinolin-6-yl)-2-[1-[(2-methylpropan-2-yl)oxycarbonylamino]-7-(1,3-oxazol-2-yl)-7-oxohept-3-enyl]imidazole-1-carboxylate (CID 166721885) is tert-butyl 4-(2-ethyl-1-oxoisoquinolin-6-yl)-2-[1-[(2-methylpropan-2-yl)oxycarbonylamino]-7-(1,3-oxazol-2-yl)-7-oxohept-3-enyl]imidazole-1-carboxylate.

What is the SMILES notation for tert-butyl 4-(2-ethyl-1-oxoisoquinolin-6-yl)-2-[1-[(2-methylpropan-2-yl)oxycarbonylamino]-7-(1,3-oxazol-2-yl)-7-oxohept-3-enyl]imidazole-1-carboxylate?

The canonical SMILES for tert-butyl 4-(2-ethyl-1-oxoisoquinolin-6-yl)-2-[1-[(2-methylpropan-2-yl)oxycarbonylamino]-7-(1,3-oxazol-2-yl)-7-oxohept-3-enyl]imidazole-1-carboxylate is CCn1ccc2cc(-c3cn(C(=O)OC(C)(C)C)c(C(CC=CCCC(=O)c4ncco4)NC(=O)OC(C)(C)C)n3)ccc2c1=O.

What is the InChIKey of tert-butyl 4-(2-ethyl-1-oxoisoquinolin-6-yl)-2-[1-[(2-methylpropan-2-yl)oxycarbonylamino]-7-(1,3-oxazol-2-yl)-7-oxohept-3-enyl]imidazole-1-carboxylate?

The InChIKey is BCMAVKGGVCVRGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H41N5O7/c1-8-38-18-16-22-20-23(14-15-24(22)30(38)41)26-21-39(32(43)46-34(5,6)7)28(36-26)25(37-31(42)45-33(2,3)4)12-10-9-11-13-27(40)29-35-17-19-44-29/h9-10,14-21,25H,8,11-13H2,1-7H3,(H,37,42).

What are the key properties of tert-butyl 4-(2-ethyl-1-oxoisoquinolin-6-yl)-2-[1-[(2-methylpropan-2-yl)oxycarbonylamino]-7-(1,3-oxazol-2-yl)-7-oxohept-3-enyl]imidazole-1-carboxylate?

tert-butyl 4-(2-ethyl-1-oxoisoquinolin-6-yl)-2-[1-[(2-methylpropan-2-yl)oxycarbonylamino]-7-(1,3-oxazol-2-yl)-7-oxohept-3-enyl]imidazole-1-carboxylate has a molecular weight of 631.73 g/mol, XLogP of 6.83, 10 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-(2-ethyl-1-oxoisoquinolin-6-yl)-2-[1-[(2-methylpropan-2-yl)oxycarbonylamino]-7-(1,3-oxazol-2-yl)-7-oxohept-3-enyl]imidazole-1-carboxylate is sourced from PubChem (CID 166721885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).