tert-butyl N-[[7-[2-(1,3-dioxoisoindol-2-yl)oxyethoxy]-3,4-dihydro-1H-isoquinolin-2-yl]-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]carbamate

C30H36N4O8 — CID 158669449

About tert-butyl N-[[7-[2-(1,3-dioxoisoindol-2-yl)oxyethoxy]-3,4-dihydro-1H-isoquinolin-2-yl]-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]carbamate

tert-butyl N-[[7-[2-(1,3-dioxoisoindol-2-yl)oxyethoxy]-3,4-dihydro-1H-isoquinolin-2-yl]-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]carbamate (PubChem CID 158669449) has the molecular formula C30H36N4O8 and a molecular weight of 580.64 g/mol. Its IUPAC name is tert-butyl N-[[7-[2-(1,3-dioxoisoindol-2-yl)oxyethoxy]-3,4-dihydro-1H-isoquinolin-2-yl]-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[[7-[2-(1,3-dioxoisoindol-2-yl)oxyethoxy]-3,4-dihydro-1H-isoquinolin-2-yl]-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]carbamate
• PubChem CID: 158669449
• Molecular Formula: C30H36N4O8
• Molecular Weight: 580.64 g/mol
• Exact Mass: 580.25
• IUPAC Name: tert-butyl N-[[7-[2-(1,3-dioxoisoindol-2-yl)oxyethoxy]-3,4-dihydro-1H-isoquinolin-2-yl]-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]carbamate
• SMILES: CC(C)(C)OC(=O)N=C(NC(=O)OC(C)(C)C)N1CCc2ccc(OCCON3C(=O)c4ccccc4C3=O)cc2C1
• InChI: InChI=1S/C30H36N4O8/c1-29(2,3)41-27(37)31-26(32-28(38)42-30(4,5)6)33-14-13-19-11-12-21(17-20(19)18-33)39-15-16-40-34-24(35)22-9-7-8-10-23(22)25(34)36/h7-12,17H,13-16,18H2,1-6H3,(H,31,32,37,38)
• InChIKey: HOOYICJREMNUJR-UHFFFAOYSA-N
• XLogP: 4.47
• TPSA: 136.07 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	580.64
LogP ≤ 5	4.47
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[7-[2-(1,3-dioxoisoindol-2-yl)oxyethoxy]-3,4-dihydro-1H-isoquinolin-2-yl]-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]carbamate?

The IUPAC name of tert-butyl N-[[7-[2-(1,3-dioxoisoindol-2-yl)oxyethoxy]-3,4-dihydro-1H-isoquinolin-2-yl]-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]carbamate (CID 158669449) is tert-butyl N-[[7-[2-(1,3-dioxoisoindol-2-yl)oxyethoxy]-3,4-dihydro-1H-isoquinolin-2-yl]-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]carbamate.

What is the SMILES notation for tert-butyl N-[[7-[2-(1,3-dioxoisoindol-2-yl)oxyethoxy]-3,4-dihydro-1H-isoquinolin-2-yl]-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]carbamate?

The canonical SMILES for tert-butyl N-[[7-[2-(1,3-dioxoisoindol-2-yl)oxyethoxy]-3,4-dihydro-1H-isoquinolin-2-yl]-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]carbamate is CC(C)(C)OC(=O)N=C(NC(=O)OC(C)(C)C)N1CCc2ccc(OCCON3C(=O)c4ccccc4C3=O)cc2C1.

What is the InChIKey of tert-butyl N-[[7-[2-(1,3-dioxoisoindol-2-yl)oxyethoxy]-3,4-dihydro-1H-isoquinolin-2-yl]-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]carbamate?

The InChIKey is HOOYICJREMNUJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H36N4O8/c1-29(2,3)41-27(37)31-26(32-28(38)42-30(4,5)6)33-14-13-19-11-12-21(17-20(19)18-33)39-15-16-40-34-24(35)22-9-7-8-10-23(22)25(34)36/h7-12,17H,13-16,18H2,1-6H3,(H,31,32,37,38).

What are the key properties of tert-butyl N-[[7-[2-(1,3-dioxoisoindol-2-yl)oxyethoxy]-3,4-dihydro-1H-isoquinolin-2-yl]-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]carbamate?

tert-butyl N-[[7-[2-(1,3-dioxoisoindol-2-yl)oxyethoxy]-3,4-dihydro-1H-isoquinolin-2-yl]-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]carbamate has a molecular weight of 580.64 g/mol, XLogP of 4.47, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[[7-[2-(1,3-dioxoisoindol-2-yl)oxyethoxy]-3,4-dihydro-1H-isoquinolin-2-yl]-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]carbamate is sourced from PubChem (CID 158669449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).