tert-butyl (NE)-N-[(2,3-dioxo-5-phenyl-1,6,7,9-tetrahydropyrrolo[3,2-h]isoquinolin-8-yl)-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]carbamate

C28H32N4O6 — CID 59647428

About tert-butyl (NE)-N-[(2,3-dioxo-5-phenyl-1,6,7,9-tetrahydropyrrolo[3,2-h]isoquinolin-8-yl)-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]carbamate

tert-butyl (NE)-N-[(2,3-dioxo-5-phenyl-1,6,7,9-tetrahydropyrrolo[3,2-h]isoquinolin-8-yl)-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]carbamate (PubChem CID 59647428) has the molecular formula C28H32N4O6 and a molecular weight of 520.59 g/mol. Its IUPAC name is tert-butyl (NE)-N-[(2,3-dioxo-5-phenyl-1,6,7,9-tetrahydropyrrolo[3,2-h]isoquinolin-8-yl)-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]carbamate.

Molecular Properties

• Compound Name: tert-butyl (NE)-N-[(2,3-dioxo-5-phenyl-1,6,7,9-tetrahydropyrrolo[3,2-h]isoquinolin-8-yl)-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]carbamate
• PubChem CID: 59647428
• Molecular Formula: C28H32N4O6
• Molecular Weight: 520.59 g/mol
• Exact Mass: 520.23
• IUPAC Name: tert-butyl (NE)-N-[(2,3-dioxo-5-phenyl-1,6,7,9-tetrahydropyrrolo[3,2-h]isoquinolin-8-yl)-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]carbamate
• SMILES: CC(C)(C)OC(=O)/N=C(\NC(=O)OC(C)(C)C)N1CCc2c(-c3ccccc3)cc3c(c2C1)NC(=O)C3=O
• InChI: InChI=1S/C28H32N4O6/c1-27(2,3)37-25(35)30-24(31-26(36)38-28(4,5)6)32-13-12-17-18(16-10-8-7-9-11-16)14-19-21(20(17)15-32)29-23(34)22(19)33/h7-11,14H,12-13,15H2,1-6H3,(H,29,33,34)(H,30,31,35,36)
• InChIKey: NYLJXMWLUNAXJX-UHFFFAOYSA-N
• XLogP: 4.66
• TPSA: 126.40 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 1
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	520.59
LogP ≤ 5	4.66
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl (NE)-N-[(2,3-dioxo-5-phenyl-1,6,7,9-tetrahydropyrrolo[3,2-h]isoquinolin-8-yl)-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]carbamate?

The IUPAC name of tert-butyl (NE)-N-[(2,3-dioxo-5-phenyl-1,6,7,9-tetrahydropyrrolo[3,2-h]isoquinolin-8-yl)-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]carbamate (CID 59647428) is tert-butyl (NE)-N-[(2,3-dioxo-5-phenyl-1,6,7,9-tetrahydropyrrolo[3,2-h]isoquinolin-8-yl)-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]carbamate.

What is the SMILES notation for tert-butyl (NE)-N-[(2,3-dioxo-5-phenyl-1,6,7,9-tetrahydropyrrolo[3,2-h]isoquinolin-8-yl)-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]carbamate?

The canonical SMILES for tert-butyl (NE)-N-[(2,3-dioxo-5-phenyl-1,6,7,9-tetrahydropyrrolo[3,2-h]isoquinolin-8-yl)-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]carbamate is CC(C)(C)OC(=O)/N=C(\NC(=O)OC(C)(C)C)N1CCc2c(-c3ccccc3)cc3c(c2C1)NC(=O)C3=O.

What is the InChIKey of tert-butyl (NE)-N-[(2,3-dioxo-5-phenyl-1,6,7,9-tetrahydropyrrolo[3,2-h]isoquinolin-8-yl)-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]carbamate?

The InChIKey is NYLJXMWLUNAXJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32N4O6/c1-27(2,3)37-25(35)30-24(31-26(36)38-28(4,5)6)32-13-12-17-18(16-10-8-7-9-11-16)14-19-21(20(17)15-32)29-23(34)22(19)33/h7-11,14H,12-13,15H2,1-6H3,(H,29,33,34)(H,30,31,35,36).

What are the key properties of tert-butyl (NE)-N-[(2,3-dioxo-5-phenyl-1,6,7,9-tetrahydropyrrolo[3,2-h]isoquinolin-8-yl)-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]carbamate?

tert-butyl (NE)-N-[(2,3-dioxo-5-phenyl-1,6,7,9-tetrahydropyrrolo[3,2-h]isoquinolin-8-yl)-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]carbamate has a molecular weight of 520.59 g/mol, XLogP of 4.66, 1 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (NE)-N-[(2,3-dioxo-5-phenyl-1,6,7,9-tetrahydropyrrolo[3,2-h]isoquinolin-8-yl)-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]carbamate is sourced from PubChem (CID 59647428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).