tert-butyl N-[2-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)phenyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate

C23H26N4O7 — CID 169328566

About tert-butyl N-[2-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)phenyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate

tert-butyl N-[2-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)phenyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate (PubChem CID 169328566) has the molecular formula C23H26N4O7 and a molecular weight of 470.48 g/mol. Its IUPAC name is tert-butyl N-[2-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)phenyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[2-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)phenyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
• PubChem CID: 169328566
• Molecular Formula: C23H26N4O7
• Molecular Weight: 470.48 g/mol
• Exact Mass: 470.18
• IUPAC Name: tert-butyl N-[2-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)phenyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
• SMILES: CC(C)(C)OC(=O)N(C(=O)OC(C)(C)C)c1ccccc1-n1c(N)c2c(cc1=O)C(=O)NC2=O
• InChI: InChI=1S/C23H26N4O7/c1-22(2,3)33-20(31)27(21(32)34-23(4,5)6)14-10-8-7-9-13(14)26-15(28)11-12-16(17(26)24)19(30)25-18(12)29/h7-11H,24H2,1-6H3,(H,25,29,30)
• InChIKey: OMXBMSBPYKJLTC-UHFFFAOYSA-N
• XLogP: 2.98
• TPSA: 150.03 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 2
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	470.48
LogP ≤ 5	2.98
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)phenyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?

The IUPAC name of tert-butyl N-[2-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)phenyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate (CID 169328566) is tert-butyl N-[2-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)phenyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate.

What is the SMILES notation for tert-butyl N-[2-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)phenyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?

The canonical SMILES for tert-butyl N-[2-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)phenyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate is CC(C)(C)OC(=O)N(C(=O)OC(C)(C)C)c1ccccc1-n1c(N)c2c(cc1=O)C(=O)NC2=O.

What is the InChIKey of tert-butyl N-[2-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)phenyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?

The InChIKey is OMXBMSBPYKJLTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N4O7/c1-22(2,3)33-20(31)27(21(32)34-23(4,5)6)14-10-8-7-9-13(14)26-15(28)11-12-16(17(26)24)19(30)25-18(12)29/h7-11H,24H2,1-6H3,(H,25,29,30).

What are the key properties of tert-butyl N-[2-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)phenyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?

tert-butyl N-[2-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)phenyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate has a molecular weight of 470.48 g/mol, XLogP of 2.98, 2 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[2-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)phenyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate is sourced from PubChem (CID 169328566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).