tert-butyl N-[3-[2-[2-[2-[[3-(2,6-dioxopiperidin-3-yl)-4-oxophthalazin-6-yl]amino]ethoxy]ethoxy]ethoxy]phenyl]carbamate

C30H37N5O8 — CID 166142025

About tert-butyl N-[3-[2-[2-[2-[[3-(2,6-dioxopiperidin-3-yl)-4-oxophthalazin-6-yl]amino]ethoxy]ethoxy]ethoxy]phenyl]carbamate

tert-butyl N-[3-[2-[2-[2-[[3-(2,6-dioxopiperidin-3-yl)-4-oxophthalazin-6-yl]amino]ethoxy]ethoxy]ethoxy]phenyl]carbamate (PubChem CID 166142025) has the molecular formula C30H37N5O8 and a molecular weight of 595.65 g/mol. Its IUPAC name is tert-butyl N-[3-[2-[2-[2-[[3-(2,6-dioxopiperidin-3-yl)-4-oxophthalazin-6-yl]amino]ethoxy]ethoxy]ethoxy]phenyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[3-[2-[2-[2-[[3-(2,6-dioxopiperidin-3-yl)-4-oxophthalazin-6-yl]amino]ethoxy]ethoxy]ethoxy]phenyl]carbamate
• PubChem CID: 166142025
• Molecular Formula: C30H37N5O8
• Molecular Weight: 595.65 g/mol
• Exact Mass: 595.26
• IUPAC Name: tert-butyl N-[3-[2-[2-[2-[[3-(2,6-dioxopiperidin-3-yl)-4-oxophthalazin-6-yl]amino]ethoxy]ethoxy]ethoxy]phenyl]carbamate
• SMILES: CC(C)(C)OC(=O)Nc1cccc(OCCOCCOCCNc2ccc3cnn(C4CCC(=O)NC4=O)c(=O)c3c2)c1
• InChI: InChI=1S/C30H37N5O8/c1-30(2,3)43-29(39)33-22-5-4-6-23(17-22)42-16-15-41-14-13-40-12-11-31-21-8-7-20-19-32-35(28(38)24(20)18-21)25-9-10-26(36)34-27(25)37/h4-8,17-19,25,31H,9-16H2,1-3H3,(H,33,39)(H,34,36,37)
• InChIKey: RLJVXSOHQPRCMB-UHFFFAOYSA-N
• XLogP: 3.25
• TPSA: 159.11 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 13
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	595.65
LogP ≤ 5	3.25
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-[2-[2-[2-[[3-(2,6-dioxopiperidin-3-yl)-4-oxophthalazin-6-yl]amino]ethoxy]ethoxy]ethoxy]phenyl]carbamate?

The IUPAC name of tert-butyl N-[3-[2-[2-[2-[[3-(2,6-dioxopiperidin-3-yl)-4-oxophthalazin-6-yl]amino]ethoxy]ethoxy]ethoxy]phenyl]carbamate (CID 166142025) is tert-butyl N-[3-[2-[2-[2-[[3-(2,6-dioxopiperidin-3-yl)-4-oxophthalazin-6-yl]amino]ethoxy]ethoxy]ethoxy]phenyl]carbamate.

What is the SMILES notation for tert-butyl N-[3-[2-[2-[2-[[3-(2,6-dioxopiperidin-3-yl)-4-oxophthalazin-6-yl]amino]ethoxy]ethoxy]ethoxy]phenyl]carbamate?

The canonical SMILES for tert-butyl N-[3-[2-[2-[2-[[3-(2,6-dioxopiperidin-3-yl)-4-oxophthalazin-6-yl]amino]ethoxy]ethoxy]ethoxy]phenyl]carbamate is CC(C)(C)OC(=O)Nc1cccc(OCCOCCOCCNc2ccc3cnn(C4CCC(=O)NC4=O)c(=O)c3c2)c1.

What is the InChIKey of tert-butyl N-[3-[2-[2-[2-[[3-(2,6-dioxopiperidin-3-yl)-4-oxophthalazin-6-yl]amino]ethoxy]ethoxy]ethoxy]phenyl]carbamate?

The InChIKey is RLJVXSOHQPRCMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H37N5O8/c1-30(2,3)43-29(39)33-22-5-4-6-23(17-22)42-16-15-41-14-13-40-12-11-31-21-8-7-20-19-32-35(28(38)24(20)18-21)25-9-10-26(36)34-27(25)37/h4-8,17-19,25,31H,9-16H2,1-3H3,(H,33,39)(H,34,36,37).

What are the key properties of tert-butyl N-[3-[2-[2-[2-[[3-(2,6-dioxopiperidin-3-yl)-4-oxophthalazin-6-yl]amino]ethoxy]ethoxy]ethoxy]phenyl]carbamate?

tert-butyl N-[3-[2-[2-[2-[[3-(2,6-dioxopiperidin-3-yl)-4-oxophthalazin-6-yl]amino]ethoxy]ethoxy]ethoxy]phenyl]carbamate has a molecular weight of 595.65 g/mol, XLogP of 3.25, 13 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[3-[2-[2-[2-[[3-(2,6-dioxopiperidin-3-yl)-4-oxophthalazin-6-yl]amino]ethoxy]ethoxy]ethoxy]phenyl]carbamate is sourced from PubChem (CID 166142025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).